CC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1 ZINC000001380925 KF Annotated Anodyne COC(=O)c1[nH]c2c(c1C(=O)OC)[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000001484203 KF Annotated Mild COc1ccc(-n2nc(C#N)c3[nH]c(=O)n(-c4ccc(-c5ccccc5S(C)(=O)=O)cc4F)c(=O)c32)cc1 ZINC000001490566 KF Annotated Mild COc1cc2oc3c(c(=O)c2cc1O)C(=O)c1c(ccc2cc4c(c(O)c12)C(=O)N1CCO[C@]1(C)C4)C3=O ZINC000001493067 KF Annotated Clean COC1=CC(=O)c2c(cc(CO[P@@](N)(=O)N(CCBr)CCBr)n2C)C1=O ZINC000001493778 KF Annotated Reactive O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO ZINC000010450275 KF Annotated Mild NCCOCCOCCOCCNC(=S)Nc1ccc(C2=C3C=CC(=O)C=C3Cc3cc(O)ccc32)c(C(=O)O)c1 ZINC000100008451 KF Annotated Mild CN1C=CCC(C(=O)NC[C@H](OC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c2ccccc2)=C1 ZINC000100021558 KF Annotated Anodyne CN1C=CCC(C(=O)NC[C@H](OC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c2ccccc2)=C1 ZINC000100021560 KF Annotated Anodyne CN1C=CCC(C(=O)NC[C@@H](OC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c2ccccc2)=C1 ZINC000100021562 KF Annotated Anodyne CN1C=CCC(C(=O)NC[C@@H](OC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c2ccccc2)=C1 ZINC000100021566 KF Annotated Anodyne CN(CCCNC(=O)c1cccc2ccc(-c3ccncc3)nc12)CCCNc1n[n+]([O-])c2ccccc2[n+]1[O-] ZINC000100048137 KF Annotated Anodyne CCO/C(O)=C1\C(COCCNC2=NS(=O)N=C2N)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000100049633 KF Annotated Anodyne CCO/C(O)=C1\C(COCCNC2=NS(=O)N=C2N)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000100049634 KF Annotated Anodyne COC1=C(N[C@@H](C)C(C)=O)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O ZINC000100079440 KF Annotated Mild COC1=C(N[C@H](C)C(C)=O)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O ZINC000100079442 KF Annotated Mild CC[C@@H](C)/C=C/C=C/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000100088753 KF Annotated Mild in-vitro CC[C@H](C)/C=C/C=C/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000100088756 KF Annotated Mild in-vitro CCCC[C@@H](C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O ZINC000100089326 KF Annotated Mild in-vitro CCCC[C@H](C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O ZINC000100089332 KF Annotated Mild in-vitro CC[C@@H](C)CC/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O ZINC000100089339 KF Annotated Mild in-vitro CC[C@H](C)CC/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O ZINC000100089342 KF Annotated Mild in-vitro C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@H](O)[C@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C/C(=O)[C@@H]1O ZINC000100091833 KF Annotated Mild in-vitro C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@H](O)[C@@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C/C(=O)[C@@H]1O ZINC000100091836 KF Annotated Mild in-vitro CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cn1 ZINC000100095537 KF Annotated Anodyne O=C(/C=C/C=C/C1CCCCC1)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@@H]2C1=O ZINC000100099902 KF Annotated Mild in-vitro O=C(/C=C/C=C/C1CCCCC1)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@@H]2C1=O ZINC000100099903 KF Annotated Mild in-vitro O=C(/C=C/C=C/C1CCCCC1)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000100099904 KF Annotated Mild in-vitro O=C(/C=C/C=C/C1CCCCC1)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000100099906 KF Annotated Mild in-vitro O=C(O)c1cc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)ccc1N1CCOCC1 ZINC000100100218 KF Annotated Reactive O=C(O)c1cc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H](Br)[C@H]4Br)[C@@H]3C2=O)ccc1N1CCOCC1 ZINC000100100221 KF Annotated Reactive C=C1C[C@]23C[C@@H]4[C@@H]5[C@@]6(C)C[C@H](OC(=O)c7ccccc7)[C@@H](OC(C)=O)[C@@]57[C@H]2[C@H](OC(C)=O)[C@@H]1[C@H](O)[C@H]3[C@H]7N4C6 ZINC000100131118 KF Annotated Mild in-vitro C=C1C[C@@]23C[C@@H]4[C@@H]5[C@@]6(C)C[C@H](OC(=O)c7ccccc7)[C@@H](OC(C)=O)[C@]57[C@@H]([C@@H]2[C@@H](O)[C@H]1[C@@H](OC(C)=O)[C@H]37)N4C6 ZINC000100131124 KF Annotated Mild in-vitro C=C1C[C@@]23C[C@@H]4[C@@H]5[C@@]6(C)C[C@H](OC(=O)c7ccccc7)[C@@H](OC(C)=O)[C@@]57[C@H]2[C@H](OC(C)=O)[C@@H]1[C@H](O)[C@H]3[C@H]7N4C6 ZINC000100131127 KF Annotated Mild in-vitro C=C1C[C@]23C[C@@H]4[C@@H]5[C@@]6(C)C[C@H](OC(=O)c7ccccc7)[C@@H](OC(C)=O)[C@]57[C@@H]([C@@H]2[C@@H](O)[C@H]1[C@@H](OC(C)=O)[C@H]37)N4C6 ZINC000100131132 KF Annotated Mild in-vitro CCC(=O)O[C@H]1/C=C\C(C)=C/C[C@@H](O)/C=C\C(C)=C/[C@@H](NC(=O)C(C)=O)[C@@]2(C)C(=O)O[C@H](C1)[C@H](C)C2=O ZINC000100302770 KF Annotated Anodyne in-vitro CCC(=O)O[C@@H]1/C=C\C(C)=C/C[C@@H](O)/C=C\C(C)=C/[C@@H](NC(=O)C(C)=O)[C@@]2(C)C(=O)O[C@H](C1)[C@H](C)C2=O ZINC000100302774 KF Annotated Anodyne in-vitro CCC(=O)O[C@H]1/C=C\C(C)=C/C[C@@H](O)/C=C\C(C)=C/[C@@H](NC(=O)C(C)=O)[C@@]2(C)C(=O)O[C@@H](C1)[C@H](C)C2=O ZINC000100302778 KF Annotated Anodyne in-vitro CCC(=O)O[C@@H]1/C=C\C(C)=C/C[C@@H](O)/C=C\C(C)=C/[C@@H](NC(=O)C(C)=O)[C@@]2(C)C(=O)O[C@@H](C1)[C@H](C)C2=O ZINC000100302781 KF Annotated Anodyne in-vitro CC(C)C/C=C/C=C/C=C/C(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@@H]2C1=O ZINC000100305461 KF Annotated Mild in-vitro CC(C)C/C=C/C=C/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@@H]2C1=O ZINC000100305466 KF Annotated Mild in-vitro CC(C)C/C=C/C=C/C=C/C(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000100305470 KF Annotated Mild in-vitro CC(C)C/C=C/C=C/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000100305471 KF Annotated Mild in-vitro CC[C@H]1C[C@@H](C)C(=O)/C=C\C=C\C[C@H](C)OC(=O)C[C@H](O)[C@H](OC)[C@@H]1O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1O ZINC000100305545 KF Annotated Mild in-vitro C/C=C/C=C/C=C/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000100305910 KF Annotated Mild in-vitro CCCC/C=C/C=C/C=C\C(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@@H]2C1=O ZINC000100306379 KF Annotated Mild in-vitro CCCC/C=C/C=C/C=C\C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@@H]2C1=O ZINC000100306382 KF Annotated Mild in-vitro CCCC/C=C/C=C/C=C\C(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000100306387 KF Annotated Mild in-vitro CCCC/C=C/C=C/C=C\C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000100306391 KF Annotated Mild in-vitro CO[C@H](C)[C@H]1[C@@H]2[C@H]3C[C@@H]4/C=C\C(=O)C5=C(O)[C@@H](CCCNC(=O)/C=C\C[C@@H]4[C@@H]([C@@H]3C[C@H]1C)[C@H]1O[C@H]21)NC5=O ZINC000100308133 KF Annotated Mild in-vitro CO[C@H](C)[C@H]1[C@@H]2[C@H]3C[C@@H]4/C=C/C(=O)C5=C(O)[C@@H](CCCNC(=O)/C=C\C[C@@H]4[C@@H]([C@@H]3C[C@H]1C)[C@H]1O[C@H]21)NC5=O ZINC000100308139 KF Annotated Mild in-vitro CO[C@H](C)[C@H]1[C@@H]2[C@H]3C[C@@H]4/C=C\C(=O)C5=C(O)[C@@H](CCCNC(=O)/C=C/C[C@@H]4[C@@H]([C@@H]3C[C@H]1C)[C@H]1O[C@H]21)NC5=O ZINC000100308145 KF Annotated Mild in-vitro CO[C@H](C)[C@H]1[C@@H]2[C@H]3C[C@@H]4/C=C/C(=O)C5=C(O)[C@@H](CCCNC(=O)/C=C/C[C@@H]4[C@@H]([C@@H]3C[C@H]1C)[C@H]1O[C@H]21)NC5=O ZINC000100308151 KF Annotated Mild in-vitro COc1ccc([C@@H]2C/C(=C3/C(=O)N=c4ccc(Cl)cc4=C3c3ccccc3)NN2S(C)(=O)=O)cc1OC ZINC000100454714 KF Annotated Anodyne COc1ccc([C@H]2C/C(=C3/C(=O)N=c4ccc(Cl)cc4=C3c3ccccc3)NN2S(C)(=O)=O)cc1OC ZINC000100454721 KF Annotated Anodyne COc1ccccc1[C@@H]1C/C(=C2/C(=O)N=c3ccc(Cl)cc3=C2c2ccccc2)NN1S(C)(=O)=O ZINC000100459068 KF Annotated Anodyne COc1ccccc1[C@H]1C/C(=C2/C(=O)N=c3ccc(Cl)cc3=C2c2ccccc2)NN1S(C)(=O)=O ZINC000100459073 KF Annotated Anodyne COc1ccc(OC)c([C@@H]2C/C(=C3/C(=O)N=c4ccc(Cl)cc4=C3c3ccccc3)NN2S(C)(=O)=O)c1 ZINC000100489219 KF Annotated Anodyne COc1ccc(OC)c([C@H]2C/C(=C3/C(=O)N=c4ccc(Cl)cc4=C3c3ccccc3)NN2S(C)(=O)=O)c1 ZINC000100489222 KF Annotated Anodyne CNC(=O)c1c([125I])c(NC(C)=O)c([125I])c(C(=O)O)c1[125I] ZINC000100522203 KF Annotated Anodyne in-man COC(=O)c1ccc(Cn2[nH]nc3c(=O)nc([C@@H]4CCCN(S(=O)(=O)c5cccc(Cl)c5)C4)nc2-3)cc1 ZINC000100607364 KF Annotated Anodyne COC(=O)c1ccc(Cn2[nH]nc3c(=O)nc([C@H]4CCCN(S(=O)(=O)c5cccc(Cl)c5)C4)nc2-3)cc1 ZINC000100607369 KF Annotated Anodyne O=c1nc([C@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)nc2n(Cc3ccc4c(c3)OCCO4)[nH]nc1-2 ZINC000100609784 KF Annotated Anodyne O=c1nc([C@@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)nc2n(Cc3ccc4c(c3)OCCO4)[nH]nc1-2 ZINC000100609788 KF Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C(=O)[C@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@H]1C ZINC000100616617 KF Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C(=O)[C@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C ZINC000100616623 KF Annotated Mild C=C1[C@@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000100616624 KF Annotated Mild N[C@H]1CC[C@@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000100634537 KF Annotated Mild CN(CCOCCNC(=S)NC(=O)C1=C[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2C=C1)Cc1ccccc1 ZINC000100719680 KF Annotated Clean N#CC1(NC(=O)[C@H](Cc2c(F)cccc2F)NC(=O)c2ccc(-c3ccccc3Cl)[n+]([O-])c2)CCS(=O)(=O)CC1 ZINC000100731342 KF Annotated Mild CC[C@@H](NC(=O)[C@H](CCS(=O)(=O)c1ccccc1)NC1=NS(=O)(=O)c2ccccc21)C(=O)c1nc(-c2ccccc2)no1 ZINC000100731805 KF Annotated Anodyne COc1ccc(/C=C/C(=O)O[C@H]2C[C@]34CCN[C@@]35C[C@H](O[C@@]5(OC)[C@@H]2OC)c2ccc(OC)c(O)c24)cc1O ZINC000100735884 KF Annotated Anodyne COc1ccc(/C=C/C(=O)O[C@@H]2C[C@@]34CCN[C@]35C[C@@H](O[C@]5(OC)[C@@H]2OC)c2ccc(OC)c(O)c24)cc1O ZINC000100735885 KF Annotated Anodyne COc1ccc(/C=C/C(=O)O[C@H]2C[C@@]34CCN[C@]35C[C@@H](O[C@]5(OC)[C@@H]2OC)c2ccc(OC)c(O)c24)cc1O ZINC000100735888 KF Annotated Anodyne CCCCOC(=O)[C@@]1(OC(C)=O)C[C@@H](OC(C)=O)[C@H](OC(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(C)=O)C1 ZINC000100751945 KF Annotated Anodyne CCCCOC(=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@H](OC(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(C)=O)C1 ZINC000100751946 KF Annotated Anodyne C=C1C[C@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46[C@@H]([C@@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36)N(C)C5 ZINC000100751965 KF Annotated Mild COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](O)[C@@]34O[C@](OC)(C[C@@H](OC(C)=O)[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000100774799 KF Annotated Anodyne in-man endogenous COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](O)[C@@]34O[C@](OC)(C[C@@H](OC(C)=O)[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000100774800 KF Annotated Anodyne in-man endogenous COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@@]34O[C@](OC)(C[C@@H](OC(C)=O)[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000100774803 KF Annotated Anodyne in-man endogenous COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@@]34O[C@](OC)(C[C@@H](OC(C)=O)[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000100774806 KF Annotated Anodyne in-man endogenous CCCC[C@@H](C)C(=O)[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000100777047 KF Annotated Anodyne in-man endogenous CCCC[C@H](C)C(=O)[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000100777048 KF Annotated Anodyne in-man endogenous CCCC[C@@H](C)C(=O)[C@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000100777050 KF Annotated Anodyne in-man endogenous CCCC[C@H](C)C(=O)[C@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000100777051 KF Annotated Anodyne in-man endogenous COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@](OC)(C[C@@H](O)[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000100777360 KF Annotated Anodyne in-man endogenous COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@](OC)(C[C@@H](O)[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000100777362 KF Annotated Anodyne in-man endogenous COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@](OC)(C[C@@H](O)[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000100777366 KF Annotated Anodyne in-man endogenous COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@](OC)(C[C@@H](O)[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000100777369 KF Annotated Anodyne in-man endogenous COCCCNc1nccc(-c2[nH]c([C@@H]3OC[C@](C)(C(=O)NCCOC)CO3)nc2-c2ccc(F)cc2)n1 ZINC000100821883 KF Annotated Anodyne CC(=O)O[C@H]1/C=C\[C@](C)(O)C[C@H](C)C/C=C/[C@H]2[C@@H](O)[C@@](C)(O)[C@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000100823757 KF Annotated Anodyne in-man CC(=O)O[C@H]1/C=C\[C@](C)(O)C[C@H](C)C/C=C/[C@H]2[C@@H](O)[C@@](C)(O)[C@@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000100823759 KF Annotated Anodyne in-man CC(=O)O[C@H]1/C=C\[C@](C)(O)C[C@H](C)C/C=C/[C@H]2[C@@H](O)[C@@](C)(O)[C@H](C)[C@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000100823760 KF Annotated Anodyne in-man CC(=O)O[C@H]1/C=C\[C@](C)(O)C[C@H](C)C/C=C/[C@H]2[C@@H](O)[C@@](C)(O)[C@@H](C)[C@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000100823761 KF Annotated Anodyne in-man NCCS[C@H]1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 ZINC000100825571 KF Annotated Clean in-man NCCS[C@H]1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 ZINC000100825574 KF Annotated Clean in-man CCOC(=O)C1=NN(c2ccc(S(=O)(=O)O)cc2)[C@@H](/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)C1=O ZINC000100825647 KF Annotated Clean in-man CC(=O)CCc1ccc(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1 ZINC000100827905 KF Annotated Clean in-man CC(=O)CCc1ccc(O[C@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1 ZINC000100827907 KF Annotated Clean in-man COCCN1C[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)C1 ZINC000100849339 KF Annotated Mild COCCN1C[C@H](O)[C@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)C1 ZINC000100849341 KF Annotated Mild COC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@]3(C)[C@H]1OC(=O)[C@](O)(CCCC(C)(C)O)CC(=O)O)OCO4 ZINC000100867479 KF Annotated Anodyne COC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@]3(C)[C@@H]1OC(=O)[C@](O)(CCCC(C)(C)O)CC(=O)O)OCO4 ZINC000100867481 KF Annotated Anodyne C=CC1=C(C)[C@@H](/C=C2\N=C(C3=c4[nH]/c(=C\c5[nH]c(C=O)c(C)c5CC)c(C)c4C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O ZINC000100898178 KF Annotated Anodyne in-vitro C=CC1=C(C)[C@H](/C=C2\N=C(C3=c4[nH]/c(=C\c5[nH]c(C=O)c(C)c5CC)c(C)c4C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O ZINC000100898181 KF Annotated Anodyne in-vitro C=C1C[C@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46[C@@H]([C@@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36)N(C)C5 ZINC000100899145 KF Annotated Mild in-vitro C=C1C[C@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46[C@H]([C@@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36)N(C)C5 ZINC000100899148 KF Annotated Mild in-vitro C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@](/C=C/C=C/CCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000100899359 KF Annotated Mild in-vitro CN(C)CCNc1nccc(-c2[nH]c([C@@H]3OC[C@@](C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1 ZINC000100965838 KF Annotated Anodyne CN(C)CCCNc1nccc(-c2[nH]c([C@@H]3OC[C@@](C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1 ZINC000100968115 KF Annotated Anodyne COC(=O)c1[nH]c2c(c1C(=O)OC)[C@@]13C[C@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000100970779 KF Annotated Mild COC(=O)c1[nH]c2c(c1C(=O)OC)[C@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000100970786 KF Annotated Mild O=C(O)c1cc(N2C(=O)c3ccc(OC4=C[C@H]5C(=O)N(c6ccc(O)c(C(=O)O)c6)C(=O)[C@@H]5C=C4)cc3C2=O)ccc1O ZINC000101000252 KF Annotated Anodyne O=C(O)c1cc(N2C(=O)c3ccc(OC4=C[C@@H]5C(=O)N(c6ccc(O)c(C(=O)O)c6)C(=O)[C@@H]5C=C4)cc3C2=O)ccc1O ZINC000101000257 KF Annotated Anodyne O=C(O)c1cc(N2C(=O)c3ccc(OC4=C[C@@H]5C(=O)N(c6ccc(O)c(C(=O)O)c6)C(=O)[C@H]5C=C4)cc3C2=O)ccc1O ZINC000101000261 KF Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NC(=O)CN(C)C)ccc21 ZINC000101037481 KF Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)C(C)C)ccc3N2)c(O)c2cccnc21 ZINC000101048747 KF Annotated Anodyne C=CCN1C(=O)/C(=c2/s/c(=C3/SCCN3C)c(=O)n2CC)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C ZINC000101053301 KF Annotated Mild O=P(O)(O)Oc1ccc(-c2nc(O)c3cc([127I])ccc3n2)c(OP(=O)(O)O)c1 ZINC000101072688 KF Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC4CCCC4)ccc3N2)c(O)c2cccnc21 ZINC000101085922 KF Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)N4CCCCC4)ccc3N2)c(O)c2cccnc21 ZINC000101100132 KF Annotated Anodyne COCC(=O)O[C@H]1[C@@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@H](C)[C@H]1OC ZINC000101171008 KF Annotated Mild Cn1cc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cn(C)c2ccc(Cl)cc12 ZINC000101201280 KF Annotated Anodyne C=CCOC(=O)/C(C#N)=C1\S[C@@H](CNc2ccc(NC(=O)NCCN3CCCC3)cc2)C(=O)N1CC ZINC000101204268 KF Annotated Reactive CN1C[C@@H]2C[C@@H]1CN2c1ccc(N/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1 ZINC000101215981 KF Annotated Anodyne CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC(=O)OC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12 ZINC000101253549 KF Annotated Mild C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000101260753 KF Annotated Mild CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3cc(CNS(C)(=O)=O)ccc32)C(=O)N1Cc1ccc(F)cc1 ZINC000101287972 KF Annotated Anodyne CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(NS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1 ZINC000101287979 KF Annotated Anodyne CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1 ZINC000101287986 KF Annotated Anodyne Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CNS(C)(=O)=O)cccc43)=C(O)[C@@H]2C(C)(C)C)ccc1F ZINC000101287992 KF Annotated Anodyne CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(OCS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1 ZINC000101288007 KF Annotated Anodyne C[C@@]1(C(=O)N2CCOCC2)CO[C@@H](c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCC#N)n3)[nH]2)OC1 ZINC000101348116 KF Annotated Mild C[C@@H]1c2c(O)cc(O)c3c2[C@H]2[C@H](CC(=O)C4=C(O)c5c(O)cc(O)cc5[C@@H](C3=O)[C@]42Cc2cc(O)cc(=O)o2)[C@H]1O ZINC000101386229 KF Annotated Mild NC(=O)C12CC3C[C@H](C1)C(NC(=O)[C@H]1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)[C@H](C3)C2 ZINC000101390228 KF Annotated Anodyne NC(=O)C12CC3C[C@H](C1)C(NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)[C@H](C3)C2 ZINC000101390232 KF Annotated Anodyne CCN1C(=O)/C(=c2/s/c(=C3/SCCN3C)c(=O)n2CC)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C ZINC000101393111 KF Annotated Mild O=C1[C@@]2(Br)C=C(Br)[C@@H]([C@H]3[C@]2(Br)C=C(Br)C(=O)[C@]32CO2)[C@@]12CO2 ZINC000101419166 KF Annotated Mild O=C1C(Br)=C[C@@]2(Br)[C@H]([C@H]3C(Br)=C[C@@]2(Br)C(=O)[C@]32CO2)[C@@]12CO2 ZINC000101419175 KF Annotated Mild Cc1c(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCN2CCOCC2)c(=O)n(-c2ccccc2)n1C ZINC000101477958 KF Annotated Mild Cc1c(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCN2CCOCC2)c(=O)n(-c2ccccc2)n1C ZINC000101477959 KF Annotated Mild CC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]2[C@H](O)[C@@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000101479254 KF Annotated Anodyne COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(C(=O)O)cc4)N[C@@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)c([N+](=O)[O-])c1 ZINC000101491887 KF Annotated Bother CCCCCCCCCCCCSCC1=C(N)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O ZINC000101502219 KF Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(Cn3cnc4c(N)ncnc43)nn2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000101512680 KF Annotated Mild COc1cc(O)c2c(c1)[C@@H]([C@H]1OC[C@H](OC(C)=O)[C@H](OC(=O)C=C(C)C)[C@H]1O)c1cc(C)cc(O)c1C2=O ZINC000101529211 KF Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2 ZINC000101543991 KF Annotated Anodyne CCCC[C@@H](COC(=O)C(C)(C)C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000101547266 KF Annotated Anodyne COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3[C@H](O)[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@@H](C2)N3C)cc(OC)c1OC ZINC000101566320 KF Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)C(=O)[C@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000101579696 KF Annotated Mild CC1(C)CC(=O)C(/C=N/CCN2CCN([C@@H]3CC(=O)N(c4cccc(Br)c4)C3=O)CC2)=C(O)C1 ZINC000101583460 KF Annotated Mild CC1(C)CC(=O)C(/C=N/CCN2CCN([C@H]3CC(=O)N(c4cccc(Br)c4)C3=O)CC2)=C(O)C1 ZINC000101583466 KF Annotated Mild CC(C)n1c(=O)c(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3CCCN2CCC(CNS(C)(=O)=O)CC2)cc2ccccc21 ZINC000101633726 KF Annotated Anodyne CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCCN2CCC(CNS(C)(=O)=O)CC2)cc2ccccc21 ZINC000101633732 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@@H]([C@]13CC4=C([C@H]5C(=O)c6c(O)ccc(O)c6C(=O)[C@@H]5C(O)=C4)[C@H]1C=C[C@@H](O)[C@H]3O)OC2=O ZINC000101667829 KF Annotated Clean Cc1cc(O)c2c(c1)[C@@H]([C@]13CC4=C([C@@H]5C(=O)c6c(O)ccc(O)c6C(=O)[C@@H]5C(O)=C4)[C@H]1C=C[C@@H](O)[C@H]3O)OC2=O ZINC000101667833 KF Annotated Clean Cc1cc(O)c2c(c1)[C@@H]([C@]13CC4=C([C@H]5C(=O)c6c(O)ccc(O)c6C(=O)[C@H]5C(O)=C4)[C@H]1C=C[C@@H](O)[C@H]3O)OC2=O ZINC000101667836 KF Annotated Clean Cc1cc(O)c2c(c1)C(=O)c1ccc3c(c1C2=O)O[C@]12O[C@@H](C)[C@]4(O)[C@](C)(O)CC(O)=C(C(=O)c5c(O)cccc51)[C@]342 ZINC000101669079 KF Annotated Mild CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]43)[C@H]56)C2)[C@@H]1O ZINC000101670209 KF Annotated Anodyne NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2 ZINC000101672419 KF Annotated Anodyne CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)c4ccccc43)nc2)CC1 ZINC000101676247 KF Annotated Anodyne CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@@H]4[C@H]5CC6C[C@@H]4C[C@@](O)(C6)C5)c4ccccc43)nc2)CC1 ZINC000101676252 KF Annotated Anodyne CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4[C@H]5CC6C[C@@H]4C[C@](O)(C6)C5)c4ccccc43)nc2)CC1 ZINC000101676255 KF Annotated Anodyne CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@@H]5CC6C[C@@H]4CC(O)(C6)C5)c4ccccc43)nc2)CC1 ZINC000101676259 KF Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2C)CC1(C)C)C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 ZINC000101679445 KF Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2C)CC1(C)C)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2 ZINC000101679452 KF Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2C)CC1(C)C)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2 ZINC000101679456 KF Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2C)CC1(C)C)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2 ZINC000101679459 KF Annotated Anodyne Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)C(C)C)CC1=O ZINC000101679463 KF Annotated Anodyne Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)C(C)C)CC1=O ZINC000101679465 KF Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 ZINC000101679511 KF Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2 ZINC000101679512 KF Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2 ZINC000101679515 KF Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2 ZINC000101679540 KF Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2 ZINC000101679545 KF Annotated Anodyne CC1(C)CC(=O)C(/C=N/CCN2CCN([C@@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)CC2)=C(O)C1 ZINC000101686861 KF Annotated Mild CC1(C)CC(=O)C(/C=N/CCN2CCN([C@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)CC2)=C(O)C1 ZINC000101686867 KF Annotated Mild Cc1cccc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@H]3CCC[C@H]32)c1 ZINC000101691569 KF Annotated Anodyne C=C(C)[C@H]1Cc2oc(cc2C=O)[C@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@H]2OC(=O)[C@]3(O[C@@H]23)[C@H](OC(C)=O)C1 ZINC000101695124 KF Annotated Mild N#C/C(=C(/O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1 ZINC000101708749 KF Annotated Reactive CCN(CC)CCCn1c(=O)/c(=C\c2cc(OC)c(OC)c(OC)c2)s/c1=C1\C(=O)Nc2ccc(F)cc21 ZINC000101747377 KF Annotated Anodyne CCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1\C(=O)Nc2ccc(F)cc21 ZINC000101747381 KF Annotated Anodyne CCN(CC)CCCn1c(=O)/c(=C\c2cc(OC)c(OC)c(OC)c2)s/c1=C1\C(=O)Nc2cc(F)ccc21 ZINC000101747520 KF Annotated Anodyne CCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1\C(=O)Nc2cc(F)ccc21 ZINC000101747524 KF Annotated Anodyne CCOC(=O)C1=C(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)Nc2ccccc2N=C1CC ZINC000101760879 KF Annotated Anodyne C/C1=C\[C@@H](O)C(=N/O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000101765803 KF Annotated Reactive COCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000101769695 KF Annotated Reactive CCCC(CCC)COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000101817608 KF Annotated Anodyne COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)CS[C@H]2c2ccc(Cl)cc2)cc1 ZINC000101823096 KF Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)CS[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000101823099 KF Annotated Mild CO/N=C1\C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC/C(C)=C/[C@H]1O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000101831760 KF Annotated Reactive CO/N=C1\C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC/C(C)=C/[C@H]1O)[S@](=O)SC(=O)[C@]2(C)O ZINC000101831767 KF Annotated Reactive C=C1C[C@@H]2C(=O)N(Cc3cc(OC)ccc3OC)C(C(=O)OCC)(C(=O)OCC)[C@@H]1N2C(=O)OC(C)(C)C ZINC000101834048 KF Annotated Mild C=C1C[C@H]2C(=O)N(Cc3cc(OC)ccc3OC)C(C(=O)OCC)(C(=O)OCC)[C@H]1N2C(=O)OC(C)(C)C ZINC000101834053 KF Annotated Mild C=C1[C@H](O)[C@]23C[C@@]1(OC(C)=O)CC[C@H]2[C@@]12C=C[C@H](OC(C)=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCc1ccccc1 ZINC000101856668 KF Annotated Mild COc1ccc2nccc([C@@H](O)CN3[C@@H]4CC[C@@H]3CC(NCc3ccc5c(n3)NC(=O)CS5)C4)c2n1 ZINC000101908530 KF Annotated Anodyne COc1ccc2nccc([C@@H](O)CN3[C@H]4CC[C@H]3CC(NCc3ccc5c(n3)NC(=O)CS5)C4)c2n1 ZINC000101908539 KF Annotated Anodyne CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21 ZINC000101978535 KF Annotated Anodyne CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@H]2[C@@H]1[C@H]1CC[C@@H]2C1 ZINC000101979066 KF Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3nccs3)C1=O)N2 ZINC000101979586 KF Annotated Anodyne NC(=O)OCc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2 ZINC000101994548 KF Annotated Anodyne COc1cccc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]32)c1 ZINC000102001065 KF Annotated Anodyne CN(C)C(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2 ZINC000102002854 KF Annotated Anodyne O=C(O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2 ZINC000102011184 KF Annotated Anodyne CC[C@H](C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C(C[C@H](O)CO)/C(=C/NCCCC[C@H](NC(C)=O)C(=O)O)C(=O)[C@]2(C)OC1=O ZINC000102017888 KF Annotated Mild CC[C@@H](C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C(C[C@H](O)CO)/C(=C/NCCCC[C@@H](NC(C)=O)C(=O)O)C(=O)[C@]2(C)OC1=O ZINC000102017892 KF Annotated Mild CC[C@H](C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C(C[C@H](O)CO)/C(=C/NCCCC[C@@H](NC(C)=O)C(=O)O)C(=O)[C@]2(C)OC1=O ZINC000102017896 KF Annotated Mild CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C@H]([C@H]4CC[C@@H]3C4)N(CC3CCCC3)C1=O)N2 ZINC000102029541 KF Annotated Anodyne CC(C)(Oc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2)C(N)=O ZINC000102033472 KF Annotated Anodyne C/C1=C\C(=O)OC[C@]23CC[C@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]4O[C@H](C1)O[C@@H]4C)[C@@]3(C)[C@]21CO1 ZINC000102043442 KF Annotated Anodyne CCN1C(=O)/C(=c2/s/c(=C3/C=CC=CN3C)c(=O)n2CC)S/C1=N\c1sc2cc(F)ccc2[n+]1C ZINC000102119360 KF Annotated Mild COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000102149455 KF Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000102149457 KF Annotated Anodyne CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCOCC3)C(=O)[C@H]24)cc1 ZINC000102150803 KF Annotated Anodyne CC(C)c1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCOCC3)C(=O)[C@H]24)cc1 ZINC000102150808 KF Annotated Anodyne CCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=c1\s/c(=C2/SC(C)=C(C)N2CC)c(=O)n1CC ZINC000102154448 KF Annotated Clean CC(=O)O[C@H](C)[C@@H](O)/C=C/C=C\C(=O)O[C@@H]1C[C@@H]2O[C@@H]3C=C(C)CC[C@]3(COC(=O)/C=C(\C)CCO)[C@]1(C)[C@]21CO1 ZINC000102163029 KF Annotated Anodyne CC(=O)O[C@@H](C)[C@@H](O)/C=C/C=C\C(=O)O[C@@H]1C[C@@H]2O[C@@H]3C=C(C)CC[C@]3(COC(=O)/C=C(\C)CCO)[C@]1(C)[C@]21CO1 ZINC000102163036 KF Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000102177893 KF Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000102177897 KF Annotated Anodyne COc1cc(/C=C/C(=O)O[C@H]2[C@@H](O)[C@H]3C[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)C[C@H]2N3C)cc(OC)c1OC ZINC000102230163 KF Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3cccc(F)c3)C1=O)N2 ZINC000102230871 KF Annotated Anodyne COc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]32)ccc1F ZINC000102231902 KF Annotated Anodyne CN(CCCNC(=O)c1cccc2cc3ccccc3nc12)CCCNc1n[n+]([O-])c2ccccc2[n+]1[O-] ZINC000102255946 KF Annotated Bother CC(C)n1c(=O)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCN2CCC(CNS(C)(=O)=O)CC2)cc2ccccc21 ZINC000102262712 KF Annotated Anodyne COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C=C[C@@H](N2C=N[C@H]3C(N)=NC=N[C@@H]32)C1)Oc1ccc(C(F)(F)F)cc1 ZINC000102295976 KF Annotated Anodyne COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C=C[C@@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)C1)Oc1ccc(C(F)(F)F)cc1 ZINC000102295985 KF Annotated Anodyne CCCCCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000102314222 KF Annotated Mild COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@H]2C(=O)N(c4ccc(F)cc4F)C(=O)[C@H]32)cc1 ZINC000102343004 KF Annotated Reactive CCn1c(SC)nc(=O)c(C(c2ccc(OC)c(O)c2)c2c(O)n(CC)c(SC)nc2=O)c1O ZINC000102357747 KF Annotated Anodyne CCOC(=O)CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\OC/C=C(\C)CCC=C(C)C)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102413321 KF Annotated Mild CO[C@@H]1COC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C\[C@H]1C ZINC000102417441 KF Annotated Anodyne COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N([C@@H](C)c5ccccc5)C(=O)[C@H]4CC[C@@H]23)cc1 ZINC000102479077 KF Annotated Reactive COC(=O)c1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102540071 KF Annotated Mild COC(=O)c1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102540078 KF Annotated Mild COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]2C(=O)N(c4ccc(F)cc4F)C(=O)[C@H]32)cc1 ZINC000102581412 KF Annotated Reactive O=C(CSc1n[nH]c2c3cc(S(=O)(=O)N4CCOCC4)ccc3nc-2n1)Nc1ccccc1Cl ZINC000102596184 KF Annotated Anodyne O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@H]21)OCc1ccccc1 ZINC000102602876 KF Annotated Reactive CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CC3CC3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12 ZINC000102618483 KF Annotated Mild C=C1C[C@]23C[C@H]4[C@H]5[C@@]67[C@H](OC(C)=O)[C@@H](OC(=O)c8ccccc8)C[C@@]5(C)CN4[C@@H]6[C@@H]2[C@H](O)[C@@H]1[C@H](OC(C)=O)[C@@H]73 ZINC000102642586 KF Annotated Mild COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@@H]2C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@H]23)cc1 ZINC000102717101 KF Annotated Reactive O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@H]21)OCc1ccccc1 ZINC000102722508 KF Annotated Reactive CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOc1cccnc1[18F] ZINC000102828190 KF Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)[C@@]13Oc4c5c(c(O)c6c(O)cc(C)cc46)C(=O)C[C@H](O)[C@H]5[C@@H]1[C@@H](O)CC(=O)C3=C2O ZINC000102834966 KF Annotated Mild CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C ZINC000102835711 KF Annotated Anodyne CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3/C(=N\OC/C=C(\C)CCC=C(C)C)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102844729 KF Annotated Mild COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N([C@@H](C)c5ccccc5)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000102850814 KF Annotated Reactive CC(C)(C)C(=O)OC[C@@H](Cc1ccccc1)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000102884600 KF Annotated Anodyne COc1cc([C@H]2C(C#N)=C(NS(=O)(=O)c3ccccc3)Oc3[nH]c(=S)[nH]c(=O)c32)cc(OC)c1OC ZINC000102894803 KF Annotated Reactive COc1cc([C@@H]2C(C#N)=C(NS(=O)(=O)c3ccccc3)Oc3[nH]c(=S)[nH]c(=O)c32)cc(OC)c1OC ZINC000102894806 KF Annotated Reactive CN(C)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2ncc(Cc3ccc(F)cc3)cc21 ZINC000102905945 KF Annotated Anodyne COC[C@@H]1CN(CCc2ccc(F)cc2)S(=O)(=O)c2c(OCCN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cccc2O1 ZINC000102910835 KF Annotated Anodyne COC[C@H]1CN(CCc2ccc(F)cc2)S(=O)(=O)c2c(OCCN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cccc2O1 ZINC000102910837 KF Annotated Anodyne Cc1c(/C=c2/c(=O)s/c(=C(\C#N)c3nnc(NC(=O)c4ccccc4)o3)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000102915984 KF Annotated Mild Cc1cc(C)c(S(=O)(=O)Oc2c(C(=O)NCc3ccc(F)cc3)nc(C(C)(C)NC(=O)c3nnc(C)o3)n(C)c2=O)c(C)c1 ZINC000102930515 KF Annotated Anodyne NC1=NN(c2ccccc2)C(=O)[C@H]1/C(=N\NC(=O)c1cc2ccccc2cc1O)C(=O)Nc1nc([N+](=O)[O-])cs1 ZINC000102938327 KF Annotated Reactive CCOC(=O)CC[C@H](C(=O)OCC)n1nc2ccc(Nc3c(C)[n+]([O-])c4cc(F)c(OCC)cc4[n+]3[O-])cc2n1 ZINC000102939041 KF Annotated Anodyne CCOC(=O)CC[C@H](C(=O)OCC)n1nnc2ccc(Nc3c(C)[n+]([O-])c4cc(F)c(OCC)cc4[n+]3[O-])cc21 ZINC000102944690 KF Annotated Anodyne CCOC(=O)CC[C@H](C(=O)OCC)n1nnc2cc(Nc3c(C)[n+]([O-])c4cc(F)c(OCC)cc4[n+]3[O-])ccc21 ZINC000102951522 KF Annotated Anodyne COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)[C@H]3C[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)C[C@H]2N3C)cc(OC)c1OC ZINC000102971388 KF Annotated Anodyne O=C1[C@H]2C(c3ccncc3)=NO[C@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@H]4ON=C(c5ccncc5)[C@H]4C3=O)cc2)cc1 ZINC000102986494 KF Annotated Anodyne C/C=C1\CN2[C@H]3C[C@@H]1[C@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C(=O)c4ccc(OC)c(OC)c4)[C@H]32)[C@@H]1O ZINC000102988935 KF Annotated Anodyne C/C=C1\CN2[C@H]3C[C@@H]1[C@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C(=O)c4cc(OC)c(OC)c(OC)c4)[C@H]32)[C@@H]1O ZINC000102988939 KF Annotated Anodyne CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3ccc(C(F)(F)F)cc3)c2)[nH]c1=O ZINC000102993873 KF Annotated Anodyne CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3ccc(Br)cc3)c2)[nH]c1=O ZINC000102994223 KF Annotated Anodyne C/C=C1/CN2[C@H]3C[C@@H]1[C@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C(=O)c4cc(OC)c(OC)c(OC)c4)[C@H]32)[C@@H]1O ZINC000103004362 KF Annotated Anodyne O=C(Cc1ccccc1)N/N=C(\C1=Nc2ccc([N+](=O)[O-])cc2N[C@H]1O)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000103014948 KF Annotated Reactive CC(C)=CCc1c(O)cc(O)c2c1O[C@@]13C(=C[C@H]4C(=O)[C@@]1(CC=C(C)C)OC[C@@H]3[C@H]4CN(CCO)CCO)C2=O ZINC000103084689 KF Annotated Mild CC(C)=CCc1c(O)cc2c(c1O)C(=O)C1=C[C@H]3C(=O)[C@@]4(CC=C(C)C)OC[C@H]([C@H]3CN(CCO)CCO)[C@]14O2 ZINC000103085439 KF Annotated Mild COC(=O)[C@]12Oc3cc4c(c(O)c3C(=O)C1=C(O)CC[C@@H]2O)[C@@H]1C=C[C@@]2(C4)C(=O)c3cc(C)cc(O)c3C(O)=C2C1=O ZINC000103085905 KF Annotated Mild CC(C)=CCc1c(O)cc(O)c2c1O[C@@]13C(=C[C@H]4C(=O)[C@@]1(CC=C(C)C)OC[C@@H]3[C@H]4CN1CC(=O)C(=O)C1)C2=O ZINC000103086134 KF Annotated Mild COC(=O)[C@@]12Oc3cc4c(c(O)c3C(=O)C1=C(O)CC[C@@H]2O)[C@@H]1C=C[C@@]2(C4)C(=O)c3cc(C)cc(O)c3C(O)=C2C1=O ZINC000103087228 KF Annotated Mild COC(=O)[C@]1([C@@H]2CCC(=O)O2)CC(=O)c2c(cc3c(c2O)[C@@H]2C=C[C@@]4(C3)C(=O)c3cc(C)cc(O)c3C(O)=C4C2=O)O1 ZINC000103087828 KF Annotated Mild CC(C)=CCc1c(O)cc2c(c1O)C(=O)C1=C[C@H]3C(=O)[C@@]4(CC=C(C)C)OC[C@H]([C@H]3CN3CC(=O)C(=O)C3)[C@]14O2 ZINC000103088527 KF Annotated Mild COC(=O)[C@]1([C@@H]2CCC(=O)O2)CC(=O)c2c(cc3c(c2O)[C@@H]2C=C[C@]4(C3)C(=C(O)c3c(O)cc(C)cc3[C@@H]4O)C2=O)O1 ZINC000103091064 KF Annotated Mild COC(=O)C[C@](O)(CCC(C)C)C(=O)O[C@H]1[C@H]2c3cc4c(cc3[C@H]3CN5CCC[C@]25C[C@]1(OC)O3)OCO4 ZINC000103104544 KF Annotated Anodyne C=C1[C@@H](O)[C@H]2/C=C/C[C@H](C)C(=O)[C@@](C)(O)/C=C/[C@@H](OC(C)=O)[C@@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000103108697 KF Annotated Mild CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO/N=C1\[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@H]2[C@H](O)[C@H]2O[C@H]12 ZINC000103109318 KF Annotated Mild COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC(=O)/C=C/c4ccccc4)cc3)C[C@@H]1[C@@H]2C(=O)OC ZINC000103134278 KF Annotated Anodyne COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC(=O)/C=C/c4ccccc4)cc3)C[C@@H]1[C@@H]2C(=O)OC ZINC000103134279 KF Annotated Anodyne CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](Cc3ccc(O)cc3)C(=O)O)C(=O)[C@@]12C ZINC000103147029 KF Annotated Mild COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCC(Cl)(Cl)Cl)n1 ZINC000103167771 KF Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCC(F)(F)C(F)(F)F)n1 ZINC000103167776 KF Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccc(OC)c(OC)c2)N(N=O)[C@H](c2ccc(OC)c(OC)c2)[C@H](C(=O)OCC)S1(=O)=O ZINC000103170849 KF Annotated Anodyne COC(=O)[C@@H]1O[C@]23O[C@H]4CC[C@]5(C)C(=CC(=O)O[C@H]5c5ccoc5)[C@H]4C[C@]2(O)C(=O)C(C)(C)[C@H]1[C@@H]3C ZINC000103175176 KF Annotated Anodyne O=C1/C(=N\Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)SC(=S)N1Cc1nc2ccccc2[nH]1 ZINC000103176462 KF Annotated Mild COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@]12C ZINC000103177089 KF Annotated Mild Cn1c(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(Br)cc4)nn3)cc2)c(=O)n(C)c1=O ZINC000103177532 KF Annotated Mild CCN(CC)c1ccc2cc(-c3nc4sc(S(N)(=O)=O)nn4c3CN3CCCC3)c(=O)oc2c1 ZINC000103179157 KF Annotated Anodyne CCN(CC)c1ccc2cc(-c3nc4sc(S(=O)(=O)/N=C/N(C)C)nn4c3C=O)c(=O)oc2c1 ZINC000103187302 KF Annotated Mild COc1ccc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(N3N=C(C)CC3=O)c2C#N)cc1OC ZINC000103187572 KF Annotated Mild COCCOCCOc1ccc(OC)c([C@H]2OC[C@]3(O)[C@@H](Oc4c(OC)cccc4OC)OC[C@H]23)c1 ZINC000103192783 KF Annotated Anodyne COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)(F)F)cccc3C(F)(F)F)nc12 ZINC000103193629 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](C6=C[C@H](O)OC6=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000103199479 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](C6=C[C@@H](O)OC6=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000103199482 KF Annotated Anodyne Cc1ccc2occ([C@H](Br)[C@H](Br)C(=O)C3C(=O)N(C)C(=O)N(C)C3=O)c(=O)c2c1 ZINC000103202786 KF Annotated Reactive Cc1ccc2occ([C@@H](Br)[C@H](Br)C(=O)C3C(=O)N(C)C(=O)N(C)C3=O)c(=O)c2c1 ZINC000103202790 KF Annotated Reactive Cc1ccc2occ([C@H](Br)[C@@H](Br)C(=O)C3C(=O)N(C)C(=O)N(C)C3=O)c(=O)c2c1 ZINC000103202793 KF Annotated Reactive Cc1ccc2occ([C@@H](Br)[C@@H](Br)C(=O)C3C(=O)N(C)C(=O)N(C)C3=O)c(=O)c2c1 ZINC000103202794 KF Annotated Reactive CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(CNS(C)(=O)=O)nn1-c1ncccc1Cl ZINC000103207116 KF Annotated Anodyne NNC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)NN)n2C2CCCCC2)n1C1CCCCC1 ZINC000103208973 KF Annotated Reactive COc1ccc([C@H]2c3sc(Nc4ccc(S(N)(=O)=O)cc4)nc3Oc3nc[nH]c(=O)c32)cc1OC ZINC000103209411 KF Annotated Anodyne COc1ccc([C@@H]2c3sc(Nc4ccc(S(N)(=O)=O)cc4)nc3Oc3nc[nH]c(=O)c32)cc1OC ZINC000103209415 KF Annotated Anodyne N#CC1=C(N2C(=O)CCC2=O)Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103209537 KF Annotated Reactive N#CC1=C(N2C(=O)CCC2=O)Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103209539 KF Annotated Reactive N#CC1=C(NC(=O)CCC(=O)O)Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103209542 KF Annotated Reactive N#CC1=C(NC(=O)CCC(=O)O)Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103209543 KF Annotated Reactive CC(=O)CC(=O)NC1=C(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2O1 ZINC000103209546 KF Annotated Reactive CC(=O)CC(=O)NC1=C(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2O1 ZINC000103209549 KF Annotated Reactive CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N(N=O)[C@H](c2ccc(OC)cc2)[C@H](C(=O)OCC)S1(=O)=O ZINC000103210875 KF Annotated Anodyne CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 ZINC000103213831 KF Annotated Anodyne CCc1ccc([C@@H]2[C@H](Cl)C(=O)N2NCc2nc3ccccc3c(=O)n2NC(=O)c2ccncc2)cc1 ZINC000103215124 KF Annotated Reactive CCc1ccc([C@H]2[C@H](Cl)C(=O)N2NCc2nc3ccccc3c(=O)n2NC(=O)c2ccncc2)cc1 ZINC000103215126 KF Annotated Reactive CCc1ccc([C@@H]2[C@@H](Cl)C(=O)N2NCc2nc3ccccc3c(=O)n2NC(=O)c2ccncc2)cc1 ZINC000103215128 KF Annotated Reactive CCc1ccc([C@H]2[C@@H](Cl)C(=O)N2NCc2nc3ccccc3c(=O)n2NC(=O)c2ccncc2)cc1 ZINC000103215129 KF Annotated Reactive C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CC(=O)OC3)C[C@H]3O[C@]132 ZINC000103220582 KF Annotated Mild CCC[C@H](OC(=O)CO/N=[N+](\[O-])N1CCN(C(=O)OCC)CC1)C1=CC(=C(Br)Br)OC1=O ZINC000103225911 KF Annotated Clean CCC[C@@H](OC(=O)CO/N=[N+](\[O-])N1CCN(C(=O)OCC)CC1)C1=CC(=C(Br)Br)OC1=O ZINC000103225914 KF Annotated Clean CCC[C@H](OC(=O)CCC(=O)N1CCN(/[N+]([O-])=N/OC)CC1)C1=CC(=C(Br)Br)OC1=O ZINC000103225919 KF Annotated Clean CCC[C@@H](OC(=O)CCC(=O)N1CCN(/[N+]([O-])=N/OC)CC1)C1=CC(=C(Br)Br)OC1=O ZINC000103225921 KF Annotated Clean CCCCC[C@H](OC(=O)CC(=O)N1CCN(/[N+]([O-])=N/OC)CC1)C1=CC(=C(Br)Br)OC1=O ZINC000103225924 KF Annotated Clean CCCCC[C@@H](OC(=O)CC(=O)N1CCN(/[N+]([O-])=N/OC)CC1)C1=CC(=C(Br)Br)OC1=O ZINC000103225926 KF Annotated Clean COc1cc(O)c2c(c1)[C@@]1(OC2=O)C(C)=CC(=O)[C@]12C(=O)c1c(O)c(O)cc3oc(=O)c4c(O)cc(OC)c2c4c13 ZINC000103226614 KF Annotated Mild Cc1c(CC(=O)N[C@@H](CCO[N+](=O)[O-])C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 ZINC000103232484 KF Annotated Clean Cc1c(CC(=O)N[C@H](CCO[N+](=O)[O-])C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 ZINC000103232488 KF Annotated Clean Cc1c(CC(=O)N[C@@H](CCO[N+](=O)[O-])C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000103232497 KF Annotated Clean Cc1c(CC(=O)N[C@H](CCO[N+](=O)[O-])C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000103232499 KF Annotated Clean Cc1c([C@H](N)C(=O)NCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 ZINC000103232528 KF Annotated Clean Cc1c([C@@H](N)C(=O)NCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 ZINC000103232531 KF Annotated Clean COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)NS(C)(=O)=O)c2cc(-c3cccs3)ccc2n1 ZINC000103233034 KF Annotated Anodyne CC(=O)c1nnn(-c2cnn(Cc3ccc(I)cc3)c(=O)c2Br)c1C ZINC000103235305 KF Annotated Anodyne Cc1nc(NCC(=O)O)sc1S(=O)(=O)Nc1ccc2c(c1)N(O)C(=O)/C2=C(\O)c1ccccc1 ZINC000103238386 KF Annotated Anodyne CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCC(C)CC1 ZINC000103240185 KF Annotated Anodyne CCc1c(N2CCCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOC[C@@H]1C ZINC000103240242 KF Annotated Anodyne CC(=O)N[C@@H](CSc1ccc(C(N)=O)c2c1Nc1c(C(N)=O)cc(C(=O)c3ccccc3)cc1N2C)C(=O)O ZINC000103241589 KF Annotated Anodyne CC(=O)N[C@H](CSc1ccc(C(N)=O)c2c1Nc1c(C(N)=O)cc(C(=O)c3ccccc3)cc1N2C)C(=O)O ZINC000103241591 KF Annotated Anodyne C/C=C/C=C/C(=O)C1=C(N)[C@](C)(O)[C@]2(O)O[C@]3(C)C(O)=C(C)C(=O)/C(=C(O)/C=C/C=C/C)[C@@H]3[C@]2(C)C1=O ZINC000103252375 KF Annotated Mild CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(S(N)(=O)=O)ccc1F ZINC000103252950 KF Annotated Anodyne CCCCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1 ZINC000103253183 KF Annotated Anodyne CCCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1 ZINC000103253185 KF Annotated Anodyne C/C=C/C=C/C(O)=C1/C(=O)C(C)=C(O)[C@@]2(C)O[C@@]3(O)[C@@](C)(O)C4=C(C(=O)C[C@@H](/C=C/C)N4)C(=O)[C@@]3(C)[C@@H]12 ZINC000103253778 KF Annotated Mild C/C=C/C=C/C(O)=C1/C(=O)C(C)=C(O)[C@@]2(C)O[C@@]3(O)[C@@](C)(O)C4=C(C(=O)C[C@H](/C=C/C)N4)C(=O)[C@@]3(C)[C@@H]12 ZINC000103253780 KF Annotated Mild CC[C@@H]1/C=C/[C@H](O)[C@H](C)OC(=O)/C(C)=C\[C@H]2C(=O)NC3=CC(=O)c4c(cc(C)c(O)c4C(=O)CC1)[C@@]32O ZINC000103256119 KF Annotated Mild CC[C@@H]1/C=C/[C@H](O)[C@H](C)OC(=O)/C(C)=C/[C@@H]2C(=O)NC3=CC(=O)c4c(cc(C)c(O)c4C(=O)CC1)[C@@]32O ZINC000103256121 KF Annotated Mild CC[C@@H]1/C=C/[C@H]([C@@H](C)O)OC(=O)/C(C)=C\[C@H]2C(=O)NC3=CC(=O)c4c(cc(C)c(O)c4C(=O)CC1)[C@@]32O ZINC000103256123 KF Annotated Mild CC[C@@H]1/C=C/[C@H]([C@H](C)O)OC(=O)/C(C)=C\[C@H]2C(=O)NC3=CC(=O)c4c(cc(C)c(O)c4C(=O)CC1)[C@@]32O ZINC000103256125 KF Annotated Mild CC[C@H]1/C=C/[C@H]([C@@H](C)O)OC(=O)[C@@]2(C)C=CC(=O)NC3=C2C(=O)c2c(cc(C)c(O)c2C(=O)CC1)C3=O ZINC000103256128 KF Annotated Mild CC[C@@H]1/C=C/[C@H]([C@@H](C)O)OC(=O)[C@@]2(C)C=CC(=O)NC3=C2C(=O)c2c(cc(C)c(O)c2C(=O)CC1)C3=O ZINC000103256130 KF Annotated Mild CC[C@H]1/C=C/[C@H]([C@H](C)O)OC(=O)[C@@]2(C)C=CC(=O)NC3=C2C(=O)c2c(cc(C)c(O)c2C(=O)CC1)C3=O ZINC000103256133 KF Annotated Mild CC[C@@H]1/C=C/[C@H]([C@H](C)O)OC(=O)[C@@]2(C)C=CC(=O)NC3=C2C(=O)c2c(cc(C)c(O)c2C(=O)CC1)C3=O ZINC000103256135 KF Annotated Mild CCCCO[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1 ZINC000103257680 KF Annotated Anodyne C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@]2(CCO2)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OCc1ccccc1 ZINC000103258635 KF Annotated Anodyne C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@]2(CCO2)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OCc1ccccc1 ZINC000103258637 KF Annotated Anodyne CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]21CN(c2ccc3c(cnn3CCN3CCOCC3)c2)CO1 ZINC000103262917 KF Annotated Anodyne COC(=O)n1ncc2cc(NC[C@]3(O)[C@@]4(C(C)C)O[C@H]4[C@@H]4O[C@@]45[C@@]4(C)CCC6=C(COC6=O)[C@@H]4C[C@@H]4O[C@]435)ccc21 ZINC000103262943 KF Annotated Anodyne CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]2(O)CNc1ccc2c(c1)C(C)(C)C(=O)N2C ZINC000103262957 KF Annotated Anodyne CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]2(O)CNc1ccc2nccnc2c1 ZINC000103262961 KF Annotated Anodyne CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]2(O)CNc1ccc2ncncc2c1 ZINC000103262964 KF Annotated Anodyne CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]2(O)CNc1ccc2oc(=O)ccc2c1 ZINC000103262966 KF Annotated Anodyne CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]2(O)CNc1ccc2occc(=O)c2c1 ZINC000103262968 KF Annotated Anodyne CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]2(O)CNc1ccc2c(c1)C(=O)CCO2 ZINC000103262970 KF Annotated Anodyne CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]21CN(c2ccc3c(cnn3C)c2)CO1 ZINC000103262975 KF Annotated Anodyne COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2ccccc2)[C@@H](O)[C@]12CCO2 ZINC000103265458 KF Annotated Anodyne COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2ccccc2)[C@@H](O)[C@]12CCO2 ZINC000103265460 KF Annotated Anodyne CC[C@H]1CN(c2nc(N)c(-c3nnc(NC)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 ZINC000103266190 KF Annotated Anodyne CCC(CC)COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000103270228 KF Annotated Mild CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000103270230 KF Annotated Mild CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@]2(C)OC(=O)O[C@H]12)Oc1ccccc1 ZINC000103270237 KF Annotated Mild CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@]2(C)OC(=O)O[C@H]12)Oc1ccccc1 ZINC000103270238 KF Annotated Mild CNC(=O)NC(=O)c1ccc(-n2nc(C(=O)NC(=O)NC)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1 ZINC000103274135 KF Annotated Anodyne C=C1C[C@](Cn2nc(C)c(=O)n(C[C@]3(c4ccc(F)cc4)CC(=C)C(=O)O3)c2=O)(c2ccc(F)cc2)OC1=O ZINC000103282272 KF Annotated Mild C=C1C[C@@](Cn2nc(C)c(=O)n(C[C@]3(c4ccc(F)cc4)CC(=C)C(=O)O3)c2=O)(c2ccc(F)cc2)OC1=O ZINC000103282275 KF Annotated Mild C=C1C[C@@](Cn2c(=O)c(C)nn(C[C@]3(c4ccc(F)cc4)CC(=C)C(=O)O3)c2=O)(c2ccc(F)cc2)OC1=O ZINC000103282276 KF Annotated Mild C=C1C[C@@](Cn2nc(C)c(=O)n(C[C@@]3(c4ccc(F)cc4)CC(=C)C(=O)O3)c2=O)(c2ccc(F)cc2)OC1=O ZINC000103282279 KF Annotated Mild C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nn(CCC(=O)c5ccccc5O)c(=S)n4N)cn1c23 ZINC000103285269 KF Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nn(CCC(=O)c5ccccc5O)c(=S)n4N)cn1c23 ZINC000103285271 KF Annotated Anodyne C=C1[C@@H]2[C@@H](OC(=O)C=C[C@@]2(C)[C@H]2CC(=O)OC2(C)C)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CCOC3=O)C[C@H]3O[C@]132 ZINC000103286796 KF Annotated Mild C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N/N=C/c4cccc([N+](=O)[O-])c4)cn1c23 ZINC000103288548 KF Annotated Reactive C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N/N=C/c4cccc([N+](=O)[O-])c4)cn1c23 ZINC000103288550 KF Annotated Reactive CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CC[C@H](O)[C@]21CO1)C1=CC(=O)OC1 ZINC000103289722 KF Annotated Anodyne CC(=O)OC[C@]12[C@H](CCC[C@]13CO3)[C@@]1(C[C@@H](c3ccoc3)O[C@H]1OC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@@H]2O ZINC000103290448 KF Annotated Anodyne CC(=O)OC[C@]12[C@H](CCC[C@]13CO3)[C@@]1(C[C@@H](c3ccoc3)O[C@@H]1O)[C@H](C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000103290454 KF Annotated Anodyne CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1C[C@@H](O)[C@H](OC(=O)C(C)C)[C@]21CO1 ZINC000103290935 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12 ZINC000103290999 KF Annotated Anodyne CC(=O)OC[C@@]12C(=O)[C@H]3O[C@H](OC(C)=O)[C@](C[C@H](OC(C)=O)c4ccoc4)([C@@H]3C)[C@H]1CCC[C@]21CO1 ZINC000103292266 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)C(C)=C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000103292342 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)C(C)=C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000103292343 KF Annotated Anodyne CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(c1ccc(Br)cc1Br)N=C2C ZINC000103294296 KF Annotated Anodyne CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(c1ccc(Br)cc1Br)N=C2C ZINC000103294298 KF Annotated Anodyne COc1ccc(CN(C(=O)NCc2ccccc2)[C@@H](CC(N)=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)cc1 ZINC000103296697 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1[C@@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000103296712 KF Annotated Anodyne CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)([C@H]2CC[C@@H]4CCCC[C@@H]4O2)C(C(=O)O)=C3C1 ZINC000103524465 KF Annotated Anodyne in-vitro biogenic CNC(=N)N1C=C[C@]2(CNCCO)CC[C@@H]3[C@](O)(COC4CCCCC4)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@]52C1 ZINC000103524498 KF Annotated Anodyne in-vitro biogenic CNC(=N)N1C=C[C@@]2(CNCCO)C=C[C@@H]3[C@@](O)(COC4CCCCC4)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@]52C1 ZINC000103524501 KF Annotated Anodyne in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H](C(C)(C)O)C3 ZINC000103528446 KF Annotated Reactive in-vitro biogenic CCCOc1c2c(c(CO)c3c1/C(=C1\C[C@H](CO)C(=O)[C@@H](c4ccc5c(c4)=C[CH+]N=5)C1)C=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2 ZINC000103528472 KF Annotated Mild in-vitro biogenic CCOC(=O)C1=C/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H](C(C)(C)O)C3 ZINC000103528481 KF Annotated Mild in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(cc3c(c2OCCCO)C[C@@H](C(C)(C)O)O3)O1 ZINC000103528487 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H](C(C)(C)O)C3 ZINC000103528528 KF Annotated Mild in-vitro biogenic COC(=O)/C(C#N)=C(/Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O ZINC000103540553 KF Annotated Reactive CC(=O)O[C@@H]1[C@@H]2[C@]34CCC(=O)[C@@]3(O)OC(C)(C)[C@@H]4CC(=O)[C@@]2(C)[C@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]3(C)[C@H]1OC(C)=O ZINC000103551246 KF Annotated Anodyne in-vitro biogenic CCCC[C@H](N)CCC[C@H](CC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)CN=C(N)N)Cc1c[cH-]c(=O)nc1 ZINC000103563215 KF Annotated Mild in-vitro biogenic CCCC[C@H](O)CCC[C@H](CC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)CN=C(N)N)Cc1c[cH-]c(=O)nc1 ZINC000103563455 KF Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](CC[C@@H]2CCC[C@H](CO)CC[C@@](O)(CC(=O)O)CN[C@]3(C)C[C@H](Cc4cccc(c4)C2)N[C@@H](N)C3)CC[C@H]1O ZINC000103572534 KF Annotated Anodyne in-vitro biogenic COCCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000103572807 KF Annotated Anodyne COCCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000103572811 KF Annotated Anodyne CON1C(=O)[C@@]2(C[C@@H]3N=C([C@H](C)C[C@@H]4C(=O)O[C@@H]5C[C@H](C)[C@@H](CO)[C@H]45)[C@H]4C[C@H]2OC[C@@H]34)c2ccccc21 ZINC000103581035 KF Annotated Anodyne in-vitro biogenic Oc1ccc([C@H]2OC3=CC4=C([C@H](O)[C@@H]3C[C@@H]2O)[C@@H]2c3c(O)cc(O)cc3O[C@@](c3ccc(O)cc3)(O4)[C@@H]2O)cc1 ZINC000103583286 KF Annotated Anodyne in-vitro biogenic C=CCNC1=C2C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@@H](OC(N)=O)[C@H](OC)/C=C/C=C(/C)C(=O)NC(=CC1=O)C2=O ZINC000103621388 KF Annotated Mild in-vitro O=c1nc([C@H]2CCCN(S(=O)(=O)c3ccccc3Cl)C2)nc2n(Cc3ccc4c(c3)OCCO4)[nH]nc1-2 ZINC000103675952 KF Annotated Anodyne O=c1nc([C@@H]2CCCN(S(=O)(=O)c3ccccc3Cl)C2)nc2n(Cc3ccc4c(c3)OCCO4)[nH]nc1-2 ZINC000103675960 KF Annotated Anodyne COc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000103740522 KF Annotated Mild COc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000103740527 KF Annotated Mild COc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000103740530 KF Annotated Mild COc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000103740533 KF Annotated Mild O=c1nc(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc2n(Cc3c(F)cccc3Cl)[nH]nc1-2 ZINC000103741008 KF Annotated Anodyne COC(=O)c1ccc(Cn2[nH]nc3c(=O)nc([C@@H]4CCCN(S(=O)(=O)c5ccccc5Cl)C4)nc2-3)cc1 ZINC000103818278 KF Annotated Anodyne COC(=O)c1ccc(Cn2[nH]nc3c(=O)nc([C@H]4CCCN(S(=O)(=O)c5ccccc5Cl)C4)nc2-3)cc1 ZINC000103818283 KF Annotated Anodyne O=c1nc([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2n(Cc3ccc(OC(F)(F)F)cc3)[nH]nc1-2 ZINC000103818291 KF Annotated Anodyne O=c1nc([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2n(Cc3ccc(OC(F)(F)F)cc3)[nH]nc1-2 ZINC000103818296 KF Annotated Anodyne O=c1nc([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2n(Cc3ccccc3Br)[nH]nc1-2 ZINC000103818367 KF Annotated Anodyne O=c1nc([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2n(Cc3ccccc3Br)[nH]nc1-2 ZINC000103818371 KF Annotated Anodyne Cc1cc(O)c2c(c1)O[C@@]1(C)C(=C2O)C(=O)[C@H]2C[C@@]1(O)[C@@H]1C(=O)[C@]3(C)Oc4cc(C)cc(O)c4C(O)=C3C(=O)[C@H]21 ZINC000103884523 KF Annotated Anodyne C[C@@H](O)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1 ZINC000103884627 KF Annotated Anodyne COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(O)C(=O)[C@@]1(C)[C@@H]1CC[C@@]3(C)[C@H](CC(=O)O[C@H]3c3ccoc3)[C@@]13O[C@H]23 ZINC000103886265 KF Annotated Anodyne COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(O)C(=O)[C@@]1(C)[C@H]1CC[C@@]3(C)[C@H](CC(=O)O[C@H]3c3ccoc3)[C@@]13O[C@H]23 ZINC000103886270 KF Annotated Anodyne COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(O)C(=O)[C@@]1(C)[C@@H]1CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@H]3[C@@]13O[C@H]23 ZINC000103886275 KF Annotated Anodyne COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(O)C(=O)[C@@]1(C)[C@H]1CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@H]3[C@@]13O[C@H]23 ZINC000103886281 KF Annotated Anodyne CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000103916873 KF Annotated Mild CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000103916878 KF Annotated Mild COc1cccc([C@@H]2C/C(=C3/C(=O)N=c4ccc(Cl)cc4=C3c3ccccc3)NN2S(C)(=O)=O)c1OC ZINC000103917685 KF Annotated Anodyne COc1cccc([C@H]2C/C(=C3/C(=O)N=c4ccc(Cl)cc4=C3c3ccccc3)NN2S(C)(=O)=O)c1OC ZINC000103917691 KF Annotated Anodyne COc1ccc(N2CCN(C(=O)CSc3nc4nncc-4c(O)n3-c3ccccc3OC)CC2)cc1 ZINC000103976203 KF Annotated Clean COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000103999703 KF Annotated Mild COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000103999705 KF Annotated Mild COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000103999710 KF Annotated Mild COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000103999715 KF Annotated Mild COC(=O)c1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000104000802 KF Annotated Mild COC(=O)c1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000104000807 KF Annotated Mild COC(=O)c1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000104001188 KF Annotated Mild COC(=O)c1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000104001192 KF Annotated Mild COC(=O)c1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000104001195 KF Annotated Mild COC(=O)c1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000104001199 KF Annotated Mild COc1ccc([C@@H]2C/C(=C3/C(=O)N=c4ccc(Cl)cc4=C3c3ccccc3)NN2S(C)(=O)=O)cc1 ZINC000104004890 KF Annotated Anodyne COc1ccc([C@H]2C/C(=C3/C(=O)N=c4ccc(Cl)cc4=C3c3ccccc3)NN2S(C)(=O)=O)cc1 ZINC000104004893 KF Annotated Anodyne COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1OC ZINC000104014487 KF Annotated Mild COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1OC ZINC000104014491 KF Annotated Mild COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1OC ZINC000104014496 KF Annotated Mild COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1OC ZINC000104014499 KF Annotated Mild CCc1nc2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)cn2c1N(CC)C(=O)NCCc1ccccc1 ZINC000104137199 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)Nc4c(C)noc4C)C[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@@]3(O)C2)cc1 ZINC000104159296 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)NCc4ccco4)C[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@@]3(O)C2)cc1 ZINC000104159302 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)NCc4ccccc4)C[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@@]3(O)C2)cc1 ZINC000104159306 KF Annotated Anodyne O=c1nc([C@H]2CCCN(S(=O)(=O)c3ccccc3F)C2)nc2n(Cc3ccccc3Cl)[nH]nc1-2 ZINC000104179424 KF Annotated Anodyne O=c1nc([C@@H]2CCCN(S(=O)(=O)c3ccccc3F)C2)nc2n(Cc3ccccc3Cl)[nH]nc1-2 ZINC000104179428 KF Annotated Anodyne CC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](c3nc4n(Cc5ccc(C)cc5)[nH]nc-4c(=O)n3)C2)c1 ZINC000104179539 KF Annotated Anodyne CC(=O)c1cccc(S(=O)(=O)N2CCC[C@H](c3nc4n(Cc5ccc(C)cc5)[nH]nc-4c(=O)n3)C2)c1 ZINC000104179542 KF Annotated Anodyne CC(=O)c1cccc(S(=O)(=O)N2CCC[C@H](c3nc4n(Cc5cccc(Cl)c5)[nH]nc-4c(=O)n3)C2)c1 ZINC000104179613 KF Annotated Anodyne CC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](c3nc4n(Cc5cccc(Cl)c5)[nH]nc-4c(=O)n3)C2)c1 ZINC000104179618 KF Annotated Anodyne CCC/N=C1/N(CC)C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N12 ZINC000104188737 KF Annotated Mild CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000104214568 KF Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000104214574 KF Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000104221667 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104336624 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104336628 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104336634 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104336640 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104336710 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104336714 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104336719 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104336725 KF Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000104336848 KF Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000104336852 KF Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000104336856 KF Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000104336859 KF Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000104336916 KF Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000104336921 KF Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000104336926 KF Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000104336929 KF Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000104337093 KF Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000104337096 KF Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000104337100 KF Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000104337104 KF Annotated Mild CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC ZINC000104337283 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC ZINC000104337289 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC ZINC000104337293 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC ZINC000104337296 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CCSC)C(=O)N2 ZINC000104337372 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CCSC)C(=O)N2 ZINC000104337376 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CCSC)C(=O)N2 ZINC000104337379 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CCSC)C(=O)N2 ZINC000104337383 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCSC)C(=O)N2 ZINC000104337393 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2 ZINC000104337398 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCSC)C(=O)N2 ZINC000104337404 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2 ZINC000104337411 KF Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1 ZINC000104338345 KF Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1 ZINC000104338349 KF Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@H]2Cc2ccc(O)cc2)cc1 ZINC000104338353 KF Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@H]2Cc2ccc(O)cc2)cc1 ZINC000104338357 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104338381 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104338389 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104338395 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104338421 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104338426 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104338432 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104338439 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104338459 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104338462 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104338467 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104338469 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104338611 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104338616 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104338621 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104338624 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CC(C)C)C(=O)N2 ZINC000104338674 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000104338681 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CC(C)C)C(=O)N2 ZINC000104338687 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000104338692 KF Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104339837 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104339843 KF Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104339848 KF Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104339854 KF Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000104339901 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000104339908 KF Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000104339912 KF Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000104339916 KF Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104339927 KF Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104339934 KF Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104339940 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104340004 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104340008 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104340011 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104340016 KF Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000104341345 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000104341349 KF Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000104341354 KF Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000104341364 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000104341368 KF Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000104341373 KF Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000104341378 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104341504 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104341509 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104341514 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104341518 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104341523 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000104341526 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104341529 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104341551 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104341556 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104341562 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104341567 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104342743 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104342748 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104342754 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104342757 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104343559 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104343562 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104343567 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104343572 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O ZINC000104344803 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O ZINC000104344807 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O ZINC000104344813 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O ZINC000104344817 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000104345014 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CCCCN)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000104345017 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000104345021 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CCCCN)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000104345023 KF Annotated Anodyne CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000104349803 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000104349808 KF Annotated Anodyne CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000104349811 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000104349815 KF Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000104352036 KF Annotated Anodyne NCCCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000104352038 KF Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000104352041 KF Annotated Anodyne NCCCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000104352045 KF Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104356604 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104356609 KF Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104356613 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104356616 KF Annotated Mild CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000104357306 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000104357314 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000104357317 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000104357322 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104357332 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104357338 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104357344 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104357351 KF Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104358694 KF Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104358699 KF Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104358707 KF Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104358710 KF Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104363407 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104363411 KF Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104363414 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104363418 KF Annotated Mild CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000104364035 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000104364041 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000104364046 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000104364050 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104364057 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104364063 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104364066 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104364072 KF Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104365196 KF Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104365200 KF Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104365204 KF Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104365210 KF Annotated Anodyne CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C[C@@H](C)C/C=C/[C@H]2[C@H](O)[C@@](C)(O)[C@H](C)[C@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000104367313 KF Annotated Anodyne in-man CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104369617 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104369619 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104369622 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104369624 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104370054 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104370058 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104370062 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104370065 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104374293 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104374297 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104374303 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104374307 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104374776 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104374782 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104374786 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104374791 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104375816 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104375818 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104375825 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104376010 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000104376014 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104376019 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000104376025 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104377366 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104377371 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104377373 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104377379 KF Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104391020 KF Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104391025 KF Annotated Anodyne C/N=C(\S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104398649 KF Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104398651 KF Annotated Mild CNC(=S)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104449431 KF Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104449436 KF Annotated Anodyne COCCCN(C(C)=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104451540 KF Annotated Anodyne COCCCN(C(C)=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104451544 KF Annotated Anodyne COCCCN(C(C)=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104451549 KF Annotated Anodyne COCCCN(C(C)=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104451553 KF Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104452969 KF Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104452972 KF Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104452976 KF Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104452980 KF Annotated Anodyne C/N=C(\S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104453032 KF Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000104453036 KF Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000104453040 KF Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000104453044 KF Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104453065 KF Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104453067 KF Annotated Mild C/N=C(\S)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104453072 KF Annotated Mild C/N=C(\S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104453076 KF Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104455927 KF Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104455931 KF Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104455935 KF Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104455940 KF Annotated Mild CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000104456027 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000104456030 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000104456036 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCCN3CCCC3=O)ccc1O2 ZINC000104456041 KF Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104457770 KF Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104457773 KF Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)/C(S)=N/C)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457804 KF Annotated Mild CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)/C(S)=N/C)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457807 KF Annotated Mild CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)/C(S)=N/C)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457812 KF Annotated Mild CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)/C(S)=N/C)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457816 KF Annotated Mild COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457878 KF Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000104457881 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000104457893 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000104457898 KF Annotated Anodyne C/N=C(\S)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104458589 KF Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104458594 KF Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104458598 KF Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104458601 KF Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104458604 KF Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104458607 KF Annotated Mild CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000104458649 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000104458654 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000104483480 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000104483484 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000104483491 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000104483497 KF Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000104540662 KF Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000104540668 KF Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000104540675 KF Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000104540683 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](C)CO)c(OC)c1OC ZINC000104561522 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](C)CO)c(OC)c1OC ZINC000104561526 KF Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104564171 KF Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104564174 KF Annotated Anodyne CC(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104564194 KF Annotated Anodyne CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104564199 KF Annotated Anodyne CC(C)C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104564205 KF Annotated Anodyne CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104564210 KF Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000104598680 KF Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000104598686 KF Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000104598690 KF Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000104598696 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104612888 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104612895 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104612900 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104612905 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)c3cnccn3)C2)c1 ZINC000104616901 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)c3cnccn3)C2)c1 ZINC000104616906 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)c3cnccn3)C2)c1 ZINC000104616909 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)c3cnccn3)C2)c1 ZINC000104616915 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623646 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623650 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623653 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104623658 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104626313 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104626318 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000104626324 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104628323 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104628329 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104628333 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104628337 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 ZINC000104632380 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 ZINC000104632385 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 ZINC000104632390 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 ZINC000104632394 KF Annotated Anodyne CCN1CCN(CCN2C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(C(C)C)cc4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000104764062 KF Annotated Anodyne CCN1CCN(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(C(C)C)cc4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000104764064 KF Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000104764253 KF Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000104764256 KF Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000104764261 KF Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000104764264 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H](C(=O)OCCN(CCN)CCO)C2)cs1 ZINC000104935460 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H](C(=O)OCCN(CCN)CCO)C2)cs1 ZINC000104935463 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C(=O)OCCN(CCN)CCO)C(C)C)cs1 ZINC000104938379 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C(=O)OCCN(CCN)CCO)C(C)C)cs1 ZINC000104938382 KF Annotated Anodyne CC(C)[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCN(CCN)CCO ZINC000104938483 KF Annotated Anodyne CC(C)[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCN(CCN)CCO ZINC000104938487 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000104941228 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000104941233 KF Annotated Anodyne C[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000104941327 KF Annotated Anodyne C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000104941332 KF Annotated Anodyne CCc1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCc2cccc(OC)c2OC)cs1 ZINC000104942663 KF Annotated Mild CCc1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCc2cccc(OC)c2OC)cs1 ZINC000104942667 KF Annotated Mild CCCCOCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(CC)n1 ZINC000104942669 KF Annotated Mild CCCCOCCCNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(CC)n1 ZINC000104942672 KF Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cs1 ZINC000104942717 KF Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cs1 ZINC000104942721 KF Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@H](CO)CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)cs1 ZINC000104942726 KF Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@@H](CO)CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)cs1 ZINC000104942729 KF Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCCCN3CCCC3)co2)cc1 ZINC000104942789 KF Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCCCN3CCCC3)co2)cc1 ZINC000104942792 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)NCCCN2CCCC2)cc1 ZINC000104942829 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)NCCCN2CCCC2)cc1 ZINC000104942831 KF Annotated Mild CCCCOCCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(CC)n1 ZINC000104943270 KF Annotated Mild CCCCOCCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(CC)n1 ZINC000104943274 KF Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCN(C)C)cs1 ZINC000104943303 KF Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCN(C)C)cs1 ZINC000104943307 KF Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OC)cs1 ZINC000104943310 KF Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OC)cs1 ZINC000104943312 KF Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(N)=O)cs1 ZINC000104944269 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(N)=O)cs1 ZINC000104944273 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCN)cs1 ZINC000104944278 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCN)cs1 ZINC000104944282 KF Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCN ZINC000104944323 KF Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCN ZINC000104944330 KF Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCNCC1 ZINC000104944349 KF Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCNCC1 ZINC000104944354 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCC(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000104946427 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCC(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000104946430 KF Annotated Anodyne O=C(CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)OCCOCCN1CCNCC1 ZINC000104946790 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H]2C(=O)OCCN(CCN)CCO)cs1 ZINC000104948515 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H]2C(=O)OCCN(CCN)CCO)cs1 ZINC000104948521 KF Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104948593 KF Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104948597 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)OCCOCCN2CCNCC2)cs1 ZINC000104950229 KF Annotated Anodyne CN(CC(=O)OCCOCCN1CCNCC1)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104950258 KF Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000104951270 KF Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000104951273 KF Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104953103 KF Annotated Bother O=C(N[C@H](Cc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104953107 KF Annotated Bother O=C(N[C@@H](Cc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104953440 KF Annotated Bother O=C(N[C@H](Cc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104953444 KF Annotated Bother O=C(OCCOCCN1CCNCC1)c1ccc(CNC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000104955652 KF Annotated Bother COc1cc(OC)cc(-c2nc(C(=O)NCc3ccc(C(=O)OCCOCCN4CCNCC4)cc3)cs2)c1 ZINC000104955773 KF Annotated Anodyne O=C(OCCOCCN1CCNCC1)c1ccc(CNC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)cc1 ZINC000104955860 KF Annotated Bother Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](CO)NC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1 ZINC000104958914 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](CO)NC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1 ZINC000104958918 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)NCc2ccccc2N)cc1 ZINC000104958939 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)NCc2ccccc2N)cc1 ZINC000104958942 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)NCc2ccco2)cc1 ZINC000104958958 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)NCc2ccco2)cc1 ZINC000104958960 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](CO)NC(=O)c2coc(-c3ccc4ccccc4c3)n2)cc1 ZINC000104959012 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](CO)NC(=O)c2coc(-c3ccc4ccccc4c3)n2)cc1 ZINC000104959014 KF Annotated Mild CCC#CCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104959075 KF Annotated Mild CCC#CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104959079 KF Annotated Mild CCC#CCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2cccs2)n1 ZINC000104959139 KF Annotated Mild CCC#CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2cccs2)n1 ZINC000104959142 KF Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)OCC(C)(C)N(C)C)cc1 ZINC000104959157 KF Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)OCC(C)(C)N(C)C)cc1 ZINC000104959160 KF Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)OCCCCN(C)C)cc1 ZINC000104959164 KF Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)OCCCCN(C)C)cc1 ZINC000104959166 KF Annotated Mild CCCCOC(=O)COC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2cccs2)n1 ZINC000104959168 KF Annotated Mild CCCCOC(=O)COC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2cccs2)n1 ZINC000104959172 KF Annotated Mild COC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(Nc2ccccc2)n1 ZINC000104959286 KF Annotated Mild COC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(Nc2ccccc2)n1 ZINC000104959289 KF Annotated Mild CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCc1ccccc1N ZINC000104959329 KF Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCc1ccccc1N ZINC000104959333 KF Annotated Bother COc1cccc(CNC(=O)[C@H](CSCNC(C)=O)NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)c1OC ZINC000104959345 KF Annotated Bother COc1cccc(CNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)c1OC ZINC000104959350 KF Annotated Bother CCCCOCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104959355 KF Annotated Bother CCCCOCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104959359 KF Annotated Bother COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc3ccccc3N)cs2)c1 ZINC000104959497 KF Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc3ccccc3N)cs2)c1 ZINC000104959501 KF Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCc1ccccc1N ZINC000104959611 KF Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCc1ccccc1N ZINC000104959615 KF Annotated Bother COc1cccc(CNC(=O)[C@H](CSCNC(C)=O)NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)c1OC ZINC000104959627 KF Annotated Bother COc1cccc(CNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)c1OC ZINC000104959630 KF Annotated Bother CCCCOCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104959634 KF Annotated Bother CCCCOCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104959638 KF Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCc1ccccn1 ZINC000104960457 KF Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCc1ccccn1 ZINC000104960460 KF Annotated Bother COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCC(C)(C)N(C)C)cs2)c1 ZINC000104960599 KF Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCC(C)(C)N(C)C)cs2)c1 ZINC000104960601 KF Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCCCN(C)C)cs2)c1 ZINC000104960606 KF Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCCCN(C)C)cs2)c1 ZINC000104960610 KF Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCc3ccccn3)cs2)c1 ZINC000104960644 KF Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCc3ccccn3)cs2)c1 ZINC000104960648 KF Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCc1ccccn1 ZINC000104960791 KF Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCc1ccccn1 ZINC000104960795 KF Annotated Bother NCCN(CCO)CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104960934 KF Annotated Bother NCCN(CCO)CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104960937 KF Annotated Bother O=C(N[C@@H](CSCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104961100 KF Annotated Anodyne O=C(N[C@H](CSCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104961103 KF Annotated Anodyne O=C(N[C@@H](CSCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104961108 KF Annotated Anodyne O=C(N[C@H](CSCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104961111 KF Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)OCCN(CCN)CCO)cs2)c1 ZINC000104961204 KF Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)OCCN(CCN)CCO)cs2)c1 ZINC000104961207 KF Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104961337 KF Annotated Bother NCCN(CCO)CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104961341 KF Annotated Bother NCCN(CCO)CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 ZINC000104961490 KF Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 ZINC000104961493 KF Annotated Anodyne CN1CCN(CCCNC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)CC1 ZINC000104961673 KF Annotated Anodyne CN1CCN(CCCNC(=O)[C@H](CSCc2ccccc2)NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)CC1 ZINC000104961676 KF Annotated Anodyne O=C(N[C@@H](CSCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104961680 KF Annotated Anodyne O=C(N[C@H](CSCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104961682 KF Annotated Anodyne O=C(N[C@@H](CSCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2cccs2)n1 ZINC000104961851 KF Annotated Anodyne O=C(N[C@H](CSCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2cccs2)n1 ZINC000104961854 KF Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000104967374 KF Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000104967379 KF Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)N[C@@H]3CCCCNC3=O)cs2)c1 ZINC000104967475 KF Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)N[C@@H]3CCCCNC3=O)cs2)c1 ZINC000104967478 KF Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)N[C@H]3CCCCNC3=O)cs2)c1 ZINC000104967480 KF Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)N[C@H]3CCCCNC3=O)cs2)c1 ZINC000104967484 KF Annotated Anodyne O=C(N[C@@H](COCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104967620 KF Annotated Bother O=C(N[C@H](COCc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104967623 KF Annotated Bother O=C(N[C@@H](COCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104967629 KF Annotated Bother O=C(N[C@H](COCc1ccccc1)C(=O)N[C@H]1CCCCNC1=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104967633 KF Annotated Bother NCCN(CCO)CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000104967654 KF Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000104967658 KF Annotated Anodyne CN1CCN(CCCNC(=O)[C@@H](COCc2ccccc2)NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CC1 ZINC000104967825 KF Annotated Bother CN1CCN(CCCNC(=O)[C@H](COCc2ccccc2)NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CC1 ZINC000104967829 KF Annotated Bother C=CCNC(=O)C(=O)[C@@H](CCC)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2 ZINC000010743269 KF Annotated Mild C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2 ZINC000010743270 KF Annotated Mild CCC[C@@H](NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(N)=O ZINC000010743297 KF Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(N)=O ZINC000010743298 KF Annotated Anodyne COCCOCCOCC(=O)N(C)CCN(C)c1nc(NCCc2cccc(OC)c2OC)c2cc(OC)c(OC)cc2n1 ZINC000105110216 KF Annotated Anodyne COCCOCCOCC(=O)N(C)CCN(C)c1nc(NCc2cccs2)c2cc(OC)c(OC)cc2n1 ZINC000105110240 KF Annotated Anodyne COCCOCCOCC(=O)N(C)CCN(C)c1nc(NCc2ccccc2OC)c2cc(OC)c(OC)cc2n1 ZINC000105110283 KF Annotated Anodyne COc1ccc(OC)c(CC(=O)N(C)CCN(C)c2nc(N[C@@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)c1 ZINC000105110903 KF Annotated Anodyne COc1ccc(OC)c(CC(=O)N(C)CCN(C)c2nc(N[C@H]3CCCCNC3=O)c3cc(OC)c(OC)cc3n2)c1 ZINC000105110909 KF Annotated Anodyne COCCOCCOCC(=O)NCCCCNc1nc(NCCCOC(C)C)c2cc(OC)c(OC)cc2n1 ZINC000105117529 KF Annotated Anodyne COCCOCCOCC(=O)NCCCNc1nc(NCCc2cccc(OC)c2OC)c2cc(OC)c(OC)cc2n1 ZINC000105119965 KF Annotated Anodyne COCCOCCOCC(=O)NCCCNc1nc(NCCc2ccc(OC)cc2)c2cc(OC)c(OC)cc2n1 ZINC000105120495 KF Annotated Anodyne CC[C@@H](COC)Nc1nc(NCC(C)(C)CNC(=O)COCCOCCOC)nc2cc(OC)c(OC)cc12 ZINC000105137561 KF Annotated Anodyne CC[C@H](COC)Nc1nc(NCC(C)(C)CNC(=O)COCCOCCOC)nc2cc(OC)c(OC)cc12 ZINC000105137565 KF Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3ccc4[nH]nnc4c3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105139127 KF Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3ccc4[nH]nnc4c3)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105139134 KF Annotated Anodyne Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)ccc3n2CCCN2CCOCC2)c(C)c1 ZINC000105222577 KF Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@H](O)CN2c2nc(-c3cc(OC)c(OC)c(OC)c3)cs2)CC1 ZINC000105226453 KF Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3cc(OC)c(OC)c(OC)c3)cs2)CC1 ZINC000105226457 KF Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)c1ccccc1Cl)C3 ZINC000105228284 KF Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)CCC1CCCC1)C3 ZINC000105228486 KF Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)C3 ZINC000105228498 KF Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)CCC1CCCC1)C3 ZINC000105228666 KF Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)C3 ZINC000105228674 KF Annotated Anodyne CC(=O)OC(C)(C)C(=O)N1CCc2c(c(O)nc3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 ZINC000105228765 KF Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)c1ccc(Cl)cc1)C3 ZINC000105228851 KF Annotated Anodyne CC(=O)OC(C)(C)C(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000105228905 KF Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)c1ccc(Cl)cc1)C3 ZINC000105229001 KF Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C3 ZINC000105229238 KF Annotated Anodyne CCCCCCC(=O)N1CCc2c(c(O)nc3c2c(CCCOC)nn3CC(=O)NCCCN2CCCC2=O)C1 ZINC000105229243 KF Annotated Anodyne CCCC[C@@H](CC)C(=O)N1CCc2c(c(O)nc3c2c(CCCOC)nn3CC(=O)NCCCN2CCCC2=O)C1 ZINC000105229264 KF Annotated Anodyne CCCC[C@H](CC)C(=O)N1CCc2c(c(O)nc3c2c(CCCOC)nn3CC(=O)NCCCN2CCCC2=O)C1 ZINC000105229267 KF Annotated Anodyne CC[C@H](C(=O)N1CCc2c(c(O)nc3c2c(CCCOC)nn3CC(=O)NCCCN2CCCC2=O)C1)c1ccccc1 ZINC000105229275 KF Annotated Anodyne CC[C@@H](C(=O)N1CCc2c(c(O)nc3c2c(CCCOC)nn3CC(=O)NCCCN2CCCC2=O)C1)c1ccccc1 ZINC000105229278 KF Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C3 ZINC000105229407 KF Annotated Anodyne CCCCCCC(=O)N1CCc2c(c(O)nc3c2c(CCCOC)nn3CC(=O)N(CCOC)CCOC)C1 ZINC000105229414 KF Annotated Anodyne CCCC[C@@H](CC)C(=O)N1CCc2c(c(O)nc3c2c(CCCOC)nn3CC(=O)N(CCOC)CCOC)C1 ZINC000105229436 KF Annotated Anodyne CCCC[C@H](CC)C(=O)N1CCc2c(c(O)nc3c2c(CCCOC)nn3CC(=O)N(CCOC)CCOC)C1 ZINC000105229441 KF Annotated Anodyne CC[C@H](C(=O)N1CCc2c(c(O)nc3c2c(CCCOC)nn3CC(=O)N(CCOC)CCOC)C1)c1ccccc1 ZINC000105229447 KF Annotated Anodyne CC[C@@H](C(=O)N1CCc2c(c(O)nc3c2c(CCCOC)nn3CC(=O)N(CCOC)CCOC)C1)c1ccccc1 ZINC000105229452 KF Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)c1cccc(Cl)c1)C3 ZINC000105229755 KF Annotated Anodyne CCOC(=O)CCCC(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NC[C@@H]2CCCO2)C1 ZINC000105229817 KF Annotated Anodyne CCOC(=O)CCCC(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1 ZINC000105229820 KF Annotated Anodyne CCOC(=O)CCC(=O)N1CCc2c(c(O)nc3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 ZINC000105229844 KF Annotated Anodyne CCOC(=O)CCC(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000105229947 KF Annotated Anodyne COC(=O)CCCC(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000105229955 KF Annotated Anodyne C=C1C[C@@]23C[C@@H]4[C@@H]5[C@@]6(C)C[C@H](OC(=O)c7ccccc7)[C@@H](OC(C)=O)[C@]57[C@H]([C@@H]2[C@@H](O)[C@H]1[C@@H](OC(C)=O)[C@@H]37)N4C6 ZINC000105320197 KF Annotated Mild C=C1C[C@@]23C[C@@H]4[C@@H]5[C@@]6(C)C[C@H](OC(=O)c7ccccc7)[C@@H](OC(C)=O)[C@]57[C@H]([C@@H]2[C@@H](O)[C@H]1[C@@H](OC(C)=O)[C@H]37)N4C6 ZINC000105320203 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N2CCCCC2)[C@@H](O)[C@H](C)O1 ZINC000105395563 KF Annotated Clean O=C1C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@@H](S(=O)(=O)c1ccccc1)[C@@H]2S(=O)(=O)c1ccccc1 ZINC000105484360 KF Annotated Anodyne CC(=O)Oc1c2c(c(O)c3ccccc13)[C@H](n1cnc3c(ncn3[C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c1=N)CCC2 ZINC000105500185 KF Annotated Clean CC1(C)CC(=O)c2c(-c3ccc(Cl)cc3)c(C#N)c(=S)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c2C1 ZINC000105528820 KF Annotated Mild CC(=O)OC[C@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000105528946 KF Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000105528950 KF Annotated Mild CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1n1c(N)c(C#N)c(-c2ccccc2)c(C#N)c1=S ZINC000105530930 KF Annotated Mild COc1ccc(-c2c(C#N)c(N)n([C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(=S)c2C#N)cc1 ZINC000105530934 KF Annotated Mild CC(C)C/C=C/C=C/C=C/C(=O)NC1=C[C@@](O)(/C=C\C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@H]2C1=O ZINC000105556469 KF Annotated Mild CC(=O)O/C1=C(\C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)/C(CO)=C/[C@H](O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@H]1OC(C)=O)C2(C)C ZINC000105576300 KF Annotated Anodyne COC(=O)[C@]1([C@@H]2CCC(=O)O2)CC(=O)c2c(O)cc3c(c2O1)[C@@H]1C=C[C@@]2(C3)C(=O)c3cc(C)cc(O)c3C(O)=C2C1=O ZINC000105576831 KF Annotated Mild CO/N=C\C=C/C(=O)N/C=C/C[C@H]1CC(=O)O[C@@H](C)/C=C/[C@@H](O)/C(C)=C\Cc2cccc(O)c2C(=O)O1 ZINC000113073255 KF Annotated Mild NC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2c1[nH]c1cc(N3CCS(=O)(=O)CC3)ccc12 ZINC000113196947 KF Annotated Anodyne COc1cc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCO[C@@H](CO)C5)cc4c3c2)cc(OC)c1OC ZINC000113202875 KF Annotated Anodyne COc1cc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCO[C@H](CO)C5)cc4c3c2)cc(OC)c1OC ZINC000113202877 KF Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OCC[C@@]5(C)O[C@@H]5C(=O)OC[C@@]2(CC1)[C@]4(C)[C@@]31CO1 ZINC000113418548 KF Annotated Anodyne CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1NC1CCNCC1 ZINC000113478703 KF Annotated Anodyne CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1NC1CCN(C)CC1 ZINC000113483123 KF Annotated Anodyne COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cn(C)nc5C)C4)c3C2)cc1C(F)(F)F ZINC000113567696 KF Annotated Anodyne COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCN(C(C)=O)CC5)C4)c3C2)cc1C(F)(F)F ZINC000113568474 KF Annotated Anodyne COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F ZINC000113568787 KF Annotated Anodyne COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCN(C(C)=O)CC5)C4)c3C2)cc1C(F)(F)F ZINC000113569464 KF Annotated Anodyne COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cnccn5)C4)c3C2)cc1C(F)(F)F ZINC000113586004 KF Annotated Anodyne COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F ZINC000113753801 KF Annotated Anodyne COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc(OC)c1OCCN1CCOCC1 ZINC000114020942 KF Annotated Anodyne COCCCN1C[C@H](C)N(C(=O)N2Cc3c(NC(=O)Cc4c(C)noc4C)n[nH]c3C2(C)C)C[C@H]1C ZINC000114179263 KF Annotated Anodyne C[C@H]1CN(C2CCOCC2)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccc(N4CCOCC4)cn3)n[nH]c2C1(C)C ZINC000114179514 KF Annotated Anodyne COc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(C4CCOCC4)C[C@@H]2C)C3(C)C)nc1 ZINC000114182476 KF Annotated Anodyne C[C@H]1CN(CC2CCOCC2)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccc(C#N)cn3)n[nH]c2C1(C)C ZINC000114182660 KF Annotated Anodyne CCc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CCCOC)C[C@@H]2C)C3(C)C)n(C)n1 ZINC000114183204 KF Annotated Anodyne Cc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n(C)n1 ZINC000114183781 KF Annotated Anodyne CCS(=O)(=O)N1CCN(c2ccc(C34CCN(CC3)Cc3cc(N5CCN(S(=O)(=O)CC)CC5)ccc34)cc2)CC1 ZINC000114349297 KF Annotated Clean CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl ZINC000114612465 KF Annotated Anodyne in-vitro O=C(Nc1ccc(F)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1c(Cl)cccc1Cl ZINC000114685139 KF Annotated Anodyne C[C@@H](CO)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(Cl)cn1 ZINC000114685212 KF Annotated Anodyne C[C@H](CO)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(Cl)cn1 ZINC000114685214 KF Annotated Anodyne O=C(Nc1ccc(Cl)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1ccccc1Cl ZINC000114688101 KF Annotated Anodyne NC(=O)CN(CCNc1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O)CC(=O)O ZINC000114708927 KF Annotated Anodyne O=C(O)CN(CCNC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C23CC4CC(CC(C4)C2)C3)c1=O)CC(=O)O ZINC000114765005 KF Annotated Anodyne Nc1n[nH]c(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)n1 ZINC000114979774 KF Annotated Anodyne Nc1n[nH]c(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)n1 ZINC000114979776 KF Annotated Anodyne O=S(=O)(NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)N1CCNCC1 ZINC000114981438 KF Annotated Anodyne O=S(=O)(NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2)N1CCNCC1 ZINC000114981440 KF Annotated Anodyne CC(=O)Nc1ccc(/C=C/C(=O)NC[C@H]2CN(c3ccc(N4CCS(=O)CC4)c(F)c3)C(=O)O2)cc1 ZINC000011524814 KF Annotated Anodyne O=C(/C=C/C=C/C1CCCCC1)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@H]2C1=O ZINC000115611083 KF Annotated Mild Cc1ccc(CNc2nc(-c3ccc(N4CCOCC4)c(S(C)(=O)=O)c3)cc3ncn(C)c(=O)c23)o1 ZINC000115624525 KF Annotated Anodyne COc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2CO)n1 ZINC000115984858 KF Annotated Anodyne COc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2CO)n1 ZINC000115984860 KF Annotated Anodyne CN(C)c1nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2CO)n1 ZINC000115986699 KF Annotated Anodyne CN(C)c1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2CO)n1 ZINC000115986701 KF Annotated Anodyne CC1(C)c2[nH]nc(Nc3nc(Cl)nc(N4CCC[C@H]4C(N)=O)n3)c2CN1C(=O)N[C@@H]1C[C@@H]1c1ccccc1 ZINC000115988704 KF Annotated Anodyne CC1(C)c2[nH]nc(Nc3nc(Cl)nc(N4CCC[C@H]4C(N)=O)n3)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1 ZINC000115988706 KF Annotated Anodyne O=C1OC[C@H](c2ccccn2)N1c1ccn2ncc(-c3ccc(-c4ncn(COP(=O)(O)O)n4)c(F)c3)c2n1 ZINC000116185061 KF Annotated Anodyne C[C@@H]1CN(C(=O)OC2(C(F)(F)F)COC2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1 ZINC000116204162 KF Annotated Anodyne C[C@@H]1CN(C(=O)OC2(C(F)(F)F)COC2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1 ZINC000116204346 KF Annotated Anodyne COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCN(S(C)(=O)=O)CC3)c12 ZINC000117789512 KF Annotated Bother COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n([C@@H]3CCN(S(C)(=O)=O)C3)c12 ZINC000117792880 KF Annotated Bother COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n([C@H]3CCN(S(C)(=O)=O)C3)c12 ZINC000117793984 KF Annotated Bother CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OC[C@@H](O)CO)ccn34)c12 ZINC000117881488 KF Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OC[C@H](O)CO)ccn34)c12 ZINC000117881490 KF Annotated Anodyne CCc1nn(Cc2ccn(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12 ZINC000117885190 KF Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(O[C@@H]5CNC[C@H]5O)ccn34)c12 ZINC000117885202 KF Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(O[C@H]5CNC[C@@H]5O)ccn34)c12 ZINC000117885813 KF Annotated Anodyne O=C(NCC#Cc1ccc2nccc(OC[C@@H]3CCNC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000118080381 KF Annotated Mild CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5)cn3)nc2n1C1CCN(C2CC2)CC1 ZINC000118582250 KF Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC[C@H]5COC[C@@H](C4)N5)cn3)nc2n1C1CCCC1 ZINC000118590985 KF Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5C(=O)[C@@H]4CCCN4)cn3)nc2n1C1CCCC1 ZINC000118597280 KF Annotated Anodyne CSCC[C@H](N)CSSC[C@@H](Cc1ccsc1)C(=O)N[C@@H](C)C(=O)OC(COC(C)=O)COC(C)=O ZINC000118668472 KF Annotated Reactive CSCC[C@H](N)CSSC[C@H](Cc1ccsc1)C(=O)N[C@@H](C)C(=O)OC(COC(C)=O)COC(C)=O ZINC000118668475 KF Annotated Reactive CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2 ZINC000118731074 KF Annotated Anodyne Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3O[C@@H](C)CCNS(C)(=O)=O)c12 ZINC000118821584 KF Annotated Anodyne Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3O[C@H](C)CCNS(C)(=O)=O)c12 ZINC000118821587 KF Annotated Anodyne CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@]12O ZINC000118913792 KF Annotated Mild CC(C)[C@@H]1C[C@@H](O)O[C@H]([C@@H](C)[C@H]2CC(=O)[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)CC[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)[C@@H]4O)C1 ZINC000118919955 KF Annotated Anodyne CC(C)[C@H]1C[C@@H]([C@@H](C)[C@H]2CC(=O)[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)CC[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)[C@@H]4O)O[C@@H](O)C1 ZINC000118919956 KF Annotated Anodyne CC(C)[C@@H]1C[C@@H](O)O[C@H]([C@H](C)[C@H]2CC(=O)[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)CC[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)[C@@H]4O)C1 ZINC000118919957 KF Annotated Anodyne CC(C)[C@H]1C[C@@H]([C@H](C)[C@H]2CC(=O)[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)CC[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)[C@@H]4O)O[C@@H](O)C1 ZINC000118919958 KF Annotated Anodyne CC(=O)O[C@H]1C=CC(=O)[C@]2(CO)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)[C@H]4CC(C)=C(CO)C(=O)O4)[C@@H]3C[C@H]3O[C@]132 ZINC000118921442 KF Annotated Mild CC(=O)OC[C@]12C(=O)C=C[C@H](O)[C@]13O[C@@H]3C[C@H]1[C@@H]3CC[C@H]([C@H](C)[C@H]4CC(C)=C(CO)C(=O)O4)[C@@]3(C)CC[C@@H]12 ZINC000118921443 KF Annotated Mild CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(CO)[C@H]4CC[C@@]32C)OC1=O ZINC000118921444 KF Annotated Mild CC(=O)O[C@@H]1C[C@H]([C@H](C)[C@@H]2C[C@@]3(C)O[C@@]3(C)[C@@H](O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@H]12 ZINC000118936977 KF Annotated Mild in-man endogenous CC(=O)O[C@@H]1C[C@H]([C@@H](C)[C@@H]2C[C@@]3(C)O[C@@]3(C)[C@@H](O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@H]12 ZINC000118936978 KF Annotated Mild in-man endogenous CC(=O)O[C@H]1C[C@H]([C@H](C)[C@@H]2C[C@@]3(C)O[C@@]3(C)[C@@H](O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@H]12 ZINC000118936979 KF Annotated Mild in-man endogenous CC(=O)O[C@H]1C[C@H]([C@@H](C)[C@@H]2C[C@@]3(C)O[C@@]3(C)[C@@H](O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@H]12 ZINC000118936980 KF Annotated Mild in-man endogenous CC(C)[C@@](O)(CO)CC[C@@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118937264 KF Annotated Anodyne in-man endogenous CC(C)[C@](O)(CO)CC[C@@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118937265 KF Annotated Anodyne in-man endogenous CC(C)[C@@](O)(CO)CC[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118937266 KF Annotated Anodyne in-man endogenous CC(C)[C@](O)(CO)CC[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000118937267 KF Annotated Anodyne in-man endogenous CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](Cl)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000118937459 KF Annotated Reactive in-man endogenous CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](Cl)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000118937460 KF Annotated Reactive in-man endogenous CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](Cl)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000118937461 KF Annotated Reactive in-man endogenous CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](Cl)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000118937462 KF Annotated Reactive in-man endogenous CC(=O)O[C@@H]1C=C([C@@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000118937487 KF Annotated Mild in-man endogenous CC(=O)O[C@@H]1C=C([C@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000118937488 KF Annotated Mild in-man endogenous CC(=O)O[C@@H]1C=C([C@@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000118937489 KF Annotated Mild in-man endogenous CC(=O)O[C@@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000118937490 KF Annotated Mild in-man endogenous CC(=O)O[C@H]1C[C@H]([C@H](C)[C@@H]2C[C@@]3(C)O[C@@]3(C)[C@H](O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@H]12 ZINC000119258763 KF Annotated Mild in-man CC(=O)O[C@H]1C[C@H]([C@@H](C)[C@@H]2C[C@@]3(C)O[C@@]3(C)[C@H](O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@H]12 ZINC000119258939 KF Annotated Mild in-man CC(=O)O[C@@H]1C[C@H]([C@H](C)[C@@H]2C[C@@]3(C)O[C@@]3(C)[C@H](O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@H]12 ZINC000119259062 KF Annotated Mild in-man CC(=O)O[C@@H]1C[C@H]([C@@H](C)[C@@H]2C[C@@]3(C)O[C@@]3(C)[C@H](O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@H]12 ZINC000119259168 KF Annotated Mild in-man CC(C)[C@](O)(CO)CC[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119282826 KF Annotated Anodyne in-man CC(C)[C@@](O)(CO)CC[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119282950 KF Annotated Anodyne in-man CC(C)[C@](O)(CO)CC[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119283113 KF Annotated Anodyne in-man CC(C)[C@@](O)(CO)CC[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@@H](O)[C@@]45C[C@]35CC[C@]12C ZINC000119283244 KF Annotated Anodyne in-man CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](Cl)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000119312120 KF Annotated Reactive in-man CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](Cl)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000119312257 KF Annotated Reactive in-man CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](Cl)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000119312359 KF Annotated Reactive in-man CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](Cl)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000119312511 KF Annotated Reactive in-man CC(=O)O[C@H]1C=C([C@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000119314454 KF Annotated Mild in-man CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000119314609 KF Annotated Mild in-man CC(=O)O[C@H]1C=C([C@@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000119314725 KF Annotated Mild in-man CC(=O)O[C@H]1C=C([C@@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000119314841 KF Annotated Mild in-man CCCCn1c(N)c(N(CC)C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)c(=O)[nH]c1=O ZINC000012979024 KF Annotated Anodyne O=C(CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)N[C@H]1CCS(=O)(=O)C1 ZINC000013120429 KF Annotated Anodyne COCCCn1c(=O)/c(=C\c2ccccc2OC(C)C)s/c1=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1 ZINC000013136861 KF Annotated Mild COCCCn1c(=O)/c(=C/c2ccccc2OC(C)C)s/c1=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1 ZINC000013136862 KF Annotated Mild CCOC(=O)C1=C(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)Nc2ccccc2N=C1CC ZINC000013138239 KF Annotated Anodyne NCCS[C@@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 ZINC000013352028 KF Annotated Clean in-man NCCS[C@@H]1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 ZINC000013352034 KF Annotated Clean in-man NCCS[C@@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 ZINC000013352038 KF Annotated Clean in-man NCCS[C@@H]1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 ZINC000013352041 KF Annotated Clean in-man CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)c1c(O)c3c4c(c(O)cc(C)c4c12)C(=O)OC3 ZINC000013375372 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=O)[C@@H](c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(N)=O)ccc23)cc1 ZINC000013436388 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=O)[C@H](c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(N)=O)ccc23)cc1 ZINC000013436392 KF Annotated Anodyne COc1ccccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12 ZINC000013436411 KF Annotated Anodyne COc1ccccc1S(=O)(=O)NC(=O)[C@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12 ZINC000013436419 KF Annotated Anodyne COc1ccc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2ccc(NC(=O)NCc3ccccc3)o2)cc1OC ZINC000013441568 KF Annotated Anodyne COc1ccc([C@H](CC(=O)O)NC(=O)CNC(=O)c2ccc(NC(=O)NCc3ccccc3)o2)cc1OC ZINC000013441570 KF Annotated Anodyne COc1nc(N[C@@H](Cc2ccc(N(C)C(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)nc(OC)n1 ZINC000013442595 KF Annotated Anodyne O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCC(c5ccccc5)CC4)c3)cc21 ZINC000013445032 KF Annotated Bother O=C(O)CCCCCNS(=O)(=O)/C=C/c1ccc(NC(=O)C2CCC(C(C(=O)O)C(=O)O)CC2)cc1 ZINC000013471466 KF Annotated Anodyne CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCC(=O)O)nn1 ZINC000013478011 KF Annotated Anodyne C[C@@H](O)Cc1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1 ZINC000013478052 KF Annotated Anodyne C[C@H](O)Cc1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1 ZINC000013478053 KF Annotated Anodyne CC[C@H](C)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc([C@@H](CO)NC(=O)OC(C)(C)C)nn1 ZINC000013478097 KF Annotated Anodyne CC[C@H](C)[C@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc([C@@H](CO)NC(=O)OC(C)(C)C)nn1 ZINC000013478099 KF Annotated Anodyne CC[C@H](C)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc([C@H](CO)NC(=O)OC(C)(C)C)nn1 ZINC000013478101 KF Annotated Anodyne CC[C@H](C)[C@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc([C@H](CO)NC(=O)OC(C)(C)C)nn1 ZINC000013478102 KF Annotated Anodyne C/C=C(/C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1 ZINC000013478895 KF Annotated Bother C/C=C(/C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1 ZINC000013478897 KF Annotated Bother C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1 ZINC000013478985 KF Annotated Bother C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1 ZINC000013478987 KF Annotated Bother Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc2)c1 ZINC000013489453 KF Annotated Mild O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)ccc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccnc1 ZINC000013489941 KF Annotated Anodyne CCCc1ccc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)O)c1cccnc1 ZINC000013489942 KF Annotated Anodyne CCc1cnc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)O)c1cccc(F)c1 ZINC000013489946 KF Annotated Anodyne O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1 ZINC000013489947 KF Annotated Anodyne O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCCCN1 ZINC000013537330 KF Annotated Anodyne O=C(Nc1ccc(C(=O)O)cc1)OCCc1cn(-c2cc3nc(C(=O)O)c(O)nc3cc2[N+](=O)[O-])cn1 ZINC000013553649 KF Annotated Bother CCc1ccc([C@H](C(=O)NC(C)(C)C)N2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013556894 KF Annotated Mild CCc1ccc([C@@H](C(=O)NC(C)(C)C)N2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013556896 KF Annotated Mild CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)c(C)c(C)c1OC ZINC000013558437 KF Annotated Anodyne C[C@](O)(CS(=O)(=O)c1cccc(NC(=O)CCl)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000013581011 KF Annotated Reactive Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000013644630 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000013644633 KF Annotated Mild Cc1cccc(CCNS(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)n1 ZINC000013650015 KF Annotated Anodyne CSCC[C@@H]1NC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC1=O ZINC000013704261 KF Annotated Anodyne O=C(NCCc1ccc(Br)cc1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O ZINC000013779393 KF Annotated Mild CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](COCc1ccccc1)N(C)C(=O)/C=C/CC(C)(C)N ZINC000013781191 KF Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NCCNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)c(C)c1 ZINC000013803667 KF Annotated Anodyne CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCOC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000013812885 KF Annotated Mild CC(=O)N1[C@H](C(=O)NCC(=O)O)CC(=O)c2ccccc2N(C)C(=O)[C@H]1CC12CC3CC(CC(C3)C1)C2 ZINC000013813239 KF Annotated Anodyne CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1CNC(=O)c1ccccc1 ZINC000013813397 KF Annotated Anodyne COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C2=CN1CCN1CCOCC1 ZINC000013816663 KF Annotated Mild COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C2=CN1CCN1CCOCC1 ZINC000013816666 KF Annotated Mild C=C1C[C@H]2C(=O)N(Cc3cc(OC)ccc3OC)C(C(=O)OCC)(C(=O)OCC)[C@@H]1N2C(=O)OC(C)(C)C ZINC000013828850 KF Annotated Mild C=C1C[C@@H]2C(=O)N(Cc3cc(OC)ccc3OC)C(C(=O)OCC)(C(=O)OCC)[C@H]1N2C(=O)OC(C)(C)C ZINC000013828852 KF Annotated Mild CN1CCN(C(=O)CCCCC2=C(CCCCC(=O)N3CCN(C)CC3)C(=O)c3c(O)cccc3C2=O)CC1 ZINC000013861893 KF Annotated Mild CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41C[N+]2([O-])CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 ZINC000013896594 KF Annotated Mild CC[C@H](C)CCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](C(C)C)C(=O)N1 ZINC000013907721 KF Annotated Anodyne C=C[C@](C)(CC[C@@H](OO)C(=C)C)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C\C)[C@H]1O ZINC000135646875 KF Annotated Reactive CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000135663185 KF Annotated Mild CC(=O)O[C@H]1[C@H]2[C@@H]3CC[C@@](O)([C@H]4C[C@]5(C)C[C@H]4OC(=O)[C@]5(C)O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C(=O)C=CC[C@]23O[C@H]13 ZINC000135691171 KF Annotated Mild CC[C@H]1/C=C\[C@H](O)[C@H](C)OC(=O)[C@@]2(C)C=CC(=O)NC3=C2C(=O)c2c(cc(C)c(O)c2C(=O)CC1)C3=O ZINC000135724154 KF Annotated Mild CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC/C(C)=C\[C@@H]3OC(=O)[C@]4(C)O[C@]34[C@H](OC(C)=O)[C@H]2[C@H]1C ZINC000135737455 KF Annotated Anodyne CO[C@@H]1[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)[C@@H](OC(C)=O)[C@@H]1O ZINC000135822653 KF Annotated Mild O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)C(F)(F)[C@H](O)[C@H]1O ZINC000135825000 KF Annotated Anodyne CC[C@@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000135861335 KF Annotated Anodyne CC(=O)Oc1cc(OC(C)=O)c(-c2c(OC(C)=O)cc(OC(C)=O)cc2OC(C)=O)c(OC(C)=O)c1 ZINC000135869870 KF Annotated Anodyne CC(=O)ON1[C@H]2N(C(=O)C1(C)C)c1ccccc1[C@]21C[C@H](n2c([C@H](O)C(C)C)nc3ccccc3c2=O)C(=O)O1 ZINC000135872110 KF Annotated Mild CCCCCCCCCCC[C@H](CC(=O)NC(=O)/C=C1\OC(=O)N2CCC[C@H]12)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000135887037 KF Annotated Mild COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O)[C@H](OC(C)=O)[C@@H]2OC(=O)/C=C/c2ccc(OC)cc2)cc1 ZINC000135997746 KF Annotated Anodyne CC1=C[C@H]([C@H](O)[C@H](C)[C@@H]2C[C@H]3O[C@]34[C@H]3CC[C@@H]5C(C)(C)O[C@H]6CC(=O)O[C@]65C[C@]3(O)CC[C@@]24C)OC1=O ZINC000136129671 KF Annotated Anodyne COC(=O)[C@@H]1C[C@]23C(=O)N4C[C@@H](C)CC[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](CCC2=C3[C@@H]1CC2)C4=O ZINC000136282958 KF Annotated Anodyne COC[C@H](C)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O ZINC000136319904 KF Annotated Anodyne CO[C@@H](C)CNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O ZINC000136326918 KF Annotated Anodyne C=C1OC(=O)[C@]2(C1=O)C(=O)[C@]1(C)[C@H]3C[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@@H]3C=C[C@H]1C[C@H]2/C=C/C=C/C=C/C(=O)O ZINC000136352685 KF Annotated Mild CO[C@H]1CCC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@](O)([C@@](C)(O)[C@H]5CC(C)=C(C)C(=O)O5)CC[C@@]4(O)[C@@H]3C[C@H]3O[C@]132 ZINC000136388652 KF Annotated Anodyne C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)CNC(=O)[C@@H](C)C1 ZINC000136405831 KF Annotated Anodyne CC1=C(C)[C@]2(OC1=O)C(=O)C(CO)=C1CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]5(C)[C@H]4C[C@@]2(O)[C@]13C ZINC000136460248 KF Annotated Mild CO[C@]1(C)C[C@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4CC=C5C[C@@H](OS(=O)(=O)O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@@H](O)[C@@]1(C)O ZINC000136462603 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)[C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 ZINC000136464083 KF Annotated Mild CC[C@@H](C)C(=O)O[C@@H]1C[C@H](O)[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@H]3C[C@H]4C=CO[C@H]4O3)[C@@H]12 ZINC000136587697 KF Annotated Anodyne COC(=O)C1=C(OC)[C@H]2C#C/C=C/C#C[C@@H]3Nc4c(cc(O)c5c4C(=O)c4ccccc4C5=O)[C@]24O[C@@]34[C@H]1C ZINC000136599768 KF Annotated Mild CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C ZINC000136615679 KF Annotated Anodyne C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@H](O)[C@H](O)[C@@H]1O[C@@H]([C@@H](O)[C@@H](C)[C@H](C)O)C[C@H]1C ZINC000136631583 KF Annotated Anodyne C=C[C@](C)(C/C=C/C(C)(C)OO)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C\C)[C@H]1O ZINC000136808786 KF Annotated Reactive C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000136826195 KF Annotated Mild C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)[C@@H](C)C1 ZINC000136847821 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H]([C@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@@]13[C@@H]2CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]31 ZINC000136893935 KF Annotated Anodyne COc1ccc2c(c1)[n+](=O)c(C(=O)C/C(=N\NC(=O)C[N+](C)(C)C)C(=O)Nc1cc(Cl)ccc1Cl)c(C)n2O ZINC000136901689 KF Annotated Reactive C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)C(=O)[C@@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000136935296 KF Annotated Mild COc1cc2c(cc1C)n(O)c(C)c(C(=O)C/C(=N\NC(=O)C[N+](C)(C)C)C(=O)Nc1cccc(Cl)c1C)[n+]2=O ZINC000136981028 KF Annotated Reactive C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000136981407 KF Annotated Anodyne CNC(=O)c1scc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12 ZINC000137016090 KF Annotated Anodyne CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)[C@H](C)N(O)[C@H]12)C(C)C ZINC000137065335 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000137070056 KF Annotated Anodyne C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)CCC)CC(=O)[C@H](C)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000137077370 KF Annotated Anodyne COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCC[N+]2([O-])CCc2cc4c(cc2[C@H]13)OCO4 ZINC000137116792 KF Annotated Bother C=CCN1C(=O)/C(=C/c2ccc(C)cc2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000137137911 KF Annotated Anodyne C=C1[C@@H]2O[C@@]3([C@@H](OC(C)=O)[C@H]4C(=C)CC[C@H](OC(C)=O)[C@]4(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl ZINC000137164302 KF Annotated Mild CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@H]5CO[C@]6(C)O[C@H](O)/C(=C/C[C@@H]43)[C@H]56)C2)O[C@H](C)[C@H]1O ZINC000137179034 KF Annotated Anodyne CC(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@@H](C)[C@H]3O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1OC(=O)C(C)C)C2(C)C ZINC000137197927 KF Annotated Anodyne CCCCCCCCCCC[C@H](CC(=O)NC1=CC(=O)[C@@H]2CCCN2C(=O)O1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000137252790 KF Annotated Mild CCC[C@H](O)CC[C@@H](C)[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@]2(C)CSC(=N2)[C@H](C)NC(=O)C1(C)C ZINC000137274620 KF Annotated Anodyne CO[C@@H]1COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)C/C=C\[C@H]1C ZINC000137284370 KF Annotated Anodyne CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C\[C@H]1C ZINC000137284424 KF Annotated Anodyne CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@@H]3CC[C@@H]12 ZINC000137284958 KF Annotated Reactive COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(c5ccc(F)cc5F)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000137286808 KF Annotated Reactive CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C ZINC000137288835 KF Annotated Anodyne CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C ZINC000137288894 KF Annotated Anodyne CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C ZINC000137288992 KF Annotated Anodyne CO[C@@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)[C@@H](C)NC(=O)C/C=C\[C@H]1C ZINC000137289045 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](C)COC(=O)C/C=C/[C@@H]2C)cc1 ZINC000137292762 KF Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)[C@H]4OC(=O)/C=C\C=C/[C@@H]5O[C@H](C/C(C)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)O[C@H]5C ZINC000137323515 KF Annotated Anodyne CCC[C@@H](CC[C@@H](C)[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CCO)N(C)C(=O)[C@]2(C)CSC(=N2)[C@H](C)NC(=O)C1(C)C)OC ZINC000137476517 KF Annotated Anodyne CC[C@@H]1CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O[C@H]4C[C@@H](NC(C)=O)[C@@H](O)[C@H](C)O4)c2C3=O)C1 ZINC000137659693 KF Annotated Clean C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@@H](C/C=C/C=C/C=C/C(=O)O)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000137790855 KF Annotated Mild CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 ZINC000137892387 KF Annotated Mild C/C=C(\C)C(=O)O[C@@H]1C[C@H](O)[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@@H]12 ZINC000137904984 KF Annotated Anodyne CCCCCCCC[C@@H](OC(C)=O)C(=O)O[C@H]1CC(C)(C)[C@@H]2CC=C(C=O)[C@@H]3[C@@H](O)OC(=O)[C@@]32[C@H]1O ZINC000137911410 KF Annotated Reactive CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC[C@@H](O)[C@@H](O)CO)O[C@H](COC(C)=O)[C@H]1O ZINC000137951409 KF Annotated Mild CC[C@H](C)[C@H](COC(=O)C(C)(C)C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000137961343 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@](C)(O)[C@](C)([C@H](CC2=CC(=O)OC2)OC(C)=O)[C@H]2CCC[C@]3(CO3)[C@]12COC(C)=O ZINC000138010570 KF Annotated Anodyne CC1=C[C@@H]([C@@H](O)[C@@H](C)[C@H]2C[C@@H]3O[C@@]34[C@@H]3CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@@]3(O)CC[C@]24C)OC1=O ZINC000138107214 KF Annotated Anodyne C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@](O)([C@@H](O)[C@@]132)C4(C)C ZINC000138131029 KF Annotated Mild COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 ZINC000138193470 KF Annotated Anodyne CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](OS(=O)(=O)O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000138200597 KF Annotated Anodyne C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000138314370 KF Annotated Anodyne C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](CC(=O)CCC/C=C/C=C/C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000138337820 KF Annotated Mild COc1ccc(CCCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 ZINC000138528179 KF Annotated Anodyne CCn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(C(=O)N4CCOCC4)CC3)cc2)CC1 ZINC000138537356 KF Annotated Anodyne C=C1CC[C@@H](OC(C)=O)[C@@H]2[C@@]3(C)[C@@H](OC(C)=O)C[C@@]4(COC(=O)C4)O[C@@]3(C)[C@@H](OC(=O)C=C(C)C)[C@H](O)[C@@]12C ZINC000138562618 KF Annotated Mild C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3C[C@@]4(C)O[C@H]4[C@@H](O)O3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 ZINC000138592999 KF Annotated Mild C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000138679755 KF Annotated Mild CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)C(N5CC5)=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000138712629 KF Annotated Mild C=C1C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@@H](C)C(=O)O[C@@H](C)C[C@@H](C)C1=O ZINC000138805489 KF Annotated Mild CCCCOP(=O)(N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCCCC ZINC000138814676 KF Annotated Anodyne CCCCOP(=O)(N[C@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCCCC ZINC000138814814 KF Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](O)C(=O)C(C)(C)/C=C/[C@@H](C)[C@@H](O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000138822690 KF Annotated Mild C=C1C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccc(O)c(Br)c2)C(=O)N[C@@H](C)C(=O)O[C@@H](C)C[C@@H](C)C1=O ZINC000138879223 KF Annotated Mild C[C@H](N)[C@H](O)CCCCCCCCCCCCCCC(=O)CCCCCCC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](N)CO ZINC000138916194 KF Annotated Anodyne COc1cc2c(c(OC)c1[C@H]1OC[C@]3(OC(C)=O)[C@H](c4c(OC)cc5c(c4OC)OCO5)OC[C@H]13)OCO2 ZINC000138933993 KF Annotated Anodyne COC(=O)C[C@H]1C(C)(C)O[C@@]23OCC4=C5[C@H](O)C[C@@H](c6ccoc6)[C@]5(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4[C@@]12CCC3=O ZINC000138946982 KF Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C\C(C)(C)C(=O)C[C@H]1OC(C)=O ZINC000138972698 KF Annotated Mild Cc1cc(=O)c2c(o1)-c1c(c3c(c(O)c1C(=O)O)O[C@@]1(C)Cc4oc5cc(O)c(O)c(C(=O)O)c5c(=O)c4[C@@H]3O1)OC2 ZINC000138984732 KF Annotated Clean COc1ccc(/C=C/C(=O)O[C@H]2C[C@@]34CCN[C@@]35C[C@@H](O[C@@]5(OC)[C@@H]2OC)c2ccc(OC)c(O)c24)cc1O ZINC000139135933 KF Annotated Anodyne C[C@@H]1[C@@H]([C@@H]2C[C@@H](C)C(=O)O2)O[C@@]2(C)CC[C@@]34OC(=C[C@@H]12)C(=O)[C@@H]3CC[C@H]1C(C)(C)O[C@@H]2CC(=O)O[C@]12[C@H]4O ZINC000139137694 KF Annotated Mild COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc23)CN1C/C=C\[C@@H](N)CS ZINC000139287415 KF Annotated Mild COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc23)CN1C/C=C/[C@@H](N)CS ZINC000139287532 KF Annotated Mild COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3c2CCCC3)CN1C/C=C\[C@@H](N)CS ZINC000139288556 KF Annotated Mild COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3c2CCCC3)CN1C/C=C/[C@@H](N)CS ZINC000139288668 KF Annotated Mild CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc23)CN1C/C=C\[C@@H](N)CS)C(=O)O ZINC000139290519 KF Annotated Mild CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc23)CN1C/C=C/[C@@H](N)CS)C(=O)O ZINC000139290634 KF Annotated Mild C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(=O)C(C)C)C[C@@H](OC(C)=O)/C(C)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000139338003 KF Annotated Mild C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000139339643 KF Annotated Mild C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000139339762 KF Annotated Mild COc1cc(OC(C)=O)c2c(c1)[C@H]1O[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)CCC[C@H](C)OC2=O ZINC000139363330 KF Annotated Anodyne C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4c5c(O)c(OC)c(C)c(O)c5C(=O)[C@@H]([C@H](CC(C)=O)N31)N4C)C(=O)C(C)=C(OC)C2=O ZINC000139471978 KF Annotated Mild CC(C)C#Cc1ccc(C(=O)NS(=O)(=O)c2ccccc2S(N)(=O)=O)cc1OCCC(F)(F)F ZINC000139520653 KF Annotated Mild C/C=C(\C)[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1[nH]c(OC)c(OC)c(=O)c1C ZINC000139584906 KF Annotated Anodyne CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC3=NCCCNC3=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000139605907 KF Annotated Mild C[C@@H]1[C@@H](O)[C@H](OC(=O)/C=C\c2ccccc2)[C@]2(C)[C@H](C(=O)CC[C@]23CO3)[C@@]1(C)[C@@H]1C[C@@]2(O)CCO[C@H]2O1 ZINC000139610269 KF Annotated Anodyne NC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1 ZINC000139717526 KF Annotated Anodyne COc1cc(C(C)C)c(Oc2cnc(NC(=O)CN3CCN(C)CC3)nc2N)cc1I ZINC000139751935 KF Annotated Anodyne CO/N=C\C=C\C(=O)N/C=C/C[C@@H]1CC(=O)O[C@H](C)/C=C/[C@H](O)/C(C)=C\Cc2cccc(O)c2C(=O)O1 ZINC000139799947 KF Annotated Mild in-vivo CO/N=C\C=C\C(=O)N/C=C/C[C@@H]1CC(=O)O[C@@H](C)/C=C/[C@H](O)/C(C)=C\Cc2cccc(O)c2C(=O)O1 ZINC000139800079 KF Annotated Mild in-vivo COc1cc(C(C)C)c(Oc2cnc(NC(=O)CN3CCC(N)CC3)nc2N)cc1I ZINC000139800188 KF Annotated Anodyne CO/N=C\C=C\C(=O)N/C=C/C[C@@H]1CC(=O)O[C@H](C)/C=C/[C@@H](O)/C(C)=C\Cc2cccc(O)c2C(=O)O1 ZINC000139800212 KF Annotated Mild in-vivo COCCNCC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1 ZINC000139800349 KF Annotated Anodyne CO/N=C\C=C\C(=O)N/C=C/C[C@@H]1CC(=O)O[C@@H](C)/C=C/[C@@H](O)/C(C)=C\Cc2cccc(O)c2C(=O)O1 ZINC000139800393 KF Annotated Mild in-vivo COc1cc(C(C)C)c(Oc2cnc(NC(=O)CN3CCOCC3)nc2N)cc1I ZINC000139800656 KF Annotated Anodyne CC(C)[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C/[C@@H]1C ZINC000014088753 KF Annotated Anodyne in-vitro C[C@@]12Cc3cc4c(c(O)c3C(=O)N1[C@@H](C(=O)O)CO2)-c1c(cc2c(c1O)C(=O)c1cccc(O)c1C2=O)CC4 ZINC000014096410 KF Annotated Clean COC1=CC(=O)c2c(cc(CO[P@](N)(=O)N(CCBr)CCBr)n2C)C1=O ZINC000014139992 KF Annotated Reactive O=C(OCOP(=O)(CCN1CCCNc2c1c(=O)c2=O)OCOC(=O)c1ccccc1)c1ccccc1 ZINC000014210436 KF Annotated Anodyne CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 ZINC000014210918 KF Annotated Anodyne CC(C)[C@@H]1C[C@@H](O)O[C@H]([C@@H](C)[C@H]2CC(=O)[C@@H]3[C@H]4[C@H](CC[C@]23C)[C@@]2(C)CC[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)[C@@H]4O)C1 ZINC000014279292 KF Annotated Anodyne CC(C)[C@H]1C[C@@H]([C@@H](C)[C@H]2CC(=O)[C@@H]3[C@H]4[C@H](CC[C@]23C)[C@@]2(C)CC[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)[C@@H]4O)O[C@@H](O)C1 ZINC000014279295 KF Annotated Anodyne COC(=O)c1[nH]c2c(c1C(=O)OC)[C@]13C[C@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000014286053 KF Annotated Mild CCCCS(=O)(=O)N[C@@H](CC#Cc1ccc2c(c1)c(=O)n(CCC1CCNCC1)c(=O)n2Cc1ccccc1)C(=O)O ZINC000014286135 KF Annotated Mild CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C[C@@H]1CCC[C@@H]2CCCC[C@@H]21)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000014286877 KF Annotated Anodyne CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C[C@H]1CCC[C@@H]2CCCC[C@@H]21)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000014286880 KF Annotated Anodyne CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C[C@@H]1CCC[C@H]2CCCC[C@H]12)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000014286883 KF Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1ccc3c(c1C2=O)O[C@@]12O[C@@H](C)[C@@]4(O)[C@@]31C(=C(O)C[C@@]4(C)O)C(=O)c1c(O)cccc12 ZINC000014299522 KF Annotated Mild COc1cc(O)c2c(c1)[C@@H]([C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(=O)C=C(C)C)[C@@H]1O)c1cc(C)cc(O)c1C2=O ZINC000014417601 KF Annotated Anodyne NCCS[C@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 ZINC000014419601 KF Annotated Clean in-man COC(=O)[C@]12c3cc(O)cc(O)c3[C@](c3ccc(O)cc3)(C(=O)c3cc(O)cc(O)c31)C21C=CC(=O)C=C1 ZINC000014441265 KF Annotated Mild C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@@H]1C[C@@H]2O[C@]2(C)[C@H](OC(C)=O)[C@@H]1OC(=O)/C(C)=C\C ZINC000140023468 KF Annotated Mild CC(=O)O[C@H]1[C@@H](O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]34OC[C@@H](O3)C(C(C)=O)=C[C@@H]4[C@@]2(C)[C@H]1OC(=O)c1ccccc1 ZINC000140061276 KF Annotated Mild CC1=C/C(=C/[C@@H](C)C(=O)[C@]2(C)CC(=O)O[C@@H]3[C@H]4CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@@]4(O)C[C@@H]32)OC1=O ZINC000140070727 KF Annotated Anodyne CC1=C/C(=C/[C@H](C)C(=O)[C@]2(C)CC(=O)O[C@@H]3[C@H]4CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@@]4(O)C[C@@H]32)OC1=O ZINC000140087821 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(CO)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12 ZINC000140191510 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](O)CC[C@]21CO1)C1=CC(=O)OC1 ZINC000140191984 KF Annotated Anodyne C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)CCC)CC(=O)[C@H](C)[C@@H]2[C@H](OC(C)=O)[C@@]2(O)[C@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000140233915 KF Annotated Anodyne C=C1/C=C\[C@@H](OC(=O)CCC)[C@]2(C)[C@H]([C@@H](C)[C@H](OC(C)=O)[C@@H]3O[C@@H]32)[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000140262032 KF Annotated Anodyne C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@@H](c3ccoc3)CC(=O)[C@]12O ZINC000140311270 KF Annotated Mild CCO[C@@H]1C[C@@H]2C[C@@H]([C@@]3(C)[C@H](C)C[C@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H]3C[C@H](O)[C@H](OC(=O)C(C)C)[C@]43CO3)O[C@@H]2O1 ZINC000140394551 KF Annotated Anodyne CCO[C@H]1C[C@@H]2C[C@@H]([C@@]3(C)[C@H](C)C[C@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H]3C[C@H](O)[C@H](OC(=O)C(C)C)[C@]43CO3)O[C@@H]2O1 ZINC000140394726 KF Annotated Anodyne C=CC1=C(C)C(=O)N[C@]1(O)Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C/C3=C2/N[C@H](C(=O)O)[C@@H](C)[C@@H]2CCC(=O)O)c(CC)c1CO ZINC000140395809 KF Annotated Anodyne C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)CCC)C[C@@H](O)[C@H](C)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000140401066 KF Annotated Anodyne C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@H](C)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000140402023 KF Annotated Anodyne C=C([C@@H]1C[C@@H]2O[C@]2(C)[C@H](OC(=O)/C(C)=C\C)[C@@H]1OC(C)=O)[C@H](O)C[C@@H](OC(=O)/C(C)=C\C)C(C)(C)O ZINC000140421825 KF Annotated Mild C[C@@H]1[C@@H](O)[C@H](OC(=O)/C=C/c2ccccc2)[C@]2(C)[C@H](C(=O)CC[C@]23CO3)[C@@]1(C)[C@@H]1C[C@@]2(O)CCO[C@H]2O1 ZINC000140440692 KF Annotated Anodyne COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1OC[C@H](OC(=O)CN)C1CC1 ZINC000140513322 KF Annotated Anodyne CCS(=O)(=O)C[C@@H](O)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC ZINC000140514071 KF Annotated Anodyne COc1cc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)ccc1OCC1(OC(=O)CN)CC(F)(F)C1 ZINC000140525913 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CC[C@@H](O)[C@]21CO1)C1=CC(=O)OC1 ZINC000140561548 KF Annotated Anodyne CC(=O)c1c(C)c(C(=O)[C@H]2COc3cc(O)c(O)c(C(=O)O)c3C2=O)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12 ZINC000140572619 KF Annotated Clean CCCC(=O)O[C@@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@]3(C)O[C@@H]3C[C@H](OC(C)=O)[C@@]21C ZINC000140600245 KF Annotated Anodyne COc1cc(O)c2c(c1)[C@H]([C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(=O)C=C(C)C)[C@@H]1O)c1cc(C)cc(O)c1C2=O ZINC000140762176 KF Annotated Anodyne CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1C[C@@H](O)[C@H](OC(=O)C(C)C)[C@]21CO1 ZINC000140904213 KF Annotated Anodyne CC(C)CC(=O)c1c(O)cc(O)c(C[C@@]23Oc4c(C(=O)CC(C)C)c(O)cc(O)c4[C@@H]2[C@H](O)[C@@H](CO)O3)c1O ZINC000140911113 KF Annotated Anodyne C[C@](O)(CC(=O)O)CC(=O)O[C@H](CCNC(=O)/C=C/c1ccccc1)CNC(=O)/C=C/c1ccccc1 ZINC000140935095 KF Annotated Anodyne CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@]1(O)CCl ZINC000140962230 KF Annotated Reactive C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H](OC(C)=O)[C@@]13O[C@H](C(=C)[C@H](Cl)[C@@H]1OC(=O)[C@@H]3C)[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000140991475 KF Annotated Mild COc1cc(=O)c2c(O)c(O)c(OC)c([C@@H](C(C)=O)[C@@H](C(C)=O)c3c(OC)c(O)c(O)c4c(=O)cc(OC)oc34)c2o1 ZINC000141007470 KF Annotated Clean CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccccn2)CC1 ZINC000141065012 KF Annotated Anodyne CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc(O)c(O)c2)CC1 ZINC000141112144 KF Annotated Anodyne CC(C)[C@H]1CN(CCN2CCOCC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 ZINC000141222499 KF Annotated Anodyne C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)CCC(=C)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000141248086 KF Annotated Reactive C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)C[C@H]3O[C@]132 ZINC000141394867 KF Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C(=O)O)C[C@H]3O[C@]132 ZINC000141514276 KF Annotated Mild CC(C)(C)CCN1C(=O)/C(=C2/NS(=O)(=O)c3c(OCc4ncon4)cccc32)C(=O)[C@@H]1C(C)(C)C ZINC000141542937 KF Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)CC(C)C ZINC000141751603 KF Annotated Mild CN1C(=N)N(C)[C@]2(C1=O)c1[nH]c3cc(Br)ccc3c1C[C@@]1(N=C(N)N(C)C1=O)[C@H]2c1c[nH]c2ccccc12 ZINC000141752450 KF Annotated Anodyne C[C@@H]1C(=O)NC(=O)[C@H]1C(=O)[C@@H](NC(=O)C[C@H](NC(=O)/C=C/c1ccc(C#N)cc1)c1ccccc1)C1CCCC1 ZINC000141901392 KF Annotated Anodyne in-vivo Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)C(C)C)CC1=O ZINC000141904120 KF Annotated Anodyne Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)C(C)C)CC1=O ZINC000141904337 KF Annotated Anodyne CS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cn3)n2)CC1 ZINC000142358264 KF Annotated Anodyne COc1ccc([C@@H](O)C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(C)(=O)=O)c(C)s2)c(F)c1 ZINC000142704903 KF Annotated Anodyne COC1COC2(CN(c3ncc(C(=O)O)s3)CC[C@H]2NC(=O)c2[nH]c(C)c(Cl)c2Cl)OC1 ZINC000142776096 KF Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)c2nc(oc2C)[C@H](C)NC(=O)c2csc(n2)[C@H](C[C@H]2C(=O)NC(=O)N2C)NC(=O)c2csc1n2 ZINC000142956781 KF Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)c2nc(oc2C)[C@H](C)NC(=O)c2csc(n2)[C@@H](C[C@H]2C(=O)NC(=O)N2C)NC(=O)c2csc1n2 ZINC000142957220 KF Annotated Anodyne Cn1cc(-c2n[nH]c(=O)o2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000143204817 KF Annotated Anodyne in-vivo C[C@H]1COCCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21 ZINC000143238223 KF Annotated Anodyne CN(C)c1ncc([C@H]2CC[C@@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1 ZINC000143357949 KF Annotated Anodyne CC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5cnccn5)n4)c3CO)ncc2c1 ZINC000143362932 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H](C)C#CC2=C(C)C[C@@H](OC(C)=O)CC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000143500528 KF Annotated Mild CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN([C@H](CO)c2ccc(Cl)cc2)CC1 ZINC000143510166 KF Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@H](C(=C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000143510842 KF Annotated Reactive CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000143529970 KF Annotated Mild CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]2[C@H](O)[C@H](C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000143543920 KF Annotated Anodyne CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5ccc([C@@H](O)CO)nc54)c3CO)ncc2c1 ZINC000143546845 KF Annotated Anodyne CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5ccc([C@H](O)CO)nc54)c3CO)ncc2c1 ZINC000143547062 KF Annotated Anodyne CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5ccc(N6CCS(=O)(=O)CC6)nc54)c3CO)ncc2c1 ZINC000143574832 KF Annotated Anodyne CN1CCn2nc(Nc3nn(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cc3C(N)=O)cc2C1 ZINC000143576006 KF Annotated Anodyne C=C1/C=C/[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)CCC(=C)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000143741238 KF Annotated Reactive CC(=O)O[C@H]1CC[C@@]2(CO2)[C@@H]2[C@H](OC(=O)CC(C)C)[C@@]3(O)[C@H](/C=C(/C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C ZINC000143756704 KF Annotated Anodyne CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(CC(C)C)c2cc(OCCCO)c(C(C)C)cn2)[C@@H]1O ZINC000143794216 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1 ZINC000143810423 KF Annotated Anodyne OCC1(CO)CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(CO)(CO)CN7)cc6[nH]5)cc4)[nH]c3c2)NC1 ZINC000143825871 KF Annotated Anodyne O=C1NCc2cc(-c3[nH]ncc3CN3CCN(c4ccc(C(F)(F)F)cn4)C[C@H]3C(=O)O)ccc2O1 ZINC000143831512 KF Annotated Anodyne NC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Br)c2F)c2ccccc12 ZINC000143881244 KF Annotated Anodyne CO[C@@H]1[C@@H](F)CN(C(=O)Cn2cc(C(C)=O)c3ccncc32)[C@@H]1C(=O)NCc1cccc(Cl)c1F ZINC000143898550 KF Annotated Anodyne NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@@H](CO)c2cc(Cl)cc(Cl)c2)c2ccccc21 ZINC000143903622 KF Annotated Anodyne NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@H](CO)c2cc(Cl)cc(Cl)c2)c2ccccc21 ZINC000143903824 KF Annotated Anodyne NC(=O)c1ccc(-c2cc3sc([C@@H](C(=O)N[C@@H]4CCNC4=O)S(=O)(=O)Cc4ccccc4)nc3cc2F)cc1 ZINC000143918039 KF Annotated Anodyne NC(=O)c1ccc(-c2cc3sc([C@H](C(=O)N[C@@H]4CCNC4=O)S(=O)(=O)Cc4ccccc4)nc3cc2F)cc1 ZINC000143918223 KF Annotated Anodyne Cc1nnc(CNC(=O)[C@@H](c2nc3cc(C)c(-c4ccc(C(=O)N5CCOCC5)cc4)cc3s2)S(C)(=O)=O)o1 ZINC000143929488 KF Annotated Anodyne Cc1nnc(CNC(=O)[C@H](c2nc3cc(C)c(-c4ccc(C(=O)N5CCOCC5)cc4)cc3s2)S(C)(=O)=O)o1 ZINC000143929699 KF Annotated Anodyne CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCc3nnn[nH]3)ccc12 ZINC000143947737 KF Annotated Anodyne COCc1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)cc1 ZINC000143957332 KF Annotated Anodyne COCc1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)cc1 ZINC000143957496 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000143973139 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000143973324 KF Annotated Anodyne NS(=O)(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4cccc(S(N)(=O)=O)c4)N=C3C(F)(F)F)o2)cc1 ZINC000143991100 KF Annotated Clean C[C@@H](O)[C@H]1/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@H]4C[C@]4(C)CCO1)[C@]2(C)[C@]31CO1 ZINC000144014565 KF Annotated Anodyne CC(=O)Nc1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)cc1 ZINC000144015312 KF Annotated Anodyne CC(=O)Nc1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)cc1 ZINC000144015523 KF Annotated Anodyne C/C1=C/C(=O)OC[C@]23CC[C@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/[C@H]4O[C@H](C1)O[C@@H]4C)[C@@]3(C)[C@]21CO1 ZINC000144020124 KF Annotated Anodyne CC(C)Oc1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1Cl ZINC000144022519 KF Annotated Anodyne CC(C)Oc1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1Cl ZINC000144022649 KF Annotated Anodyne COCCNC(=O)c1ccc(-c2cc3sc([C@@H](C(=O)NCc4nnc(C)o4)S(=O)(=O)CCOC)nc3cc2F)cc1 ZINC000144023983 KF Annotated Anodyne COCCNC(=O)c1ccc(-c2cc3sc([C@H](C(=O)NCc4nnc(C)o4)S(=O)(=O)CCOC)nc3cc2F)cc1 ZINC000144024139 KF Annotated Anodyne Cc1nnc(CNC(=O)[C@@H](c2nc3cc(C)c(-c4ccc(N5CCNCC5)cc4)cc3s2)S(C)(=O)=O)o1 ZINC000144105520 KF Annotated Anodyne Cc1nnc(CNC(=O)[C@H](c2nc3cc(C)c(-c4ccc(N5CCNCC5)cc4)cc3s2)S(C)(=O)=O)o1 ZINC000144105738 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)Cc1ccccc1 ZINC000144110668 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)Cc1ccccc1 ZINC000144110898 KF Annotated Anodyne Cc1cc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc2cc1-c1ccc(F)nc1 ZINC000144122899 KF Annotated Anodyne Cc1cc2nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc2cc1-c1ccc(F)nc1 ZINC000144123103 KF Annotated Anodyne CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCN(C(=O)[C@H](CO)NC)CC3)o2)cc1 ZINC000144134862 KF Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCc1csc(N)n1)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000144145831 KF Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCc1csc(N)n1)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000144146064 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)O)cc3)cc2s1)S(=O)(=O)Cc1ccccc1 ZINC000144185609 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)O)cc3)cc2s1)S(=O)(=O)Cc1ccccc1 ZINC000144185811 KF Annotated Anodyne C=C1C[C@H]2O[C@H]2[C@@](C)(OC(C)=O)CC[C@@H]2C([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC3(C)C)=CO[C@H](OC(C)=O)[C@@H]12 ZINC000144489185 KF Annotated Mild N#Cc1cccc(CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c2nc3ccc(-c4ccccc4)cc3s2)c1 ZINC000144674839 KF Annotated Anodyne N#Cc1cccc(CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c2nc3ccc(-c4ccccc4)cc3s2)c1 ZINC000144675017 KF Annotated Anodyne CC[C@H](C)[C@H]1OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)C(C)(C)C(=O)[C@@H](CC(C)C)OC1=O ZINC000144715126 KF Annotated Anodyne CN(C)CCCOc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000144968241 KF Annotated Mild CN1CCC[C@@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)C1 ZINC000144970772 KF Annotated Mild N[C@@H]1CC[C@@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000144971171 KF Annotated Mild N[C@H]1CC[C@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)C1 ZINC000144971513 KF Annotated Mild N[C@@H]1CC[C@@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)C1 ZINC000144971730 KF Annotated Mild N[C@H]1CC[C@@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)C1 ZINC000144971946 KF Annotated Mild CN(C)C[C@@H](O)COc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000144974921 KF Annotated Mild CN1CC[C@@H](Oc2ccnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1 ZINC000144975161 KF Annotated Mild CN1CCC[C@H](NC(=O)c2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)C1 ZINC000144983729 KF Annotated Mild CC[C@H]1/C=C/[C@H](O)[C@H](C)OC(=O)[C@@]2(C)C=CC(=O)NC3=C2C(=O)c2c(cc(C)c(O)c2C(=O)CC1)C3=O ZINC000014513628 KF Annotated Mild in-vitro CC[C@@H]1/C=C/[C@H](O)[C@H](C)OC(=O)[C@@]2(C)C=CC(=O)NC3=C2C(=O)c2c(cc(C)c(O)c2C(=O)CC1)C3=O ZINC000014513631 KF Annotated Mild in-vitro CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)[C@H](C)N[C@H]12)C(C)C ZINC000014615597 KF Annotated Anodyne CSCC[C@@H]1NC(=O)c2csc(n2)CNC(=O)c2nc(oc2C)[C@H](C)NC(=O)c2csc1n2 ZINC000014615673 KF Annotated Anodyne in-vitro CSCC[C@H]1NC(=O)c2csc(n2)CNC(=O)c2nc(oc2C)[C@H](C)NC(=O)c2csc1n2 ZINC000014615674 KF Annotated Anodyne in-vitro CC(=O)Oc1ccc(C[C@H](OC(C)=O)C(=O)c2c(OC(C)=O)cc(OC(C)=O)cc2OC(C)=O)cc1 ZINC000014615715 KF Annotated Anodyne C=CCCCCCCCCCC[C@@]1(O)[C@H](SCCN=C(N)N)CC2=[N+]1CCCN2CCCCN=C(N)N ZINC000014652854 KF Annotated Mild CC(=O)Oc1ccc2cc1[C@@H](Cc1ccc(O)cc1)C(=O)N1CCCCNCCCN[C@@H]2CC(=O)NCCC1 ZINC000014692666 KF Annotated Anodyne CC(=O)O[C@@H](C)c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12 ZINC000014824127 KF Annotated Anodyne Cc1oc2nc1C(=O)N[C@H]([C@@H](C)O)c1nc(cs1)C(=O)N[C@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C ZINC000014827956 KF Annotated Anodyne in-vitro COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@@H](O)[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000014858247 KF Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@@H](O)[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000014858248 KF Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@@H](O)[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000014858249 KF Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@@H](O)[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000014858250 KF Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](O)[C@@]34O[C@@](OC)(C[C@@H](OC(C)=O)[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000014858251 KF Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](O)[C@@]34O[C@@](OC)(C[C@@H](OC(C)=O)[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000014858252 KF Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@@]34O[C@@](OC)(C[C@@H](OC(C)=O)[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000014858253 KF Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@@]34O[C@@](OC)(C[C@@H](OC(C)=O)[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000014858254 KF Annotated Anodyne in-man CC(=O)O[C@@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)c1c(O)c3c4c(c(O)cc(C)c4c12)C(=O)OC3 ZINC000014858677 KF Annotated Anodyne CN(CCCC1CCCCC1)C(=O)[C@@H](CCC(=O)O)NC(=O)N(CC(=O)O)Cc1ccc(OP(=O)(O)O)cc1 ZINC000014880064 KF Annotated Anodyne in-vivo CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)O)NC(=O)N(CC(=O)O)Cc1ccc(OP(=O)(O)O)cc1 ZINC000014880066 KF Annotated Anodyne in-vitro CN(C)CCc1cn([C@H](c2ccc(O)c(O)c2)[C@@H]2Oc3ccc(/C=C/OS(=O)(=O)O)cc3O2)cn1 ZINC000014884746 KF Annotated Clean CN(C)CCc1cn([C@@H](c2ccc(O)c(O)c2)[C@@H]2Oc3ccc(/C=C/OS(=O)(=O)O)cc3O2)cn1 ZINC000014884748 KF Annotated Clean CN(C)CCc1cn([C@H](c2ccc(O)c(O)c2)[C@H]2Oc3ccc(/C=C/OS(=O)(=O)O)cc3O2)cn1 ZINC000014884750 KF Annotated Clean CN(C)CCc1cn([C@@H](c2ccc(O)c(O)c2)[C@H]2Oc3ccc(/C=C/OS(=O)(=O)O)cc3O2)cn1 ZINC000014884752 KF Annotated Clean CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1 ZINC000014942843 KF Annotated Anodyne CC(C)(C)NC(=O)[C@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1 ZINC000014942844 KF Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)C1 ZINC000014942845 KF Annotated Anodyne CC(C)(C)NC(=O)[C@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)C1 ZINC000014942846 KF Annotated Anodyne C[C@@H]1[C@@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942849 KF Annotated Anodyne C[C@@H]1[C@@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942850 KF Annotated Anodyne C[C@H]1[C@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942851 KF Annotated Anodyne C[C@H]1[C@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942852 KF Annotated Anodyne C[C@H]1[C@@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942853 KF Annotated Anodyne C[C@H]1[C@@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942854 KF Annotated Anodyne C[C@@H]1[C@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942855 KF Annotated Anodyne C[C@@H]1[C@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942856 KF Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000014943150 KF Annotated Anodyne O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)NCCN4CCCC4)s3)n[nH]c1-2)NN1CCOCC1 ZINC000014945257 KF Annotated Anodyne O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)NCCN4CCCCC4)s3)n[nH]c1-2)NN1CCOCC1 ZINC000014945260 KF Annotated Anodyne CN(C)[C@@H]1CCCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)s2)C1 ZINC000014945265 KF Annotated Anodyne CN(C)[C@H]1CCCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)s2)C1 ZINC000014945267 KF Annotated Anodyne CN(C)C1CCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)s2)CC1 ZINC000014945270 KF Annotated Anodyne CCN1CCCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)s2)CC1 ZINC000014945281 KF Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(O)cc1)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000014946340 KF Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)OCO2)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000014946341 KF Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)OCCO2)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000014946342 KF Annotated Anodyne Nc1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)OC2CCCCC2)c1 ZINC000014946344 KF Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CC=CC[C@@]12C(=O)Nc1ccccc12)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000014946420 KF Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CC=CC[C@]12C(=O)Nc1ccccc12)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000014946421 KF Annotated Anodyne CC(=O)OCCN1C(=O)c2c(-c3ccc(F)c(Cl)c3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O ZINC000014947192 KF Annotated Anodyne C[C@@H](C(=O)N(CCC#N)CC1CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014949960 KF Annotated Mild CC(C)N(CCN1CCCCC1)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950076 KF Annotated Anodyne COC(=O)c1nn(-c2ccc(OC)cc2)c2c(=O)n(-c3ccc(-c4ccccc4S(N)(=O)=O)cc3)cnc12 ZINC000014950479 KF Annotated Anodyne Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(C#N)cc2)c1 ZINC000014952294 KF Annotated Mild C=C(Br)CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000014952299 KF Annotated Mild C=C(Br)CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000014952304 KF Annotated Mild N[C@H]1CN(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F ZINC000014958749 KF Annotated Anodyne O=C(NCCCN1CCOCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 ZINC000014964713 KF Annotated Anodyne COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1 ZINC000014966580 KF Annotated Anodyne COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(c4ccccc4CN(C)C)CC2)CC3)cc1 ZINC000014969573 KF Annotated Anodyne COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(c4ccccc4CN4CCC[C@@H]4O)CC2)CC3)cc1 ZINC000014969585 KF Annotated Anodyne CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccnc4ccc(F)cc34)sc21 ZINC000014977608 KF Annotated Anodyne CCCC(=O)O[C@H]1CC/C(C)=C\[C@H]2O[C@]2([C@@H](C)C(=O)OC)C(=O)[C@H]2[C@H](C)[C@H](O)C[C@H](OC(C)=O)[C@]12C ZINC000145442909 KF Annotated Anodyne NC(=O)c1ccc(-c2cc3sc([C@@H](C(=O)N[C@H]4CCNC4=O)S(=O)(=O)Cc4ccccc4)nc3cc2F)cc1 ZINC000145455065 KF Annotated Anodyne NC(=O)c1ccc(-c2cc3sc([C@H](C(=O)N[C@H]4CCNC4=O)S(=O)(=O)Cc4ccccc4)nc3cc2F)cc1 ZINC000145455242 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2cc(F)c(-c3ccccc3)cc2s1)S(=O)(=O)CCNCc1ccccc1 ZINC000145478438 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2cc(F)c(-c3ccccc3)cc2s1)S(=O)(=O)CCNCc1ccccc1 ZINC000145478635 KF Annotated Anodyne COC(=O)CCS(=O)(=O)[C@@H](C(=O)NCc1nnc(C)o1)c1nc2ccc(-c3ccccc3)cc2s1 ZINC000145489370 KF Annotated Anodyne COC(=O)CCS(=O)(=O)[C@H](C(=O)NCc1nnc(C)o1)c1nc2ccc(-c3ccccc3)cc2s1 ZINC000145489566 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(CCO)cc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000145499426 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(CCO)cc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000145499627 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(CO)cc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000145500211 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(CO)cc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000145500417 KF Annotated Anodyne COCCNC(=O)c1ccc(-c2cc3sc([C@@H](C(=O)NCc4nnc(C)o4)S(C)(=O)=O)nc3cc2F)cc1 ZINC000145505457 KF Annotated Anodyne COCCNC(=O)c1ccc(-c2cc3sc([C@H](C(=O)NCc4nnc(C)o4)S(C)(=O)=O)nc3cc2F)cc1 ZINC000145505675 KF Annotated Anodyne Cc1cc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2cc1-c1ccc(C(=O)OC(C)(C)C)cc1 ZINC000145508645 KF Annotated Anodyne Cc1cc2nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2cc1-c1ccc(C(=O)OC(C)(C)C)cc1 ZINC000145508851 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccccc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000145511962 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccccc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000145512168 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccccc3F)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000145519647 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccccc3F)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000145519842 KF Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@H]5c5ccccc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145726682 KF Annotated Anodyne CCCNC(=O)C[C@@H]1C[C@@]2(CO2)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1 ZINC000145761332 KF Annotated Anodyne Cc1[nH]nc2c1[C@H](C(=O)Nc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2 ZINC000145842165 KF Annotated Anodyne Cc1[nH]nc2c1[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2 ZINC000145842363 KF Annotated Anodyne CC(C)C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O ZINC000145928267 KF Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5c5ccccc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145928762 KF Annotated Anodyne CC(C)C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O ZINC000145945843 KF Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cc2s1 ZINC000146068519 KF Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cc2s1 ZINC000146068699 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2cc(F)c(-c3ccccc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000146075239 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2cc(F)c(-c3ccccc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000146075446 KF Annotated Anodyne C=C1C[C@]23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(=O)c7ccccc7)[C@@H](OC(C)=O)[C@]57[C@@H]([C@H]2[C@@H](O)[C@H]1[C@@H](OC(C)=O)[C@H]37)N4C6 ZINC000146279605 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@@H]3O[C@H]1C[C@H](NCc2ccccc2)[C@H](O)[C@H](C)O1 ZINC000146374472 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@H]1C[C@H](NCc2ccccc2)[C@H](O)[C@H](C)O1 ZINC000146374680 KF Annotated Clean CC[C@@H](C)C(=O)O[C@H]1[C@@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000146410500 KF Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1)C(F)(F)F ZINC000146566076 KF Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=C[C@H](O)[C@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]43)[C@H]56)C2)O[C@H](C)[C@H]1O ZINC000146810997 KF Annotated Anodyne COC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@@H](C(=O)OC)[C@H](c1ccc(O)c(O)c1)O2 ZINC000146823313 KF Annotated Clean C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@@]13[C@@H]2CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]31 ZINC000146832486 KF Annotated Anodyne C=C1/C=C\[C@H](OC(=O)CCC)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000147322322 KF Annotated Anodyne Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(O)C1 ZINC000147480043 KF Annotated Anodyne Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(N)C1 ZINC000147480884 KF Annotated Anodyne CC(C)[C@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(=O)O)c(C(F)(F)F)n1 ZINC000147706564 KF Annotated Anodyne CC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(=O)O)c(C(F)(F)F)n1 ZINC000147716362 KF Annotated Anodyne CC(C)[C@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(=O)N(C)C)c(C(F)(F)F)n1 ZINC000147728636 KF Annotated Anodyne CC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(=O)N(C)C)c(C(F)(F)F)n1 ZINC000147737882 KF Annotated Anodyne COC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F ZINC000147783240 KF Annotated Anodyne COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CN(C)C)n2)c1 ZINC000147968481 KF Annotated Anodyne CN1CCN(c2nc(N)c3ncnc(Nc4ccc(F)c(C(=O)Nc5cc(C(C)(C)C)n[nH]5)c4)c3n2)CC1 ZINC000148053350 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@@H]([C@]13Cc4cc(O)c5c(c4[C@H]1C=C[C@@H](O)[C@H]3O)C(=O)c1cccc(O)c1C5=O)OC2=O ZINC000148164880 KF Annotated Clean CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCN)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148252098 KF Annotated Mild CS(=O)(=O)n1cc2c(n1)CN([C@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)N(Cc3cncc4cccnc34)C1)C2 ZINC000148259142 KF Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CCC(O)(CN(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148382813 KF Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4c(COC)nnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148417132 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(CCN(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C ZINC000148498465 KF Annotated Mild CC(=O)C1=C2c3cc(O)c(O)cc3OC[C@]2(C(=O)/C=C(/C)O)Cc2c1oc1cc(O)c(O)c(C(=O)O)c1c2=O ZINC000148527000 KF Annotated Mild COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CN(C)C)n2)c1 ZINC000148529976 KF Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CCN(CCN(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148535367 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](N4CCOCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148569277 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](N4CCOCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148569509 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148591006 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148591226 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)NC3CC(N4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148693768 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNCCO4)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148694726 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148715189 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(CCCS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148736914 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C ZINC000148749305 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148757419 KF Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCCS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148836949 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148889621 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCn4c(COC)nnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148958516 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN([C@@H](C)CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148987974 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN([C@H](C)CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148988181 KF Annotated Mild CCc1ncnc(N2CCN(C(C)=O)CC2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000149141824 KF Annotated Mild CC(=O)N1CCCN(c2ncnc(C)c2C#Cc2cnc(C)c(NS(=O)(=O)c3ccccc3)c2)CC1 ZINC000149149677 KF Annotated Mild COc1cccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1 ZINC000149286741 KF Annotated Anodyne COc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)nc1 ZINC000149476454 KF Annotated Anodyne COCCc1ccc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)c(CS(C)(=O)=O)n1 ZINC000149479009 KF Annotated Anodyne O=C(NCC#Cc1ccc2ncc3ncn(CCCO)c3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000149577882 KF Annotated Mild O=C(NCC#Cc1ccc2ncc3ncn([C@H]4CCNC4)c3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000149581000 KF Annotated Mild COCCc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C ZINC000149588490 KF Annotated Mild COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4cc(O)c5c(c6c(c(O)cc(c1=O)c26)OCO5)c43 ZINC000001566937 KF Annotated Bother C[n+]1c(-c2ccc(/C=N/NC(=O)C(=O)N/N=C/c3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21 ZINC000001585627 KF Annotated Reactive CC(=O)Oc1c2c(c(O)c3ccccc13)[C@H](n1cnc3c(ncn3[C@@H]3O[C@@H](CO)[C@@H]4OC(C)(C)O[C@@H]43)c1=N)CCC2 ZINC000001629587 KF Annotated Clean C[n+]1c(-c2ccc(/C=N/NC(=O)C(=O)N/N=C/c3ccc(-c4cn5ccsc5[n+]4C)cc3)cc2)cn2ccsc21 ZINC000001636214 KF Annotated Reactive O=C(n1c(=O)n(-c2ccc([N+](=O)[O-])cc2)c(=O)n1C(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl ZINC000001648830 KF Annotated Bother CCNC(=S)NNC(=O)CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 ZINC000001660350 KF Annotated Reactive COc1ccc(/C=C/C(=O)O[C@@H]2C[C@]34CCN[C@@]35C[C@H](O[C@@]5(OC)[C@@H]2OC)c2ccc(OC)c(O)c24)cc1O ZINC000001721675 KF Annotated Anodyne CCN1C(=O)[C@]2(c3ccccc31)[C@@H](C(=O)c1cc3ccccc3o1)C(=O)C(=O)N2CCCN1CCOCC1 ZINC000001817592 KF Annotated Anodyne CCN1C(=O)[C@@]2(c3ccccc31)[C@H](C(=O)c1cc3ccccc3o1)C(=O)C(=O)N2CCCN1CCOCC1 ZINC000001817594 KF Annotated Anodyne CCOC(=O)[C@H](NNS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000001857060 KF Annotated Mild COc1cc2c(cc1[C@@H]1OC[C@@H]3[C@@H](c4c(OC)cc5c(c4OC)OCO5)OC[C@]13OC(C)=O)OCO2 ZINC000015152023 KF Annotated Anodyne O=C1C=CC2=C(c3ccc(NC(=S)NCCOCCOCCOCCOCCOCCOCCC(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3ccc(O)cc3CC2=C1 ZINC000150338793 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)Cc1cccc2ccccc12)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000150339050 KF Annotated Clean in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)Cc1cccc2ccccc12)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000150339052 KF Annotated Clean in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)Cc1cccc2ccccc12)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000150339055 KF Annotated Clean in-man C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@H]4C#C/C=C/3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@H](N(C)C)[C@H](O)[C@@H]3O)c2NC1=O ZINC000150339357 KF Annotated Mild in-vitro C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@H]4C#C/C=C/3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@H](O)[C@@H]3O)c2NC1=O ZINC000150339361 KF Annotated Mild in-vitro C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@H]4C#C/C=C/3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@H](N(C)C)[C@@H](O)[C@@H]3O)c2NC1=O ZINC000150339364 KF Annotated Mild in-vitro C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@H]4C#C/C=C/3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@@H]3O)c2NC1=O ZINC000150339369 KF Annotated Mild in-vitro COC1=CC(=O)c2c(O)c3c(c(C)c2C1=O)C[C@@]1(O)[C@H](O[C@H]2CC[C@H](O[C@H]4C[C@@](C)(O)[C@H](OC(=O)c5c(C)ccc(C)c5O)[C@H](C)O4)[C@@H](C)O2)C(=O)C(C(C)=O)=C(O)[C@@]1(O)C3=O ZINC000150340076 KF Annotated Mild in-vitro CNC(=O)c1c([131I])c(NC(C)=O)c([131I])c(C(=O)O)c1[131I] ZINC000150340710 KF Annotated Anodyne in-man O=C1O[C@@H](c2ccc(O)cc2)[C@H]2c3c1c(O)cc(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c3[C@H](c1cc(O)cc(O)c1)[C@H]2c1ccc(O)cc1 ZINC000150340764 KF Annotated Anodyne CNCCNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(CO[C@@H]2CCC[C@@H]4C=CC=C[C@H]42)C(C(=O)O)=C3C1 ZINC000150342123 KF Annotated Anodyne in-vitro biogenic CNC(=N)NCOc1cc(C(=O)O)c2c3c1O[C@@H]1O[C@@]4(CCc5c(OC)c(O)c(OCCc6ccccc6)c(O)c5C(=O)O[C@H]4O)[C@@H](O)[C@@](O)(CC#C[C@H](C3)[C@H](CC(C)C)[C@H](C)N2)[C@H]1O ZINC000150342366 KF Annotated Mild in-vitro biogenic CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)O[C@H](O)[C@H]3O[C@H]4Oc5c(OCNC(=N)NCCCCO)cc(C(=O)O)c6c5C[C@H](C#CC[C@@](O)([C@H]4O)[C@@H]3O)[C@H](CC(C)C)[C@H](C)N6)c2O)c1 ZINC000150342370 KF Annotated Mild in-vitro biogenic CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)O[C@H](O)[C@H]3O[C@H]4Oc5c(OCNC(=N)NC)cc(C(=O)O)c6c5C[C@H](C#CC[C@@](O)([C@H]4O)[C@@H]3O)[C@H](CC(C)C)[C@@H](C)N6)c2O)c1 ZINC000150342377 KF Annotated Mild in-vitro biogenic CNC(=N)NCOc1cc(C(=O)O)c2c(c1O[C@@H]1O[C@@]3(CCc4c(OC)c(O)c(OCCc5ccccc5)c(O)c4C(=O)O[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@H](CC(C)C)[C@@H](C)N2 ZINC000150342391 KF Annotated Anodyne in-vitro biogenic CCc1cccc(CCOc2c(O)c(OC)c3c(c2O)C(=O)O[C@@H](O)[C@@]2(CC3)O[C@@H](Oc3cc(N[C@H](C)CCC(C)C)c(C(=O)O)cc3OCNC(=N)NC)[C@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000150342393 KF Annotated Anodyne in-vitro biogenic CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)O[C@H](O)[C@H]3O[C@@H](Oc4c(OCNC(=N)NC)cc(C(=O)O)c5c4CC[C@@H](CC(C)C)[C@H](C)N5)[C@H](O)[C@@H](O)[C@@H]3O)c2O)c1 ZINC000150342396 KF Annotated Anodyne in-vitro biogenic C[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)c(-c3cc(O)c4c(c3O)C(=O)[C@@H]3[C@@H](C)O[C@H](CC(=O)O)C[C@H]3C4=O)cc(O)c1C2=O ZINC000150342681 KF Annotated Mild in-vitro C[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)c(-c3cc(O)c4c(c3O)C(=O)[C@H]3[C@@H](C)O[C@H](CC(=O)O)C[C@H]3C4=O)cc(O)c1C2=O ZINC000150342685 KF Annotated Mild in-vitro C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@@H]4C#C/C=C/3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@H](N(C)C)[C@H](O)[C@@H]3O)c2NC1=O ZINC000150342794 KF Annotated Mild in-vitro C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@@H]4C#C/C=C/3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@H](O)[C@@H]3O)c2NC1=O ZINC000150342796 KF Annotated Mild in-vitro C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@@H]4C#C/C=C/3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@H](N(C)C)[C@@H](O)[C@@H]3O)c2NC1=O ZINC000150342798 KF Annotated Mild in-vitro C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@@H]4C#C/C=C/3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@@H]3O)c2NC1=O ZINC000150342800 KF Annotated Mild in-vitro CCc1cccc(C[C@@H]2[C@@H](OC(=O)/C=C(\O)c3ccc(O)c(O)c3)[C@@]3(OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@]4(C[C@]2(O)C(=O)O)OC[C@H](C=C4O)[C@@]3(O)NC)c1 ZINC000150343138 KF Annotated Clean in-vitro biogenic CCc1cccc(C[C@H]2[C@@H](OC(=O)/C=C(\O)c3ccc(O)c(O)c3)[C@@]3(OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@]4(C=C[C@@H](CO4)[C@]3(O)NC)C[C@]2(O)C(=O)O)c1 ZINC000150343148 KF Annotated Clean in-vitro biogenic CCc1cccc(C[C@@H]2[C@@H](OC(=O)/C=C(\O)c3ccc(O)c(O)c3)[C@@]3(OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](C[C@]2(O)C(=O)O)OCC[C@@]3(O)NC)c1 ZINC000150343163 KF Annotated Clean in-vitro biogenic CNCC[C@H](C/C=C/c1ccccc1)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c(C(N)=O)[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@]1(O)C=O)CC1=C[CH+]N=C1 ZINC000150344212 KF Annotated Mild in-vitro biogenic C[C@H](C/C=C/c1ccccc1)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c(C(N)=O)[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@]1(O)C=O)CC1=C[CH+]N=C1 ZINC000150344255 KF Annotated Mild in-vitro biogenic C[C@H](C/C=C/c1ccccc1)[C@H](CN[C@H](O)[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c(C(N)=O)[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 ZINC000150344258 KF Annotated Mild in-vitro biogenic CC(C)[C@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(=O)[c-](-c5ccc(O)cc5)c(C(N)=O)[o+]c4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2OCSSC[C@@H]1C1=C[CH+]N=C1 ZINC000150344290 KF Annotated Reactive in-vitro biogenic CCCCCC[C@H](C)[C@H](CN[C@H](O)[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c(C(N)=O)[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 ZINC000150344352 KF Annotated Mild in-vitro biogenic CC1=C[C@@H]2C(=O)c3cccc4c3C(=O)[C@]2(CSS[C@@H]2CCc3c(ccnc3N2)CC[C@@]2(O)[C@@H](O)[C@H](O4)O[C@H](CO)[C@H]2O)C(O)=C1 ZINC000150344760 KF Annotated Reactive in-vitro biogenic CC(=O)Oc1cc(CO)c2c3c1/C=C/c1cccc(c1)C[C@@H](O)CC[C@@H](N)C#CCc1c(O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]4OCCN=C(N)N)c(Cc4cccc(C5(O)CCCC5)c4C=O)c(O)c(c1C3=O)C2=O ZINC000150345409 KF Annotated Mild in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2(C[C@@H]([C@@H]4CNC(=O)C4)C=C[C@@H]2CNC)O3)C=C2N=CC=C21 ZINC000150345536 KF Annotated Reactive in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2(C[C@H]([C@@H]4CNC(=O)C4)CC[C@@H]2CNC)O3)C=C2N=CC=C21 ZINC000150345538 KF Annotated Reactive in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@](CCNC)(CC[C@@H]2CNC(=O)C2)O3)C=C2N=CC=C21 ZINC000150345575 KF Annotated Reactive in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@H](O)[C@](O)(C[N+]2=CC=C4N=CC=C42)[C@H](O)[C@H](O)CO)[C@@](C)(CC[C@@H]2CNC(=O)C24CCCCC4)O3)C=C2N=CC=C21 ZINC000150345589 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3/C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@H](CCCO)C(CCCO)=C[C@@H]2CN(CCCOC)CC[C@H]21)C5)=N[CH+]C=4 ZINC000150345956 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@H](CCCO)C(CCCO)=C[C@@H]2CN(CCCOC)CC[C@H]21)C5)=N[CH+]C=4 ZINC000150345958 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3/C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@]1(O)[C@H]2CCN(CCCOC)C[C@H]2C=C[C@H]1CCCO)C5)=N[CH+]C=4 ZINC000150345959 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@]1(O)[C@H]2CCN(CCCOC)C[C@H]2C=C[C@H]1CCCO)C5)=N[CH+]C=4 ZINC000150345961 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3/C[C@@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@@H](CCCO)CC[C@H]2CN(CCCOC)CC[C@H]21)C5)=N[CH+]C=4 ZINC000150345964 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\C[C@@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@@H](CCCO)CC[C@H]2CN(CCCOC)CC[C@H]21)C5)=N[CH+]C=4 ZINC000150345966 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2O[C@@H]2CCCC(O)(O)C2)C[C@@H]([C@@]2(O)CC=C[C@@H]4CN(CCCOC)CC[C@H]42)O3)O1 ZINC000150345979 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2O[C@@H]2CCCC(O)(O)C2)C[C@@H]([C@@]2(O)CCC[C@H]4CN(CCCOC)CC[C@@H]42)O3)O1 ZINC000150345981 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@@H](CO)C(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2O[C@@H]2CCCC(O)(O)C2)C[C@@H]([C@@](O)(CCCCO)C2CCN(CCCOC)CC2)O3)O1 ZINC000150345983 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3/C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)CC=C[C@@H]2CN(CCCOC)CC[C@H]21)C5)=N[CH+]C=4 ZINC000150345987 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)CC=C[C@@H]2CN(CCCOC)CC[C@H]21)C5)=N[CH+]C=4 ZINC000150345990 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\C[C@@H](CO)C(=O)[C@@H](C3)c3cc4c(cc3CC[C@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)CCC[C@H]2CN(CCCOC)CC[C@@H]21)C5)=N[CH+]C=4 ZINC000150345993 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\C[C@@H](CO)C(=O)[C@@H](C3)c3cc4c(cc3CC[C@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@](O)(CCCCO)C1CCN(CCCOC)CC1)C5)=N[CH+]C=4 ZINC000150346012 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@@]1(O)CCC[C@H]2CN(CCCOC)CC[C@@H]21)C3 ZINC000150346027 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2/C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](O)(CCCCO)C1CCN(CCCOC)CC1)C3 ZINC000150346062 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](O)(CCCCO)C1CCN(CCCOC)CC1)C3 ZINC000150346064 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3/C[C@@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@](C)(O)C1CCCC1)C5)=N[CH+]C=4 ZINC000150346067 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3/CCC(=O)[C@@H](C3)c3cc4c(cc3CC[C@H](CO)COc3c2c(c(CO)c2c3[C@@H]3C=CC[C@@](C)(O)[C@H]3O2)O1)=N[CH+]C=4 ZINC000150346113 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)C1CCCC1)C3 ZINC000150346120 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2/C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)C1CCCC1)C3 ZINC000150346151 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)C1CCCC1)C3 ZINC000150346152 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2/CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2OCCCO)[C@@H]2CCC[C@@](C)(O)[C@H]2O3)O1 ZINC000150346155 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2OCCCO)[C@@H]2CCC[C@@](C)(O)[C@H]2O3)O1 ZINC000150346156 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2/CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2OCCCO)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1 ZINC000150346158 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@]1(O)CC=C[C@@H]2CNCC[C@H]21)C3 ZINC000150346159 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@]1(O)CCC[C@H]2CNCC[C@@H]21)C3 ZINC000150346161 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](O)(CCCCO)C1CCNCC1)C3 ZINC000150346174 KF Annotated Reactive in-vitro biogenic CCCOc1c2c(c(CO)c3c1/C(=C1/C[C@H](CO)C(=O)[C@@H](c4ccc5c(c4)=C[CH+]N=5)C1)C(C=O)=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2 ZINC000150346179 KF Annotated Reactive in-vitro biogenic CCCOc1c2c(c(CO)c3c1/C(=C1\C[C@H](CO)C(=O)[C@@H](c4ccc5c(c4)=C[CH+]N=5)C1)C(C=O)=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2 ZINC000150346181 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCNCC1)C3 ZINC000150346190 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)CCCCO)C3 ZINC000150346221 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCNCC1)C3 ZINC000150346258 KF Annotated Mild in-vitro biogenic CCCCCC[C@](C)(O)[C@@H]1Cc2c(cc3c(c2OC)/C(=C/C[n+]2cc[nH]c2[N+]2=CN=C4C(=O)N=C(N)N=C42)C=C(C(=O)OCC)O3)O1 ZINC000150346335 KF Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H]1[C@H](C)CC(O)=C2C(=O)c3c(ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(CO)O5)c3O)O[C@@]21CO ZINC000150346953 KF Annotated Mild in-vitro CC(C)O[C@H]1[C@H](O[C@@H]2OC=C(C(=O)O[C@@H]3CCC4(CCCC4)C3)[C@@H](/C=C/c3c[n+](CCO)cc(C(=O)O)c3NC(=N)NCCCO)[C@H]2C=C2CCCCC2)O[C@H](CO)[C@@H](O)C1(O)O ZINC000150347887 KF Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@@]23C#C[C@@H]4CCC[C@]5(CNCCc6cccc(c6)CCNC(=N)N[C@@H]2C=CC[C@H]3O)C[C@H](CCN5)Oc2cc(c(C(O)O)cc2O)C[C@@H]14 ZINC000150348797 KF Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@@]2([C@H](C)O)C#C[C@H]3CCC[C@@]4(CNCCc5cccc(c5)CCNC(=N)NC2)C[C@H](CCN4)Oc2cc(c(C(O)O)cc2O)C[C@@H]31 ZINC000150348803 KF Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@]23C#C[C@H]4CCC[C@]5(CNCCSSCCNC(=N)N[C@@H]2C=CC[C@H]3O)C[C@H](CCN5)Oc2cc(c(CO)cc2O)C[C@@H]41 ZINC000150348815 KF Annotated Reactive in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@]2([C@H](C)O)C#C[C@H]3CCC[C@]4(CNCCSSCCNC(=N)NC2)C[C@@H](CCN4)Oc2cc(c(CO)cc2O)C[C@@H]31 ZINC000150348819 KF Annotated Reactive in-vitro biogenic CNC(=N)N[C@H]1C=CC[C@@H](O)[C@]12C#C[C@@H]1CCC[C@H]3C[C@@H](CCN3)Oc3cc(ccc3O)C[C@@H]1[C@@H](OC(C)=O)C[C@@H](O)CC2 ZINC000150348844 KF Annotated Mild in-vitro biogenic CC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@@H](O)[C@@H]1CC[C@H]2CN3C[C@@H]4C[C@@H](CN(CNC(=N)NC[C@H]2C1)C4)C3 ZINC000150348854 KF Annotated Anodyne in-vitro biogenic COC(=O)[C@@]12Oc3c(c(O)c(Cl)c4c3[C@@H]3C(O)=C5C(=O)c6c(O)ccc(O)c6C(=O)[C@@]5(C4)[C@H]4O[C@@]34C)C(=O)C1=C(O)CC[C@H]2O ZINC000150349680 KF Annotated Mild CC(=O)O[C@H](C)[C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC3=O)c1O)C2=O ZINC000150350241 KF Annotated Mild O=C(/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2[C@@H]2[C@@]1(C(=O)O)C=C1C[C@@H](CO)C=C[C@]12C1(c2ccccc2O)CCCCC1 ZINC000150350464 KF Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2[C@H]2[C@H](C3(c4ccccc4O)CCCCC3)C(CCCO)=C[C@]21C(=O)O ZINC000150350540 KF Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2[C@H]2[C@H](C3(c4ccccc4)CCCCC3)C(CCCO)=C[C@]21C(=O)O ZINC000150350579 KF Annotated Mild in-vitro biogenic CCc1cc(O)cc(COc2c(O[C@@H]3O[C@H](C(=O)O)[C@]4(O)[C@@H](C5=NC=N[CH+]5)C(Cc5ccnc(N)c5)=C[C@@]3(O)[C@@H]4O)cc3[o+]c(-c4ccc(OC[C@H](O)[C+]5C=CC(N)=N5)cc4)[cH-]c(=O)c3c2O)c1 ZINC000150351405 KF Annotated Mild in-vitro biogenic NC1=N[C+]([C@@H](O)[C@H](CO)Oc2ccc(-c3[cH-]c(=O)c4c(O)c(O[C@]56CCC[C@H]5CCCc5c(O)cccc56)c(O[C@@H]5O[C@H](C(=O)O)[C@]6(O)[C@@H](C7=NC=N[CH+]7)C=C[C@@]5(O)[C@@H]6O)cc4[o+]3)cc2)C=C1 ZINC000150351485 KF Annotated Mild in-vitro biogenic CCc1cc(O)cc(C2(Oc3c(O[C@@H]4O[C@H](C(=O)O)[C@]5(O)[C@H](C6=NC=N[CH+]6)C=C[C@@]4(O)[C@@H]5O)cc4[o+]c(-c5ccc(O[C@H](CO)[C@H](O)[C+]6C=CC(N)=N6)cc5)[cH-]c(=O)c4c3O)CCCC2)c1 ZINC000150351491 KF Annotated Mild in-vitro biogenic CCCCCC1=C[C@]2(O)[C@H](Oc3cc4[o+]c(-c5ccc(O[C@H](CO)[C@H](O)[C+]6C=CC(N)=N6)cc5)[cH-]c(=O)c4c(O)c3OCc3cccc(O)c3)O[C@H](C(=O)O)[C@](O)([C@H]1C1=NC=N[CH+]1)[C@H]2O ZINC000150351550 KF Annotated Mild in-vitro biogenic NC1=N[C+]([C@@H](O)COc2ccc(-c3[cH-]c(=O)c4c(O)c(OCc5cccc(O)c5)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(C6(C7=NC=N[CH+]7)CCCCC6)[C@@H](O)[C@H]5O)cc4[o+]3)cc2)C=C1 ZINC000150351560 KF Annotated Mild in-vitro biogenic NC1=N[C+]([C@@H](O)COc2ccc(-c3[cH-]c(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC5)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(CC6=NC=N[CH+]6)[C@@H](O)[C@H]5O)cc4[o+]3)cc2)C=C1 ZINC000150351573 KF Annotated Mild in-vitro biogenic CCc1cc(O)cc(COc2c(O[C@@H]3O[C@H](C(=O)O)[C@](O)(CC4=NC=N[CH+]4)[C@@H](O)[C@H]3O)cc3[o+]c(-c4ccc(OCC[C+]5C=CC(N)=N5)cc4)[cH-]c(=O)c3c2O)c1 ZINC000150351586 KF Annotated Mild in-vitro biogenic NC1=N[C+](CCOc2ccc(-c3[cH-]c(=O)c4c(O)c(OCc5cccc(O)c5)c(O[C@@H]5O[C@H](C(=O)O)[C@]6(O)[C@H](C7=NC=N[CH+]7)C=C[C@@]5(O)[C@@H]6O)cc4[o+]3)cc2)C=C1 ZINC000150351590 KF Annotated Mild in-vitro biogenic NC1=N[C+](CCOc2ccc(-c3[cH-]c(=O)c4c(O)c(OC5CCCCC5)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(CC6=NC=N[CH+]6)[C@@H](O)[C@H]5O)cc4[o+]3)cc2)C=C1 ZINC000150351657 KF Annotated Mild in-vitro biogenic CCc1cc(O)cc(COc2c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)cc3[o+]c(-c4ccc(OCC[C+]5C=CC(N)=N5)cc4)[cH-]c(=O)c3c2O)c1 ZINC000150351671 KF Annotated Mild in-vitro biogenic COc1ccc(-c2[cH-]c(=O)c3c(O)c(OC4CCCCC4)c(O[C@@H]4O[C@H](C(=O)O)[C@](O)(CC5=NC=N[CH+]5)[C@@H](O)[C@H]4O)cc3[o+]2)cc1 ZINC000150351743 KF Annotated Mild in-vitro biogenic C#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)C#CC#CC#CC#CC#CC#CC#CC#CO[C@@H]1C(=O)c2c(C)coc2C/C(C)=C\[C@H](OC#CC#CC#CC#CC#CC#CC#CC#C)C[C@H]1C ZINC000150351762 KF Annotated Mild in-vitro biogenic CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCCC[C@@H](O)[C@@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150352749 KF Annotated Anodyne in-man endogenous CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCCC[C@@H](O)[C@@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150352751 KF Annotated Anodyne in-man endogenous CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCCC[C@@H](O)[C@@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150352754 KF Annotated Anodyne in-man endogenous CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCCC[C@@H](O)[C@@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150352757 KF Annotated Anodyne in-man endogenous CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150353157 KF Annotated Anodyne in-man endogenous CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150353160 KF Annotated Anodyne in-man endogenous CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150353164 KF Annotated Anodyne in-man endogenous CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150353166 KF Annotated Anodyne in-man endogenous CCc1cc(O)cc(Cc2cc3c(cc2OO[C@@H]2[C@@H](O)[C@H](O)[C@H]4COC(=O)[C@@H](C(=O)O)C#CC[C@H](NC)[C@H](N)CO[C@@H]2O4)[C@H]2Oc4c(cc5c(c4CC(C)C)OCO5)[C@H]2CO3)c1 ZINC000150353571 KF Annotated Reactive in-vitro biogenic CN[C@H]1CC#C[C@H](C(=O)O)C(=O)OC[C@H]2O[C@@H](OC[C@H]1N)[C@H](OOc1cc3c(cc1Cc1cccc(O)c1)OC[C@@H]1c4cc5c(c(CC(C)C)c4O[C@H]31)OCO5)[C@@H](O)[C@@H]2OCCCO ZINC000150353576 KF Annotated Reactive in-vitro biogenic CNC[C@H](N)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](OCCCO)[C@H](O)[C@H]1OOc1cc2c(cc1Cc1cccc(O)c1)OC[C@@H]1c3cc4c(c(CC(C)C)c3O[C@H]21)OCO4 ZINC000150353751 KF Annotated Reactive in-vitro biogenic CN[C@H](CO)[C@@]12O[C@@]3(C(=O)/C=C/c4cc(O)c(O)cc4CO)CC[C@@H]1[C@](OCC(=O)/C=C/c1ccc(OCCN)c(O)c1)(C(=O)O)C[C@@H](O)[C@H]2OC[C@H](CCc1ccccc1)C3 ZINC000150355016 KF Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](C[C@H](CC=O)[C@H]2CCCCCC[C@@](O)(CC(=O)O)CN[C@]3(C)C[C@@H](N)N[C@@H](Cc4cccc(c4)C2)C3)[C@@H]([N+]2=CC=N[CH+]2)C[C@H]1O ZINC000150358661 KF Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](CC[C@H]2CCC[C@@H]3CC#Cc4c(cccc4C2)C[C@H]2C[C@@](C)(C[C@H](N)N2)NC[C@](O)(CC(=O)O)CC3)[C@@H]([N+]2=CC=N[CH+]2)C[C@H]1O ZINC000150358672 KF Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](CC[C@H]2CCCCCC[C@@](O)(CC(=O)O)CN[C@]3(C)C[C@@H](N)N[C@@H](Cc4cccc(c4)C2)C3)[C@@H]([N+]2=CC=N[CH+]2)C[C@H]1O ZINC000150358677 KF Annotated Mild in-vitro biogenic CN[C@@H]1CCC[C@H]2Oc3c4c(cc(-c5cccc(O)c5)c3[C@@H]3Oc5c(OC)c(OC)cc1c5[C@H]23)O[C@@]12O[C@](C(=O)O)(C=C[C@H]1N4)[C@@H](O)[C@H](O)[C@H]2O ZINC000150359818 KF Annotated Anodyne in-vitro biogenic CNCc1cc(OC)c(OC)c2c1[C@@H]1[C@H]3Cc4cccc(c4)Cc4ccc(O)cc4-c4cc(O[C@@H]5O[C@](CNC)(C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc(c4[C@@H]1O2)O3 ZINC000150359878 KF Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](O)[C@@H]3[C@](O)(COC(=O)c4ccccc4)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000150364853 KF Annotated Anodyne in-vitro biogenic CCOC(=O)N1CCN(C(=O)c2ccc(N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)CC1 ZINC000150431058 KF Annotated Anodyne CCNC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccc4ccccc4c3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000150522292 KF Annotated Anodyne CCNC(=O)[C@@H](NC(=O)c1c(-c2ccccc2)noc1C)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3c(-c4ccccc4)noc3C)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000150522306 KF Annotated Anodyne COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cn(C[C@@H]2N3C(=O)C(Br)(Br)[C@H]3SC2(C)C)nn1 ZINC000150523123 KF Annotated Anodyne CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccccc1 ZINC000150528910 KF Annotated Anodyne CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccccc1 ZINC000150528912 KF Annotated Anodyne CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)c1ccccc1 ZINC000150528946 KF Annotated Anodyne CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)c1ccccc1 ZINC000150528948 KF Annotated Anodyne CC(C)=CCN1Cc2c(OCCOCCOCCOCCOCCOCCOCCOCCOC(=O)CCc3cn([C@H]4C=C[C@@H](CO)O4)c(=O)[nH]c3=O)ccc3[nH]c(=S)n(c23)C[C@@H]1C ZINC000150536407 KF Annotated Anodyne COCCOCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000150537821 KF Annotated Reactive COCCOCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@](=O)SC(=O)[C@]2(C)O ZINC000150537822 KF Annotated Reactive O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(/N=N\c3c(O)cc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1 ZINC000150538781 KF Annotated Clean COCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000150542922 KF Annotated Reactive Cc1ccc(NC(=O)CC(=O)N2N=C(c3ccccc3)[C@@H](/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)C2=O)cc1 ZINC000150547777 KF Annotated Clean Cc1ccc(NC(=O)CC(=O)N2N=C(c3ccccc3)[C@H](/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)C2=O)cc1 ZINC000150547780 KF Annotated Clean CCC(=O)NCCC(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000150549503 KF Annotated Clean O=c1c2c(-c3ccc(Cl)cc3)c3c(nc2nc2[nH]nc([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)n12)/C(=C/c1ccc(Cl)cc1)CCC3 ZINC000150551602 KF Annotated Anodyne COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]3Cc4ccc(OC)c(c4)Oc4ccc(cc4)C[C@@H](C(=O)N3C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C2)NC1=O ZINC000150554684 KF Annotated Anodyne CCC(=O)NCCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000150555552 KF Annotated Clean CCNC(=O)[C@@H](NC(=O)c1c(-c2ccccc2)noc1C)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@H]2N[C@@H]([C@H](NC(=O)c3c(-c4ccccc4)noc3C)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000150558992 KF Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2OC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCCC(=O)O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O ZINC000150559973 KF Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2OC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O ZINC000150559981 KF Annotated Mild C[C@H](N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1Cl)C(=O)OCc1ccccc1 ZINC000150563406 KF Annotated Clean CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000150564194 KF Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150567211 KF Annotated Anodyne CNC(=O)c1c(I)c(NC(C)=O)c([125I])c(C(=O)O)c1[125I] ZINC000150567243 KF Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N2CCNCC2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O ZINC000150568364 KF Annotated Mild O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCC(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)CC2)C(=O)N1 ZINC000150569142 KF Annotated Anodyne COC(=O)[C@]1(C)N=C2C(=O)C=C3N(C(=O)c4cc5c6c(c(O)c(OC)c5[nH]4)N(C(=O)c4cc5c7c(c(O)c(OC)c5[nH]4)N(C(N)=O)CC7)CC6)C[C@@H]4C[C@]34C2=C1O ZINC000150570793 KF Annotated Mild CC[C@@H](C)C(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)CC(C)C)O[C@H](COC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C ZINC000150570819 KF Annotated Anodyne CC[C@@H](C)C(=O)OC[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)CC(C)C)O[C@H](COC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C ZINC000150570823 KF Annotated Anodyne CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CC(=O)OC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12 ZINC000150572530 KF Annotated Mild CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000150575790 KF Annotated Anodyne NCCC[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N ZINC000150580583 KF Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)n1 ZINC000150580952 KF Annotated Mild COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc12 ZINC000150585989 KF Annotated Anodyne CCN(CC)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(OS(=O)(=O)c2c(C)cc(C)cc2C)c(=O)n1C ZINC000150586027 KF Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C ZINC000150588643 KF Annotated Anodyne COc1cc2cc(NC(=O)C/C=C/CC(=O)Nc3cc4cc(OC)c(O[C@H]5OC(C)(C)[C@@H](OC)[C@H](O)[C@@H]5O)c(C)c4oc3=O)c(=O)oc2c(C)c1O[C@H]1OC(C)(C)[C@@H](OC)[C@H](O)[C@@H]1O ZINC000150589259 KF Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)NC4(SCCS4)C(=O)N2C)N(C)C3=O)cc1 ZINC000150590583 KF Annotated Anodyne COc1cc([C@@H]2c3cc4oc(=S)oc4cc3[C@@H](O[C@@H]3O[C@@H]4CO[C@@H](C)O[C@H]4[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)cc(OC)c1O ZINC000150591037 KF Annotated Anodyne CCCC[C@H](NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)N1CCOCC1)C(=O)c1nc2ncccc2o1 ZINC000150593288 KF Annotated Anodyne CCCC[C@@H](CS(=O)(=O)Nc1ccc(OC)cc1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)N1CCOCC1 ZINC000150593791 KF Annotated Anodyne CCc1nnc(C(=O)[C@H](CC)NC(=O)[C@H](CS(=O)(=O)Cc2ccccc2OC(F)F)N/C(C)=N/S(=O)(=O)c2ccccc2)o1 ZINC000150593826 KF Annotated Mild N#C/C(C(=O)N1NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=c1\sc(=O)/c(=C2\C(=O)Nc3ccccc32)n1-c1ccccc1 ZINC000150595543 KF Annotated Mild N#C/C(C(=O)N1NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)=c1\sc(=O)/c(=C2\C(=O)Nc3ccccc32)n1-c1ccccc1 ZINC000150595545 KF Annotated Mild N#C/C(C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=c1\sc(=O)/c(=C2\C(=O)Nc3ccccc32)n1-c1ccccc1 ZINC000150595547 KF Annotated Mild N#C/C(C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)=c1\sc(=O)/c(=C2\C(=O)Nc3ccccc32)n1-c1ccccc1 ZINC000150595548 KF Annotated Mild CC(=O)OC[C@@H]1O[C@H](c2c(OC(C)=O)cc(C)c3c(=O)cc(/C(C(C)=O)=C(\C)O)oc23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000150595798 KF Annotated Mild COc1cc(/C=C/C(=O)O[C@H]2[C@@H](Oc3cc(O)cc4c3C[C@H](O)[C@@H](c3ccc(O)c(O)c3)O4)O[C@@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H]2O)ccc1O ZINC000150596401 KF Annotated Clean COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](Oc3cc(O)cc4c3C[C@H](O)[C@@H](c3ccc(O)c(O)c3)O4)O[C@@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H]2O)ccc1O ZINC000150596406 KF Annotated Clean COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H](COC(=O)/C=C/c3ccc(O)cc3)O[C@@H]2Oc2cc(O)cc3c2C[C@H](O)[C@@H](c2ccc(O)c(O)c2)O3)ccc1O ZINC000150596410 KF Annotated Clean COc1cc(/C=C/C(=O)O[C@H]2[C@@H](O)[C@H](O)[C@H](COC(=O)/C=C/c3ccc(O)cc3)O[C@@H]2Oc2cc(O)cc3c2C[C@H](O)[C@@H](c2ccc(O)c(O)c2)O3)ccc1O ZINC000150596416 KF Annotated Clean CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC ZINC000150596517 KF Annotated Anodyne CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC ZINC000150596531 KF Annotated Anodyne CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC ZINC000150596960 KF Annotated Anodyne CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC ZINC000150596968 KF Annotated Anodyne COc1ccc(NC(=O)CC(=O)N2N=C(c3ccccc3)[C@@H](/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)C2=O)cc1 ZINC000150598166 KF Annotated Clean COc1ccc(NC(=O)CC(=O)N2N=C(c3ccccc3)[C@H](/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)C2=O)cc1 ZINC000150598173 KF Annotated Clean CCC(=O)N[C@H](C)C(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000150598625 KF Annotated Clean CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](NC(=S)N3CCc4ccccc4C3)CN2C1=O ZINC000150601410 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCN(CC(F)(F)F)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000150601476 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](NC(=O)N3CCc4ccccc4C3)CN2C1=O ZINC000150601499 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000150601520 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000150601523 KF Annotated Anodyne O=C(CCC(F)(F)F)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O ZINC000150602311 KF Annotated Anodyne CC(C)(C)NC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O ZINC000150602315 KF Annotated Anodyne CN1CCN(c2ccc3c(c2)CN(C(=O)O[C@@H]2C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C2)C3)CC1 ZINC000150602360 KF Annotated Clean CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(N5CCOCC5)c4C3)CN2C1=O ZINC000150602368 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(N)c4C3)CN2C1=O ZINC000150602791 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc(N5CCOCC5)cc4C3)CN2C1=O ZINC000150602830 KF Annotated Clean CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4[C@H](O)C3)CN2C1=O ZINC000150603845 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4[C@@H](O)C3)CN2C1=O ZINC000150603847 KF Annotated Anodyne CCCC[C@H](NC(=O)[C@@H]1[C@@H]2C[C@H]([C@H]3C[C@H]32)N1C(=O)[C@@H](NC(=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000150604197 KF Annotated Anodyne CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1 ZINC000150606857 KF Annotated Mild CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1 ZINC000150606858 KF Annotated Mild O=c1c2c(-c3ccc(Cl)cc3)c3c(nc2nc2[nH]nc([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)n12)/C(=C/c1ccc(Cl)cc1)CCC3 ZINC000150608337 KF Annotated Anodyne CCN(CC)CCOc1ccc2cc1Oc1cccc(c1)C[C@H]1C(=O)N(C)[C@@H](C2)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@H](C)C(=O)N1C ZINC000150609138 KF Annotated Anodyne C[C@H](NP(=O)(Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1)N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000150609351 KF Annotated Reactive COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCn1cnc(CCNC(=O)C3=NO[C@]4(C=C(Br)C(OC)=C(Br)[C@@H]4O)C3)c1)=NO2 ZINC000150609364 KF Annotated Anodyne COCCOCCOCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000150609538 KF Annotated Reactive COCCOCCOCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@](=O)SC(=O)[C@]2(C)O ZINC000150609542 KF Annotated Reactive C/C1=C\[C@@H](OC(=O)CNC(=O)CCNC(=O)OC(C)(C)C)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000150609547 KF Annotated Reactive C/C1=C\[C@@H](OC(=O)CNC(=O)CNC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000150609746 KF Annotated Reactive C/C1=C\[C@@H](OC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000150609759 KF Annotated Reactive COCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000150609771 KF Annotated Reactive COCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@](=O)SC(=O)[C@]2(C)O ZINC000150609772 KF Annotated Reactive COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N/[C@@H](Cc3cnc[nH]3)C(=O)O)OC(C)=O)ccc2c1 ZINC000150609906 KF Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N/[C@@H](CCC(=O)O)C(=O)O)OC(C)=O)ccc2c1 ZINC000150610469 KF Annotated Mild COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3Cc4cccc(c4)Oc4cc(ccc4OCCN4CCCCC4)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000150610575 KF Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N/[C@@H](CS)C(=O)O)OC(C)=O)ccc2c1 ZINC000150610898 KF Annotated Mild COc1ccc(N2C(=O)CC(=O)N(C(=O)COc3ccc(OCC(=O)N4C(=O)CC(=O)N(c5ccc(OC)cc5)C4=S)cc3)C2=S)cc1 ZINC000150611786 KF Annotated Anodyne COCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000150613135 KF Annotated Reactive COCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@](=O)SC(=O)[C@]2(C)O ZINC000150613136 KF Annotated Reactive COc1ccc(CCN(C(=O)NCc2ccccc2)[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OC)cc1 ZINC000150613572 KF Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(OC)(OC)[C@@H](Br)[C@@H]3O)C1)=NO2 ZINC000150617232 KF Annotated Reactive O=C(NC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](NC(=O)OCc3ccccc3)C[C@H]2NC(=O)OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O)OCc1ccccc1 ZINC000150617272 KF Annotated Anodyne NC1=N/C(=N\CCS(=O)(=O)O)[C@@](/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)(c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)N1 ZINC000150617587 KF Annotated Mild NC1=N/C(=N\CCS(=O)(=O)O)[C@](/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)(c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)N1 ZINC000150617590 KF Annotated Mild CCC(=O)NCCOCCOCCNC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000150620439 KF Annotated Clean COC(=O)[C@@]1(C)N=C2C(=O)C=C3N(C(=O)c4cc5c6c(c(O)c(OC)c5[nH]4)N(C(=O)c4cc5c7c(c(O)c(OC)c5[nH]4)N(C(N)=O)CC7)CC6)C[C@H]4C[C@@]34C2=C1O ZINC000150625659 KF Annotated Mild CCC(=O)N[C@H](C)C(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000150628951 KF Annotated Clean COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C[C@H](NS(=O)(=O)O)C(=O)O)cc1Br)=NO2 ZINC000153731504 KF Annotated Anodyne CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)[N+](C)(C)[O-] ZINC000154146966 KF Annotated Mild CCOC(=O)C[C@@H](NS(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1)c1ccc(OCC)c(OC)c1 ZINC000015936884 KF Annotated Anodyne CCOC(=O)C[C@H](NS(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1)c1ccc(OCC)c(OC)c1 ZINC000015936885 KF Annotated Anodyne NC(=O)C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1 ZINC000015937559 KF Annotated Bother NC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1 ZINC000015937560 KF Annotated Bother CCCCN1CC(=O)N2[C@H](c3ccc(OC)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(Cc2ccccc2)C1=O ZINC000015941135 KF Annotated Anodyne COCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000015942191 KF Annotated Anodyne COCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000015942193 KF Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000015942195 KF Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000015942198 KF Annotated Anodyne CCCCN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000015942200 KF Annotated Anodyne CCCCN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000015942202 KF Annotated Anodyne C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C ZINC000015953070 KF Annotated Anodyne CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC(=O)OC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N=C(O)[C@H]12 ZINC000015974521 KF Annotated Mild COC(=O)[C@@]12Oc3c(c(O)cc4c3[C@@H]3C=C[C@@]5(C4)C(=O)c4cc(C)cc(O)c4C(O)=C5C3=O)C(=O)C1=C(O)CC[C@@H]2O ZINC000157384720 KF Annotated Mild COc1ccc(CNC(=O)O[C@H]2C[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@]23O)cc1OC ZINC000159550039 KF Annotated Anodyne CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1)c1nc2ccccc2[nH]1 ZINC000016050264 KF Annotated Anodyne COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000016052492 KF Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)CNn1c(-c2ccccc2Cl)nc2ccc(Br)cc2c1=O ZINC000160458968 KF Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)CNn1c(-c2ccccc2Cl)nc2ccc(Br)cc2c1=O ZINC000160459131 KF Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](N2C(=O)/C(=N\Nc3ccc([N+](=O)[O-])cc3)c3cc(Br)c([N+](=O)[O-])cc32)[C@@H]1OC(C)=O ZINC000160677983 KF Annotated Mild COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NO[C@@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2 ZINC000160990157 KF Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NO[C@@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2 ZINC000160990295 KF Annotated Anodyne COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NO[C@@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2 ZINC000160990429 KF Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3/C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]3OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C ZINC000161215800 KF Annotated Anodyne CC(=O)OCC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)C3=C(C[C@]1(OC(C)=O)[C@@H]2OC(C)=O)C(=O)C(C)(C)C3 ZINC000161242300 KF Annotated Mild CC[C@@](C)(O)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C1=O ZINC000161393582 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000161396064 KF Annotated Reactive C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000161568145 KF Annotated Anodyne C[C@@H]1O[C@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C=C(C1=CC(=O)c2c(O)c4c(c(O)c2C1=O)C[C@@H](CC(=O)O)O[C@@H]4C)C3=O ZINC000161617046 KF Annotated Mild C[C@@H](N)[C@H](O)CCCCCCCCCCCCC(=O)CCCCCCCCC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](N)CO ZINC000161772278 KF Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NC[C@@H](O)CCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2 ZINC000162312661 KF Annotated Anodyne CS[C@]12COCN3c4ccccc4[C@]4(C[C@@]56SS[C@@](CO)(C(=O)N5[C@@H]34)N(C)C6=O)n3cc(c4ccccc43)C[C@](SC)(C(=O)N1C)N(C)C2=O ZINC000162313466 KF Annotated Reactive CC[C@H](C)[C@@H](C(=O)NC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)N(C)C(=O)/C=C/SC)C(C)C ZINC000162413796 KF Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC=C2C(=O)N3Cc4cc5ccccc5nc4[C@H]3C[C@H]21 ZINC000162414148 KF Annotated Mild COc1cc(/C=C/C(=O)O[C@H]2[C@H](Oc3cc(O)cc4c3C[C@H](O)[C@@H](c3ccc(O)c(O)c3)O4)O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@@H]2O)ccc1O ZINC000162554060 KF Annotated Clean Cc1cc(O)c2c(c1)[C@H]([C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c3c(C)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)c(O)c1C2=O ZINC000162558512 KF Annotated Clean O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2[C@@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O ZINC000162896568 KF Annotated Clean CC(=O)O[C@H]1C2=C(C[C@@]3(OC(C)=O)[C@H](OC(C)=O)[C@H]4[C@@H](OC(=O)c5ccccc5)[C@@H](C)C[C@]4(O)[C@@H](OC(C)=O)[C@]2(C)[C@H]3OC(C)=O)C(=O)C1(C)C ZINC000163299667 KF Annotated Mild COC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)[C@@H]1C[C@@]3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)[C@]1(O)[C@H](C)O[C@@H](CC(=O)O)C[C@]1(CC(C)=O)C3=O ZINC000163342714 KF Annotated Clean COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000163386933 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000163387041 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000163387139 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000163387240 KF Annotated Anodyne NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(c1)nc(Nc1ccc(I)cc1)n2CCCN1CCOCC1 ZINC000163399523 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)N2CCCNCC2)cs1 ZINC000163409423 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)N2CCCNCC2)cs1 ZINC000163409541 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCCCN2CCN(C)CC2)cs1 ZINC000163410489 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCCCN2CCN(C)CC2)cs1 ZINC000163410602 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000163410992 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000163411114 KF Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000163416940 KF Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000163417070 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)OC[C@@H]2CCCN2C)cc1 ZINC000163507505 KF Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)OC[C@@H]2CCCN2C)cc1 ZINC000163507611 KF Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)OC[C@H]2CCCN2C)cc1 ZINC000163507724 KF Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)OC[C@H]2CCCN2C)cc1 ZINC000163507826 KF Annotated Mild COc1cccc(CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)c1OC ZINC000163509330 KF Annotated Mild COc1cccc(CNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)c1OC ZINC000163509424 KF Annotated Mild CCCCOCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000163509611 KF Annotated Mild CCCCOCCCNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000163509690 KF Annotated Mild CCCCOCCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000163512607 KF Annotated Mild CCCCOCCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000163512727 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)OCCc2ccccn2)cc1 ZINC000163512863 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)OCCc2ccccn2)cc1 ZINC000163512983 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000163514658 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000163514764 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)N[C@H]2CCCCNC2=O)cc1 ZINC000163514885 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)N[C@H]2CCCCNC2=O)cc1 ZINC000163514987 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccc4ccccc4c3)n2)C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000163529848 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccc4ccccc4c3)n2)C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000163529943 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccc4ccccc4c3)n2)C(=O)N[C@H]2CCCCNC2=O)cc1 ZINC000163530064 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccc4ccccc4c3)n2)C(=O)N[C@H]2CCCCNC2=O)cc1 ZINC000163530177 KF Annotated Mild O=C(NCCCC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCOCCN1CCNCC1)OCc1ccccc1 ZINC000163555466 KF Annotated Anodyne O=C(NCCCC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCOCCN1CCNCC1)OCc1ccccc1 ZINC000163555576 KF Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCN(CCN)CCO)co2)cc1 ZINC000163582822 KF Annotated Mild CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCN(CCN)CCO)co2)cc1 ZINC000163582919 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163591457 KF Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163591572 KF Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCOCCN(C)C)cs1 ZINC000163593869 KF Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCOCCN(C)C)cs1 ZINC000163593990 KF Annotated Mild CCc1ccc(C(=O)N/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1 ZINC000164000189 KF Annotated Reactive C[C@@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)cc(C3=CC(=O)c4c(O)c5c(c(O)c4C3=O)C[C@H](CC(=O)O)O[C@@H]5C)c(O)c1C2=O ZINC000164004068 KF Annotated Mild C[C@@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)cc(C3=CC(=O)c4c(O)c5c(c(O)c4C3=O)C[C@H](CC(=O)O)O[C@H]5C)c(O)c1C2=O ZINC000164004200 KF Annotated Mild C[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)cc(C3=CC(=O)c4c(O)c5c(c(O)c4C3=O)C[C@H](CC(=O)O)O[C@@H]5C)c(O)c1C2=O ZINC000164004328 KF Annotated Mild C[C@@H]1O[C@@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C=C(c1cc(O)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](C)O[C@H](CC(=O)O)C1)C3=O ZINC000164004446 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000164146102 KF Annotated Mild CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000164261770 KF Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=O)C(C)(C)/C=C\[C@@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000164310328 KF Annotated Anodyne CC(C)[C@H]1CN(CCN2CC[C@@H](O)C2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 ZINC000165237092 KF Annotated Anodyne CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C[C@H]1CCC[C@@H]2CCCC[C@H]21)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000165279805 KF Annotated Anodyne CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C[C@@H]1CCC[C@H]2CCCC[C@@H]12)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000165279929 KF Annotated Anodyne CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C[C@H]1CCC[C@H]2CCCC[C@H]21)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000165280059 KF Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165597528 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165597651 KF Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165597776 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165597891 KF Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165598023 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165598139 KF Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165598286 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165598407 KF Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165666986 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165667128 KF Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165667244 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000165667366 KF Annotated Anodyne C/N=C(\S)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000165746027 KF Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000165746157 KF Annotated Mild CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)[C@H](OC(C)=O)C2 ZINC000165779986 KF Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165787057 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165787185 KF Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165787321 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165787434 KF Annotated Anodyne COc1ccc(/C=C/C(=O)O[C@H]2C[C@]34CCN[C@@]35C[C@H](O[C@@]5(OC)[C@H]2OC)c2ccc(O)c(O)c24)cc1O ZINC000165824522 KF Annotated Clean O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H]1[C@@H](c2ccc(O)c(O)c2)[C@H](C(=O)O)[C@H]1c1ccc(O)cc1 ZINC000166156887 KF Annotated Clean COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2ccc(C)cc2)C(C)C)ccc1OC ZINC000166213296 KF Annotated Anodyne in-vitro COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2cccc(OC)c2)C(C)C)ccc1OC ZINC000166263250 KF Annotated Anodyne C[C@@H](O)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O ZINC000166573541 KF Annotated Anodyne CN1C(=N)N(C)[C@]2(Cc3c([nH]c4ccccc34)[C@@]3(C(=O)N(C)C(=O)N3C)[C@H]2c2c[nH]c3ccccc23)C1=O ZINC000166644793 KF Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@H]3[C@@](C)([C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]34CO4)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000166796234 KF Annotated Anodyne CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCOC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167364942 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167386786 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N(C)[C@H]3CCS(=O)(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167386885 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C4COC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167455810 KF Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4COC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167456307 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C4COC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C ZINC000167456773 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN([C@@H]4CCC[C@@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167460243 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN([C@H]4CCC[C@@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167460327 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN([C@@H]4CCC[C@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167460381 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN([C@H]4CCC[C@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167460489 KF Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCOCCO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167465448 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C[C@@H](C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167467556 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C[C@H](C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167467664 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167468626 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167472849 KF Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ncon4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167482642 KF Annotated Mild CC(=O)OC[C@H]1O[C@@H](n2ncc3c(SC/C=C/c4ccccc4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000167543485 KF Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000167571727 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C\c1cccnc1O2)C(=O)NS(=O)(=O)C1CC1 ZINC000167928259 KF Annotated Mild CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4nnn(-c5nonc5N)c4-c4ccccc4)c3)sc2C1 ZINC000167966166 KF Annotated Anodyne Nc1nonc1-n1nnc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)c1-c1ccccc1 ZINC000167968678 KF Annotated Anodyne Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)cc1 ZINC000167971559 KF Annotated Anodyne O=C(NCCC(=O)N1CC(O)C1)[C@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000168007701 KF Annotated Anodyne O=C(NCCC(=O)N1CC(O)C1)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000168007810 KF Annotated Anodyne COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2nccs2)C(C)C)ccc1OC ZINC000168120104 KF Annotated Anodyne CN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cc(C(F)(F)F)nc(C#N)n4)C3)c(Cl)c2)CC1 ZINC000168363135 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1CN(C(C)C)C1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000168662630 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](N1CCCC1=O)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000168786523 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnon1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000168938278 KF Annotated Mild CS(=O)(=O)N1CCC(NC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CC1 ZINC000169262161 KF Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)c2cnn3ccc(N4CCC[C@H]4c4cc(F)ccc4F)nc23)CC1 ZINC000169262258 KF Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCOCC1)C1(C)CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169283472 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169284254 KF Annotated Mild CCC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C/C(C)=C/[C@@H]3OC(=O)[C@@]4(C)O[C@]34[C@H](OC(C)=O)[C@H]2[C@H]1C ZINC000169289509 KF Annotated Anodyne CCC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C/C(C)=C\[C@@H]3OC(=O)[C@@]4(C)O[C@]34[C@H](OC(C)=O)[C@H]2[C@H]1C ZINC000169289510 KF Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000169289651 KF Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000169289652 KF Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000169289653 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169289801 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169289802 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169289803 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169289805 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169289807 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169289808 KF Annotated Mild O=C(O)CCc1c(Br)[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O)c(CC(=O)O)c2CCC(=O)O)c1CC(=O)O ZINC000169290126 KF Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@@H](O)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 ZINC000169290154 KF Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](O)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 ZINC000169290155 KF Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@@H](O)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169290169 KF Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](O)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169290170 KF Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](O)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169290171 KF Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](O)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169290172 KF Annotated Anodyne CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)/C(C)=C\[C@@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H]1C(=O)O[C@@H]([C@@H](C)[C@@H]1O)[C@@](C)(O)/C=C\C=C(/C)C(=O)N2 ZINC000169290862 KF Annotated Mild CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)/C(C)=C/[C@@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H]1C(=O)O[C@@H]([C@@H](C)[C@@H]1O)[C@@](C)(O)/C=C\C=C(/C)C(=O)N2 ZINC000169290863 KF Annotated Mild CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)/C(C)=C\[C@@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H]1C(=O)O[C@@H]([C@@H](C)[C@@H]1O)[C@@](C)(O)/C=C/C=C(\C)C(=O)N2 ZINC000169290864 KF Annotated Mild CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)/C(C)=C/[C@@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H]1C(=O)O[C@@H]([C@@H](C)[C@@H]1O)[C@@](C)(O)/C=C/C=C(\C)C(=O)N2 ZINC000169290865 KF Annotated Mild CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)C[C@@H](C)CC/C=C\CCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@@]2(O)C(C)(C)C1=C3C ZINC000169290949 KF Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2C(=O)c1ccc(OC)cc1 ZINC000169291123 KF Annotated Anodyne COCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169291134 KF Annotated Reactive COCCOCCOCC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169291135 KF Annotated Reactive COCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169291136 KF Annotated Reactive COCCOCCOCC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169291137 KF Annotated Reactive COC(=O)[C@](O)(c1cc2c(c3oc([C@]4(C)C[C@@H]4C)cc(=O)c13)C(=O)c1c(ccc([C@H]3C[C@](C)(N(C)C)[C@H](O[C@@H]4C[C@H](OC)[C@H](O)[C@@H](C)O4)[C@H](C)O3)c1O)C2=O)[C@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@@H]1O ZINC000169291418 KF Annotated Clean COC(=O)[C@@](O)(c1cc2c(c3oc([C@]4(C)C[C@@H]4C)cc(=O)c13)C(=O)c1c(ccc([C@H]3C[C@](C)(N(C)C)[C@H](O[C@@H]4C[C@H](OC)[C@H](O)[C@@H](C)O4)[C@H](C)O3)c1O)C2=O)[C@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@@H]1O ZINC000169291419 KF Annotated Clean C=C1Oc2cc(O)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@@H]4C#C/C=C\3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)c2NC1=O ZINC000169291474 KF Annotated Mild CC1=C(C)[C@@]2(C)C(C)[C@@]1(C)[C@H]1C(=O)N(OC[C@@H](O)C[N+](C)(C)C[C@@H](O)CON3C(=O)[C@@H]4[C@@H](C3=O)[C@@]3(C)C(C)=C(C)[C@@]4(C)C3C)C(=O)[C@H]12 ZINC000169291933 KF Annotated Bother CC1=C(C)[C@]2(C)C(C)[C@@]1(C)[C@@H]1C(=O)N(OC[C@@H](O)C[N+](C)(C)C[C@@H](O)CON3C(=O)[C@@H]4[C@@H](C3=O)[C@@]3(C)C(C)=C(C)[C@@]4(C)C3C)C(=O)[C@@H]12 ZINC000169291934 KF Annotated Bother CC1=C(C)[C@]2(C)C(C)[C@@]1(C)[C@H]1C(=O)N(OC[C@@H](O)C[N+](C)(C)C[C@@H](O)CON3C(=O)[C@@H]4[C@@H](C3=O)[C@@]3(C)C(C)=C(C)[C@@]4(C)C3C)C(=O)[C@H]12 ZINC000169291936 KF Annotated Bother CC1=C(C)[C@@]2(C)C(C)[C@@]1(C)[C@@H]1C(=O)N(OC[C@H](O)C[N+](C)(C)C[C@H](O)CON3C(=O)[C@H]4[C@@H](C3=O)[C@]3(C)C(C)=C(C)[C@]4(C)C3C)C(=O)[C@H]12 ZINC000169291937 KF Annotated Bother COc1cc2cc(c1Cl)N1CC[C@@](C)(O)C(=O)N[C@@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)[C@@H]2OC ZINC000169292169 KF Annotated Anodyne COc1cc2cc(c1Cl)N1CC[C@@](C)(O)C(=O)N[C@@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)[C@@H]2OC ZINC000169292170 KF Annotated Anodyne COc1cc2cc(c1Cl)N1CC[C@@](C)(O)C(=O)N[C@@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)[C@@H]2OC ZINC000169292171 KF Annotated Anodyne COc1cc2cc(c1Cl)N1CC[C@@](C)(O)C(=O)N[C@@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@@H]2OC ZINC000169292172 KF Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@H]5CO[C@]6(C)O[C@@H](O)/C(=C\C[C@@H]43)[C@H]56)C2)O[C@H](C)[C@H]1O ZINC000169292557 KF Annotated Anodyne CCOC(=O)[C@H](CO)NC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@]14C)[C@@H]32 ZINC000169292610 KF Annotated Anodyne CC[C@@H]1/C=C\[C@H](O)[C@H](C)OC(=O)[C@@]2(C)C=CC(=O)NC3=C2C(=O)c2c(cc(C)c(O)c2C(=O)CC1)C3=O ZINC000169292891 KF Annotated Mild C[C@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169293199 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)Nc3c(C)noc3C)C2)cc1 ZINC000169293472 KF Annotated Anodyne C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169293657 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C\[C@@H](C)[C@H]3C=C[C@H](O)[C@@H](COC(=O)C/C=C/[C@H]2C)O3)cc1 ZINC000169293994 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C/[C@@H](C)[C@H]3C=C[C@H](O)[C@@H](COC(=O)C/C=C\[C@H]2C)O3)cc1 ZINC000169293995 KF Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000169294083 KF Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000169294084 KF Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000169294085 KF Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000169294087 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)NC3CCCC3)C2)cc1 ZINC000169294141 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)NC3CCCC3)C2)cc1 ZINC000169294142 KF Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@H]2O[C@]3(COC(C)(C)O[C@@H]4[C@@H](O)[C@@H]5OC(C)(C)OC[C@H]5O[C@@H]4O3)[C@@H](OC(=O)/C=C/c3ccc(OC(C)=O)c(OC)c3)[C@@H]2O)ccc1OC(C)=O ZINC000169295075 KF Annotated Anodyne CC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169295200 KF Annotated Reactive CC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169295201 KF Annotated Reactive CC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169295202 KF Annotated Reactive CC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169295203 KF Annotated Reactive C/C1=C\[C@@H](O)C(=N/O)/C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169295401 KF Annotated Reactive C/C1=C/[C@@H](O)C(=N/O)/C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169295402 KF Annotated Reactive C/C1=C/[C@@H](O)C(=N/O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169295403 KF Annotated Reactive COCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169295545 KF Annotated Reactive COCCOCC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169295546 KF Annotated Reactive COCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169295547 KF Annotated Reactive COCCOCC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169295548 KF Annotated Reactive CS(=O)(=O)N(Cc1cccc(CN([C@@H](C(=O)O)c2ccccc2)S(C)(=O)=O)c1)[C@@H](C(=O)O)c1ccccc1 ZINC000169295945 KF Annotated Anodyne COc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4C[C@H]([C@@H]3C2=O)[C@@H](Br)[C@@H]4Br)cc1 ZINC000169296293 KF Annotated Reactive COc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1 ZINC000169296294 KF Annotated Reactive C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@@H](O)CO)[C@@H]3OC ZINC000169297533 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@@H](C[C@H](O)CO)[C@@H]3OC ZINC000169297582 KF Annotated Mild O=C(C[C@@H]1C/C=C/C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H]2CCCN2C1=O)NCCO ZINC000169298567 KF Annotated Anodyne CO/N=C1\C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC/C(C)=C\[C@H]1O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169299003 KF Annotated Reactive CO/N=C1\C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC/C(C)=C\[C@H]1O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169299004 KF Annotated Reactive CO/N=C1\C=C/C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC/C(C)=C\[C@H]1O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169299005 KF Annotated Reactive CO/N=C1\C=C\C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC/C(C)=C\[C@H]1O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169299006 KF Annotated Reactive Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)NCc3ccco3)C2)cc1 ZINC000169299234 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)NCc3ccco3)C2)cc1 ZINC000169299235 KF Annotated Anodyne COC1(OC)/C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC/C(C)=C\[C@H]1O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169299333 KF Annotated Reactive COC1(OC)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC/C(C)=C\[C@H]1O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169299335 KF Annotated Reactive COC1(OC)/C=C\C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC/C(C)=C\[C@H]1O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169299336 KF Annotated Reactive COC1(OC)/C=C/C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC/C(C)=C\[C@H]1O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169299337 KF Annotated Reactive Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4C[C@H]([C@@H]3C2=O)[C@@H](Br)[C@@H]4Br)cc1 ZINC000169299814 KF Annotated Reactive Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1 ZINC000169299816 KF Annotated Reactive O=C(c1ccc([N+](=O)[O-])o1)N1CCN(CC[C@]23O[C@@]4(CCN5CCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)CC1 ZINC000169300590 KF Annotated Bother O=C(c1ccc([N+](=O)[O-])o1)N1CCN(CC[C@@]23O[C@@]4(CCN5CCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)CC1 ZINC000169300592 KF Annotated Bother O=C(c1ccc([N+](=O)[O-])o1)N1CCN(CC[C@]23O[C@]4(CCN5CCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)CC1 ZINC000169300595 KF Annotated Bother O=C(c1ccc([N+](=O)[O-])o1)N1CCN(CC[C@]23O[C@@]4(CCN5CCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@H]53)CC1 ZINC000169300597 KF Annotated Bother CSCC[C@@H]1NC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)COC1=O ZINC000169301332 KF Annotated Anodyne CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)N1CCCN(c2ncccc2C(=O)N2CCC[C@@H]2C(N)=O)CC1 ZINC000169301418 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@@]23O[C@]2(C)O[C@@]34[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)[C@@]5(C)O[C@@H]5C)[C@]5(C)C[C@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2 ZINC000169301886 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@@]23O[C@]2(C)O[C@@]34[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)[C@@]5(C)O[C@@H]5C)[C@]5(C)C[C@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2 ZINC000169301887 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@]2(C)O[C@@]34[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)[C@@]5(C)O[C@@H]5C)[C@]5(C)C[C@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2 ZINC000169301888 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@]2(C)O[C@@]34[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)[C@@]5(C)O[C@@H]5C)[C@]5(C)C[C@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2 ZINC000169301889 KF Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccc(OC)c(OC)c2)N(N=O)[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000169301945 KF Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccc(OC)c(OC)c2)N(N=O)[C@@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000169301947 KF Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccc(OC)c(OC)c2)N(N=O)[C@@H](c2ccc(OC)c(OC)c2)[C@H](C(=O)OCC)S1(=O)=O ZINC000169301948 KF Annotated Anodyne COc1ccc(C(=O)COC(=O)[C@@H](CCCCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 ZINC000169302051 KF Annotated Anodyne COc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 ZINC000169302052 KF Annotated Anodyne COc1ccc(C(=O)COC(=O)[C@@H](CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 ZINC000169302053 KF Annotated Anodyne COc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 ZINC000169302054 KF Annotated Anodyne CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](OS(=O)(=O)O)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O ZINC000169302256 KF Annotated Anodyne COCCNC(=O)c1cc2c(c(-c3cccc(C#CC(C)(C)O)c3)n1)[C@@H](CCO)N([S@@](=O)C(C)(C)C)C2 ZINC000169303239 KF Annotated Mild COCCNC(=O)c1cc2c(c(-c3cccc(C#CC(C)(C)O)c3)n1)[C@@H](CCO)N([S@](=O)C(C)(C)C)C2 ZINC000169303240 KF Annotated Mild CCN1CCN(C2=C(NS(=O)(=O)c3ccc(Br)s3)C(=O)c3ccccc3C2=O)CC1 ZINC000169303359 KF Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)C(=O)[C@](C)(O)/C=C/[C@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000169303488 KF Annotated Mild CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1CCCN1CCCC1=O ZINC000169303571 KF Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CCCN1CCCC1=O ZINC000169303573 KF Annotated Anodyne C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@@H]3C[C@@H]4O[C@H](CO)[C@@H](O)C[C@@H]4O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C ZINC000169304149 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3C[C@@H]4O[C@H](CO)[C@@H](O)C[C@@H]4O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C ZINC000169304150 KF Annotated Mild CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2Cc2ccccc2)C(=O)C(=O)N1CCc1ccc(O)cc1 ZINC000169304323 KF Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCc2ccccc2)C(=O)C(=O)N1CCc1ccc(O)cc1 ZINC000169304821 KF Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@@H]1C[C@]2(OC(C)=O)[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000169304887 KF Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1Cl ZINC000169305129 KF Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1Cl ZINC000169305131 KF Annotated Anodyne CN1CCN(C(=O)c2cc3c(c(-c4cccc(C#CC(C)(C)O)c4)n2)[C@@H](CCO)N([S@@](=O)C(C)(C)C)C3)CC1 ZINC000169305202 KF Annotated Mild CN1CCN(C(=O)c2cc3c(c(-c4cccc(C#CC(C)(C)O)c4)n2)[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)CC1 ZINC000169305204 KF Annotated Mild C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)CC(C)C)[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000169305995 KF Annotated Reactive CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N(N=O)[C@H](c2ccc(OC)cc2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000169306002 KF Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N(N=O)[C@@H](c2ccc(OC)cc2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000169306004 KF Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N(N=O)[C@@H](c2ccc(OC)cc2)[C@H](C(=O)OCC)S1(=O)=O ZINC000169306006 KF Annotated Anodyne COCCOCCOCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306234 KF Annotated Reactive COCCOCCOCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306235 KF Annotated Reactive COCCOCCOCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306236 KF Annotated Reactive COCCOCCOCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306237 KF Annotated Reactive C/C1=C\[C@@H](OC(=O)CNC(=O)CCNC(=O)OC(C)(C)C)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306238 KF Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)CCNC(=O)OC(C)(C)C)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306239 KF Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)CCNC(=O)OC(C)(C)C)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306240 KF Annotated Reactive NC(=O)C12CC3C[C@@H](C1)C(NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)[C@@H](C3)C2 ZINC000169306258 KF Annotated Anodyne NC(=O)C12CC3C[C@@H](C1)C(NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)[C@H](C3)C2 ZINC000169306259 KF Annotated Anodyne NC(=O)C12CC3C[C@@H](C1)C(NC(=O)[C@H]1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)[C@@H](C3)C2 ZINC000169306260 KF Annotated Anodyne NC(=O)C12CC3C[C@@H](C1)C(NC(=O)[C@H]1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)[C@H](C3)C2 ZINC000169306262 KF Annotated Anodyne C/C1=C\[C@@H](OC(=O)CNC(=O)CNC(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306329 KF Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)CNC(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306330 KF Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)CNC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306331 KF Annotated Reactive C/C1=C\[C@@H](OC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306337 KF Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306338 KF Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306340 KF Annotated Reactive COCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306348 KF Annotated Reactive COCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306349 KF Annotated Reactive COCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306350 KF Annotated Reactive COCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306351 KF Annotated Reactive C=C1/C=C\C(=O)C(C)(C)/C=C\[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169306716 KF Annotated Mild C=C1/C=C/C(=O)C(C)(C)/C=C\[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169306720 KF Annotated Mild C=C1/C=C/C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169306721 KF Annotated Mild CCCc1ccc(N2CC(=O)N(Cc3cc4cnc(C(=O)N[C@H](C#N)CCCCN)nc4n3C)C2=O)cc1 ZINC000169306938 KF Annotated Mild Cn1c(CN2C(=O)CN(c3ccc(OCc4ccncc4)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169306956 KF Annotated Mild Cn1c(CN2C(=O)CN(c3ccc(Oc4ccccc4C(N)=O)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169306960 KF Annotated Mild Cn1c(CN2C(=O)CN(c3ccc(Oc4ccccc4)c(C(N)=O)c3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169306961 KF Annotated Mild COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000169307326 KF Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000169307328 KF Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000169307329 KF Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000169307331 KF Annotated Anodyne CCOC(C[C@H]1C[C@@H](C)C(=O)/C=C\C(C)=C/[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)OCC ZINC000169307908 KF Annotated Mild CCOC(C[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C\[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)OCC ZINC000169307911 KF Annotated Mild CCOC(C[C@H]1C[C@@H](C)C(=O)/C=C\C(C)=C\[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)OCC ZINC000169307913 KF Annotated Mild CCOC(C[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)OCC ZINC000169307915 KF Annotated Mild Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccc(I)cc1Cl)C(S(=O)(=O)O)=C2 ZINC000169307974 KF Annotated Mild O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccc(I)cc1Cl ZINC000169307982 KF Annotated Mild Nc1ccc(-c2ccc(N/N=C3\C(=O)c4c(N)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)cc2)cc1 ZINC000169307986 KF Annotated Mild Nc1ccc(-c2ccc(N/N=C3\C(=O)c4c(N)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)c(F)c2)cc1F ZINC000169307988 KF Annotated Mild O=C1COc2ccc(-n3cc(C[C@H](O)COCCOC[C@@H](O)Cc4ccc(-c5ccccc5)cc4)nn3)cc2N1 ZINC000169308002 KF Annotated Anodyne Cn1c(CN2CC(=O)N(c3ccc(Oc4ccccc4)cc3)CC2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169308027 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCCl)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308213 KF Annotated Reactive CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCCl)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308215 KF Annotated Reactive CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCCl)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308217 KF Annotated Reactive CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCCl)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308218 KF Annotated Reactive CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC ZINC000169308229 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC ZINC000169308231 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC ZINC000169308234 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC ZINC000169308235 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2cccnc2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308378 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2cccnc2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308380 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2cccnc2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308381 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2cccnc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308383 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=C2OCCCO2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308698 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=C2OCCCO2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308700 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=C2OCCCO2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308702 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=C2OCCCO2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308703 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN=[N+]=[N-])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308786 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN=[N+]=[N-])C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308787 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN=[N+]=[N-])C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308790 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN=[N+]=[N-])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308792 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO ZINC000169309041 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO ZINC000169309043 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO ZINC000169309045 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO ZINC000169309047 KF Annotated Mild C[C@@H]1CC[C@@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCN(C(=O)CO)CC5)nn4)nc32)CC1 ZINC000169309303 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCBr)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169309703 KF Annotated Reactive CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCBr)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169309705 KF Annotated Reactive CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCBr)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169309708 KF Annotated Reactive CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCBr)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169309709 KF Annotated Reactive COCCOCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169310481 KF Annotated Reactive COCCOCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169310483 KF Annotated Reactive COCCOCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169310485 KF Annotated Reactive COCCOCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169310488 KF Annotated Reactive N#CC1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(Cc1cn(-c3ccc([N+](=O)[O-])cc3)nn1)c1ccccc12 ZINC000169310528 KF Annotated Reactive N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(Cc1cn(-c3ccc([N+](=O)[O-])cc3)nn1)c1ccccc12 ZINC000169310531 KF Annotated Reactive COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)/C(=C(/CCCOc1ccccc1)NCCN1CCCCC1)C2=O ZINC000169310910 KF Annotated Mild C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000169311216 KF Annotated Mild C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000169311218 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C\c1cccc3c1CCN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169312253 KF Annotated Mild CC[C@@H]1/C=C\[C@H]([C@H](C)O)OC(=O)[C@@]2(C)C=CC(=O)NC3=C2C(=O)c2c(cc(C)c(O)c2C(=O)CC1)C3=O ZINC000169312938 KF Annotated Mild CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000169313673 KF Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O ZINC000169313777 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(Cl)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000169314218 KF Annotated Reactive CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O ZINC000169314269 KF Annotated Anodyne CC#CCN1c2ccccc2[C@@]23CCC(=O)N(CCCOC(C)C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13 ZINC000169314340 KF Annotated Mild CC#CCN1c2ccccc2[C@]23CCC(=O)N(CCCOC(C)C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13 ZINC000169314341 KF Annotated Mild COCCOCCCNC(=O)c1ccc2oc3ccc(C(=O)NCCCOCCOC)cc3c(=O)c2c1 ZINC000169315476 KF Annotated Bother C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C\c1cccc3c1CN(CC3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169315584 KF Annotated Mild CC(=O)O[C@@H]1[C@H](C)[C@@H](O)/C=C\O[C@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C(C)=C(NC(=O)/C=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O ZINC000169315620 KF Annotated Mild CC(=O)O[C@@H]1[C@H](C)[C@@H](O)/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C(C)=C(NC(=O)/C=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O ZINC000169315622 KF Annotated Mild CC(=O)O[C@@H]1[C@H](C)[C@@H](O)/C=C\O[C@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C(C)=C(NC(=O)/C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O ZINC000169315624 KF Annotated Mild CC(=O)O[C@@H]1[C@H](C)[C@@H](O)/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C(C)=C(NC(=O)/C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O ZINC000169315626 KF Annotated Mild CCN1CCN(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc(C(C)C)cc4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000169316044 KF Annotated Anodyne CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(C(C)C)cc4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000169316046 KF Annotated Anodyne C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)[C@@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@@H](O)C(C)C)[C@H]3O[C@]132 ZINC000169317561 KF Annotated Mild C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@@H](O)C(C)C)[C@H]3O[C@]132 ZINC000169317564 KF Annotated Mild C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)[C@@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@H](O)C(C)C)[C@H]3O[C@]132 ZINC000169317565 KF Annotated Mild C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@H](O)C(C)C)[C@H]3O[C@]132 ZINC000169317568 KF Annotated Mild CC[C@@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000169318115 KF Annotated Anodyne CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169320685 KF Annotated Mild CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(C)=O)[C@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O ZINC000169320715 KF Annotated Mild CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169320782 KF Annotated Mild CC(=O)OC[C@H]1O[C@H](OCCO[C@@H]2N=C(c3ccccc3)c3cc(Cl)ccc3NC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169321260 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@H](OCCO[C@H]2N=C(c3ccccc3)c3cc(Cl)ccc3NC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169321262 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](OCCO[C@@H]2N=C(c3ccccc3)c3cc(Cl)ccc3NC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169321264 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](OCCO[C@H]2N=C(c3ccccc3)c3cc(Cl)ccc3NC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169321265 KF Annotated Anodyne CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CCC(=O)O)[C@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O ZINC000169321601 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OCC[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)CC[C@@H](C)C[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169322621 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2OCC[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)CC[C@@H](C)C[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169322623 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OCC[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)CC[C@@H](C)C[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169322626 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2OCC[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)CC[C@@H](C)C[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169322629 KF Annotated Mild CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(=O)CCl)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169323352 KF Annotated Reactive Cc1c(Cl)ccc2c(/C=C3\NC(=O)N([C@@H](C(=O)NC(CO)CO)c4ccc(F)c(F)c4)C3=O)c[nH]c12 ZINC000169323975 KF Annotated Anodyne Cc1c(Cl)ccc2c(/C=C3\NC(=O)N([C@H](C(=O)NC(CO)CO)c4ccc(F)c(F)c4)C3=O)c[nH]c12 ZINC000169323976 KF Annotated Anodyne C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Br)cc4)cc3)C(=O)[C@@H]12 ZINC000169325190 KF Annotated Mild O=C(O)c1cc2ccc(-n3cc(CCCc4cn(-c5ccc6cc(C(=O)O)n(O)c6c5)nn4)nn3)cc2n1O ZINC000169325243 KF Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCN(C)C)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169325767 KF Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCCO)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169326394 KF Annotated Anodyne CCC(=O)NCCC(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169326815 KF Annotated Clean CCC(=O)NCCC(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169326818 KF Annotated Clean CCC(=O)NCCC(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169326821 KF Annotated Clean CCC(=O)NCCC(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169326824 KF Annotated Clean CSCC[C@H](N)CSSC[C@@H](Cc1ccsc1)C(=O)N[C@@H](C)C(=O)OC[C@H](COC(C)=O)OC(C)=O ZINC000169326937 KF Annotated Reactive CSCC[C@H](N)CSSC[C@H](Cc1ccsc1)C(=O)N[C@@H](C)C(=O)OC[C@H](COC(C)=O)OC(C)=O ZINC000169326939 KF Annotated Reactive C#CCNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32 ZINC000169327158 KF Annotated Mild CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCC=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169327984 KF Annotated Mild O=C(NC[C@@H]1C[C@@H]2C=C[C@@H]1C2)NS(=O)(=O)N1CCC(CCNC(=O)c2cccc3cccnc23)CC1 ZINC000169328177 KF Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCOC(C)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169328997 KF Annotated Anodyne N#CC1=C(N)N=C2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3N=CN2N=C1 ZINC000169330479 KF Annotated Reactive CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)CNC(=O)/C=C\C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000169330545 KF Annotated Anodyne C=C([C@@H](C[C@@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)[C@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O ZINC000169331146 KF Annotated Mild C=C([C@H](C[C@@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)[C@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O ZINC000169331147 KF Annotated Mild CO[C@@H]1[C@H](O[C@@H]2C[C@@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@@H](OC(C)=O)[C@@H](N(C)C)[C@@H]2OC(C)=O)O[C@H](C)[C@@H](OC)[C@]1(C)OC ZINC000169331164 KF Annotated Clean CO[C@H]1[C@@H](C)O[C@@H](O[C@@H]2C[C@@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@@H](OC(C)=O)[C@@H](N(C)C)[C@@H]2OC(C)=O)[C@@H](OC)[C@@]1(C)OC ZINC000169331165 KF Annotated Clean CO[C@@H]1[C@H](O[C@@H]2C[C@@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@@H](OC(C)=O)[C@@H](N(C)C)[C@@H]2OC(C)=O)O[C@@H](C)[C@@H](OC)[C@]1(C)OC ZINC000169331167 KF Annotated Clean CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@@H](OC(C)=O)[C@@H](N(C)C)[C@@H]2OC(C)=O)[C@@H](OC)[C@@]1(C)OC ZINC000169331169 KF Annotated Clean CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCC#N)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169331429 KF Annotated Mild CO[C@@H]1[C@H](O[C@@H]2C[C@@](C)(O)Cc3cc4c(c(OC(C)=O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@@H](OC(C)=O)[C@@H](N(C)C)[C@@H]2OC(C)=O)O[C@H](C)[C@@H](OC)[C@]1(C)OC ZINC000169331636 KF Annotated Clean CO[C@H]1[C@@H](C)O[C@@H](O[C@@H]2C[C@@](C)(O)Cc3cc4c(c(OC(C)=O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@@H](OC(C)=O)[C@@H](N(C)C)[C@@H]2OC(C)=O)[C@@H](OC)[C@@]1(C)OC ZINC000169331640 KF Annotated Clean CO[C@@H]1[C@H](O[C@@H]2C[C@@](C)(O)Cc3cc4c(c(OC(C)=O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@@H](OC(C)=O)[C@@H](N(C)C)[C@@H]2OC(C)=O)O[C@@H](C)[C@@H](OC)[C@]1(C)OC ZINC000169331644 KF Annotated Clean CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@@](C)(O)Cc3cc4c(c(OC(C)=O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@@H](OC(C)=O)[C@@H](N(C)C)[C@@H]2OC(C)=O)[C@@H](OC)[C@@]1(C)OC ZINC000169331648 KF Annotated Clean CCOc1ccc(C(=O)OC[C@H]2O[C@@H]3[C@H](Oc4nc(=N)ccn43)[C@@H]2OC(=O)c2ccc(OCC)cc2)cc1 ZINC000169331672 KF Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCC(OC)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169331680 KF Annotated Anodyne O=C(NC[C@@H]1C[C@@H]2C=C[C@@H]1C2)NS(=O)(=O)N1CCC(CCNC(=O)c2nc3ccccc3s2)CC1 ZINC000169331687 KF Annotated Anodyne CC[C@@H](C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C(C[C@@H](O)CO)/C(=C/NCCCC[C@@H](NC(C)=O)C(=O)O)C(=O)[C@]2(C)OC1=O ZINC000169332040 KF Annotated Mild CC[C@H](C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C(C[C@@H](O)CO)/C(=C/NCCCC[C@@H](NC(C)=O)C(=O)O)C(=O)[C@]2(C)OC1=O ZINC000169332042 KF Annotated Mild COc1cc2c(O[C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000169332087 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1/C(CO)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C ZINC000169332152 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1/C(CO)=C\[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C ZINC000169332153 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1/C(C=O)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C ZINC000169332157 KF Annotated Reactive C/C=C(/C)C(=O)O[C@@H]1/C(C=O)=C\[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C ZINC000169332159 KF Annotated Reactive CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169332193 KF Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)CCCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169332245 KF Annotated Anodyne CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1OC(=O)[C@]1(C)O[C@@H]1C)O4)C2(C)C ZINC000169332355 KF Annotated Anodyne CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(/C)[C@H]1OC(=O)[C@]1(C)O[C@@H]1C)O4)C2(C)C ZINC000169332356 KF Annotated Anodyne CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1OC(=O)[C@@]1(C)O[C@@H]1C)O4)C2(C)C ZINC000169332357 KF Annotated Anodyne CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(/C)[C@H]1OC(=O)[C@@]1(C)O[C@@H]1C)O4)C2(C)C ZINC000169332358 KF Annotated Anodyne C=C(C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C)[C@@H](C)O ZINC000169332364 KF Annotated Mild C=C(C(=O)O[C@@H]1/C(C)=C\[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C)[C@@H](C)O ZINC000169332366 KF Annotated Mild C=C(C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C)[C@H](C)O ZINC000169332367 KF Annotated Mild C=C(C(=O)O[C@@H]1/C(C)=C\[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C)[C@H](C)O ZINC000169332368 KF Annotated Mild CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O ZINC000169332474 KF Annotated Anodyne O=C(CCN1C(=O)[C@@H]2[C@@H]3C[C@H]([C@@H]2C1=O)[C@@H](Br)[C@@H]3Br)OCC(=O)c1ccccc1 ZINC000169332596 KF Annotated Reactive O=C(CCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O)OCC(=O)c1ccccc1 ZINC000169332599 KF Annotated Reactive O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@@H]2C1=O)[C@@H](Br)[C@@H]3Br)OCC(=O)c1ccccc1 ZINC000169332601 KF Annotated Reactive O=C(CCN1C(=O)[C@H]2[C@H]3C[C@@H]([C@@H](Br)[C@@H]3Br)[C@@H]2C1=O)OCC(=O)c1ccccc1 ZINC000169332604 KF Annotated Reactive CO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CCN)C[C@@H](C)[C@@H](O)/C=C\C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169333464 KF Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CCN)C[C@@H](C)[C@@H](O)/C=C\C=C\C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169333467 KF Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CCN)C[C@@H](C)[C@@H](O)/C=C/C=C\C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169333470 KF Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CCN)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169333472 KF Annotated Anodyne C[C@@H](N)[C@H](O)CCCCCCCCCCCCCCC(=O)CCCCCCC[C@@H](OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](N)CO ZINC000169333613 KF Annotated Anodyne O=C(C[C@H]1C/C=C/C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H]2CCCN2C1=O)NCCO ZINC000169333663 KF Annotated Anodyne C=C1[C@@H](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]23[C@@H](OC(C)=O)/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C\[C@H]3[C@@H]1O ZINC000169334352 KF Annotated Mild C=C1[C@@H](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]23[C@@H](OC(C)=O)/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000169334353 KF Annotated Mild C=C1[C@@H](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]23[C@@H](OC(C)=O)/C=C/[C@](C)(O)C(=O)[C@H](C)C/C=C\[C@H]3[C@@H]1O ZINC000169334354 KF Annotated Mild C=C1[C@@H](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]23[C@@H](OC(C)=O)/C=C/[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000169334355 KF Annotated Mild C[C@@H](O)[C@H]1/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@H]4C[C@]4(C)CCO1)[C@]2(C)[C@]31CO1 ZINC000169334447 KF Annotated Anodyne C[C@@H](O)[C@H]1/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@H]4C[C@]4(C)CCO1)[C@]2(C)[C@]31CO1 ZINC000169334449 KF Annotated Anodyne C[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)NCC(=O)OCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)[C@H]4CC[C@@]3(C1)[C@@H](C=O)O2 ZINC000169334450 KF Annotated Mild C[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)NCC(=O)OCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)[C@H]4CC[C@@]3(C1)[C@H](C=O)O2 ZINC000169334451 KF Annotated Mild CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@@H]2[C@@H](O)C(CC#N)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169335250 KF Annotated Mild CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@@H]2[C@@H](O)C(CC#N)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169335252 KF Annotated Mild CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@@H]2[C@@H](O)C(CC#N)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169335253 KF Annotated Mild CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@@H]2[C@@H](O)C(CC#N)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169335255 KF Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3/C[C@@](C)([C@@H](OC(C)=O)C[C@@H]3OC(C)=O)[C@@H](O)C(=O)C(=C1C)C2(C)C ZINC000169335668 KF Annotated Mild CC(=O)C1=C(O)/C(=C(\O)Nc2cc(NS(=O)(=O)c3ccccc3)cc(NS(=O)(=O)c3ccccc3)c2)C(=O)OC1=O ZINC000169336199 KF Annotated Reactive COc1cc([C@@H]2c3cc4c(c(O[C@@H]5O[C@H]6CO[C@@H](c7cccs7)O[C@H]6[C@H](O)[C@@H]5O)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000169336232 KF Annotated Anodyne COC1=C2C(=C[C@@H](OC)[C@@H]1OC)CC[C@H](NO[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)c1cc(=O)c(SC)ccc12 ZINC000169336672 KF Annotated Anodyne COC1=C2C(=C[C@H](OC)[C@@H]1OC)CC[C@H](NO[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)c1cc(=O)c(SC)ccc12 ZINC000169336674 KF Annotated Anodyne COC1=C2C(=C[C@@H](OC)[C@H]1OC)CC[C@H](NO[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)c1cc(=O)c(SC)ccc12 ZINC000169336675 KF Annotated Anodyne COC1=C2C(=C[C@H](OC)[C@H]1OC)CC[C@H](NO[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)c1cc(=O)c(SC)ccc12 ZINC000169336678 KF Annotated Anodyne CCOC(=O)N/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@@H]3CC[C@@H]12 ZINC000169337288 KF Annotated Reactive CCOC(=O)N/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@@H]3CC[C@@H]12 ZINC000169337291 KF Annotated Reactive COC(=O)Oc1cccc2c(=O)n(-c3cc(C(=O)N[C@@H](C(=O)N[C@@H]4C(=O)N5[C@@H](C(=O)O)C(C)(C)S[C@H]45)c4ccccc4)cc(-n4c(=O)oc5c(OC(=O)OC)cccc5c4=O)c3)c(=O)oc12 ZINC000169337968 KF Annotated Anodyne COC(=O)Oc1cccc2c(=O)n(-c3cc(C(=O)N[C@H](C(=O)N[C@@H]4C(=O)N5[C@@H](C(=O)O)C(C)(C)S[C@H]45)c4ccccc4)cc(-n4c(=O)oc5c(OC(=O)OC)cccc5c4=O)c3)c(=O)oc12 ZINC000169337971 KF Annotated Anodyne COC(=O)Oc1cccc2c(=O)n(-c3cc(C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N5[C@@H](C(=O)O)C(C)(C)S[C@H]45)c4ccccc4)cc(-n4c(=O)oc5c(OC(=O)OC)cccc5c4=O)c3)c(=O)oc12 ZINC000169337974 KF Annotated Anodyne COC(=O)Oc1cccc2c(=O)n(-c3cc(C(=O)N[C@H](C(=O)N[C@H]4C(=O)N5[C@@H](C(=O)O)C(C)(C)S[C@H]45)c4ccccc4)cc(-n4c(=O)oc5c(OC(=O)OC)cccc5c4=O)c3)c(=O)oc12 ZINC000169337979 KF Annotated Anodyne C/C1=C\C(=O)OC[C@]23CC[C@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/[C@H]4O[C@H](C1)O[C@@H]4C)[C@@]3(C)[C@]21CO1 ZINC000169338346 KF Annotated Anodyne C/C1=C/C(=O)OC[C@]23CC[C@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]4O[C@H](C1)O[C@@H]4C)[C@@]3(C)[C@]21CO1 ZINC000169338348 KF Annotated Anodyne CCCS(=O)(=O)Nc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cnc1OC ZINC000169338510 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CCc1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000169339654 KF Annotated Clean COC(=O)Oc1cccc(C(=O)N(CCCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)CC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)c1OC(=O)OC ZINC000169339930 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)c1OC(=O)OC ZINC000169339931 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)CC(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)c1OC(=O)OC ZINC000169339935 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)CC(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)c1OC(=O)OC ZINC000169339938 KF Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000169340015 KF Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000169340156 KF Annotated Anodyne COc1ccc(Cl)cc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1 ZINC000169340733 KF Annotated Anodyne CS(=O)(=O)CCOc1cnc(-c2nn(Cc3ccccc3F)c3c2CCC3)nc1Nc1ccncc1C(N)=O ZINC000169341691 KF Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000169342163 KF Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000169342165 KF Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000169342167 KF Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000169342168 KF Annotated Anodyne CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1 ZINC000169342749 KF Annotated Anodyne CC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1 ZINC000169342752 KF Annotated Anodyne O=C(NC[C@@H]1C[C@@H]2C=C[C@@H]1C2)NS(=O)(=O)N1CCC(CCNC(=O)c2ccc3ccccc3n2)CC1 ZINC000169343418 KF Annotated Anodyne COCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169344258 KF Annotated Reactive COCCOCCOCCOCC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C/C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169344259 KF Annotated Reactive COCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169344261 KF Annotated Reactive COCCOCCOCCOCC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C/C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169344263 KF Annotated Reactive O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(-c2ccccn2)c1O)CCNC(=O)c1cc(S(=O)(=O)O)cc(-c2ccccn2)c1O)c1cc(S(=O)(=O)O)cc(-c2ccccn2)c1O ZINC000169344797 KF Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCOCC1)NC(=O)OCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169345848 KF Annotated Mild CC[C@]1(O)C[C@@H]2C[C@H](c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NN)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3CCN(C2)C1 ZINC000169347034 KF Annotated Reactive CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)[C@@H](C)CC(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347178 KF Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)[C@H](C)CC(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347180 KF Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N(C)C)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347198 KF Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCCCN(C)C)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347219 KF Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NC[C@@H]2CCCO2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347229 KF Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCCc2c[nH]cn2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347249 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@@H](C[C@@H](O)CO)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169347753 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@@H](C[C@@H](O)CO)[C@@H]3OC ZINC000169347755 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@@H](C[C@H](O)CO)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169347756 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@@H](C[C@H](O)CO)[C@@H]3OC ZINC000169347757 KF Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCCNc2ccc([N+](=O)[O-])cn2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347940 KF Annotated Mild C=CCO[C@@H]1[C@@H](O)[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@@H](Oc2ccc(I)cc2)[C@@H]1O ZINC000169347942 KF Annotated Mild C=CCO[C@H]1[C@@H](O)[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@@H](Oc2ccc(I)cc2)[C@@H]1O ZINC000169347944 KF Annotated Mild C=CCO[C@H]1[C@@H](O)[C@H](Oc2ccc(I)cc2)O[C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000169347946 KF Annotated Mild C=CCO[C@@H]1[C@@H](O)[C@H](Oc2ccc(I)cc2)O[C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000169347948 KF Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NC[C@@H]2CCCN(C)C2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347959 KF Annotated Mild COC(CCNC1=C2NC(=O)/C(C)=C\C(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O)OC ZINC000169347976 KF Annotated Mild CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000169348053 KF Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)CC(C)C)C3=N1 ZINC000169348116 KF Annotated Anodyne O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)C(F)(F)[C@@H](O)[C@@H]1O ZINC000169349045 KF Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@H]1O[C@H](CO)C(F)(F)[C@@H](O)[C@@H]1O ZINC000169349047 KF Annotated Bother CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1Cl ZINC000169349228 KF Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)Cc1c[nH]c2ccccc12)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000169349786 KF Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)/C=C/c1ccc(F)cc1)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000169349789 KF Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)/C=C/c1ccc(OC)cc1)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000169349790 KF Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)/C=C/c1ccc(OC)c(OC)c1)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000169349791 KF Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)/C=C/c1ccc(F)cc1)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O ZINC000169350108 KF Annotated Mild CC1=NN(C(=O)c2cc3ccccc3oc2=O)C(=O)[C@@H]1CNc1c(O)cc(S(=O)(=O)O)c2ccccc12 ZINC000169351901 KF Annotated Anodyne CC1=NN(C(=O)c2cc3ccccc3oc2=O)C(=O)[C@H]1CNc1c(O)cc(S(=O)(=O)O)c2ccccc12 ZINC000169351903 KF Annotated Anodyne CCOC(=O)Cn1nc(-n2cc(COc3cc(C(F)(F)F)nc(N)n3)nn2)c2ccc(C(F)(F)F)nc21 ZINC000169351941 KF Annotated Anodyne CC(C)[C@@H](OCc1ccccc1)[C@@H](C)CO/N=C1\[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@H](O)[C@H]2O[C@@H]12 ZINC000169352942 KF Annotated Mild CC(C)[C@@H](OCc1ccccc1)[C@@H](C)CO/N=C1/[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@H](O)[C@H]2O[C@@H]12 ZINC000169352944 KF Annotated Mild CC(C)[C@H](OCc1ccccc1)[C@@H](C)CO/N=C1\[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@H](O)[C@H]2O[C@@H]12 ZINC000169352945 KF Annotated Mild CC(C)[C@H](OCc1ccccc1)[C@@H](C)CO/N=C1/[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@H](O)[C@H]2O[C@@H]12 ZINC000169352947 KF Annotated Mild CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCc3cc(C(N)=O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000169354141 KF Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCc3cc4c(cc3O2)CNC4=O)C1)S(=O)(=O)c1c(C)cccc1C ZINC000169354142 KF Annotated Anodyne CCCC[C@H](NC(=O)[C@@H]1[C@H]2C[C@@H]([C@H]3C[C@H]32)N1C(=O)[C@@H](NC(=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000169354276 KF Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C ZINC000169354326 KF Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc4[nH]nc(C)c34)C2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000169354390 KF Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccccc3[C@@]23CCC(=O)N(Cc2cc(OC)c(OC)c(OC)c2)C3=N1 ZINC000169354416 KF Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000169354523 KF Annotated Anodyne CC(=O)O[C@@H](C)[C@@H]1C2=C(C(=O)C[C@@]1(C)O)C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC3=O)c1O)C2=O ZINC000169354674 KF Annotated Mild CC(=O)O[C@H](C)[C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@H]([C@@H](C)OC(C)=O)[C@](C)(O)CC3=O)c1O)C2=O ZINC000169354675 KF Annotated Mild CC(=O)O[C@@H](C)[C@H]1C2=C(C(=O)C[C@@]1(C)O)C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC3=O)c1O)C2=O ZINC000169354676 KF Annotated Mild CC(=O)O[C@H](C)[C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@H]([C@@H](C)OC(C)=O)[C@](C)(O)CC3=O)c1O)C2=O ZINC000169354677 KF Annotated Mild COc1ccc(COC(=O)N/N=C2/C[C@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N([C@@H](C)c5ccccc5)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000169354748 KF Annotated Reactive COc1ccc(COC(=O)N/N=C2\C[C@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N([C@@H](C)c5ccccc5)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000169354749 KF Annotated Reactive C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@@H](C[C@@H](O)CO)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169355002 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@@H](C[C@@H](O)CO)[C@@H]3OC ZINC000169355003 KF Annotated Mild CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O ZINC000169355005 KF Annotated Anodyne C[C@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169355144 KF Annotated Anodyne COc1ccc(COC(=O)N/N=C2/C[C@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(c5ccc(F)cc5F)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000169355333 KF Annotated Reactive COc1ccc(COC(=O)N/N=C2\C[C@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(c5ccc(F)cc5F)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000169355334 KF Annotated Reactive CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCOCC3)C(=O)[C@H]24)cc1 ZINC000169355524 KF Annotated Anodyne CC(C)c1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCOCC3)C(=O)[C@H]24)cc1 ZINC000169355525 KF Annotated Anodyne CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCOCC3)C(=O)[C@H]24)cc1 ZINC000169355526 KF Annotated Anodyne CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCOCC3)C(=O)[C@H]24)cc1 ZINC000169355527 KF Annotated Anodyne CSc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCOCC3)C(=O)[C@H]24)c1 ZINC000169355679 KF Annotated Anodyne CSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCOCC3)C(=O)[C@H]24)c1 ZINC000169355680 KF Annotated Anodyne CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]3N(Cc4ccccc4)c4ccccc4[C@@]23C[C@@H]1C(=O)OC ZINC000169355733 KF Annotated Anodyne C=C1[C@H]2CC[C@@H]3[C@@](CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](OSOOO)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@]34C)(C2)[C@H]1O ZINC000169355819 KF Annotated Reactive C=C1[C@H]2CC[C@@H]3[C@@](CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OSOOO)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@]34C)(C2)[C@H]1O ZINC000169355820 KF Annotated Reactive COCCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169355838 KF Annotated Anodyne COCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169355839 KF Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000169355851 KF Annotated Anodyne CCC/C=C\c1ccc(CN2[C@@H](C(C)C)C(=O)N(Cc3cn(CCOCOC)nn3)CCS2(=O)=O)cc1 ZINC000169355883 KF Annotated Anodyne COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OCC[C@@H]1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1 ZINC000169356008 KF Annotated Mild COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N\OCC[C@@H]1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1 ZINC000169356009 KF Annotated Mild COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N/OCC[C@@H]1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1 ZINC000169356010 KF Annotated Mild COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/OCC[C@@H]1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1 ZINC000169356011 KF Annotated Mild O=C(C[C@H]1C/C=C/C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H]2CCCN2C1=O)NCCO ZINC000169356156 KF Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC/C2=C/[C@H]3[C@@H](C[C@H](OC(=O)/C=C/c4cn(C)cn4)[C@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@@H]3C(C)C)OC[C@@H](O)[C@H]1O ZINC000169356603 KF Annotated Anodyne O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(OS(=O)(=O)O)c2)C(=O)c2cc(O)c(OS(=O)(=O)O)cc2-3)-c2cc(OS(=O)(=O)O)c(O)cc21 ZINC000169356921 KF Annotated Clean COC(=O)[C@@]1(CCSC)N[C@@H](c2ccccc2F)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000169357016 KF Annotated Anodyne COC(=O)[C@]1(CCSC)N[C@@H](c2ccccc2F)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000169357017 KF Annotated Anodyne COC(=O)[C@@]1(CCSC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000169357018 KF Annotated Anodyne COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)nn2)cc1 ZINC000169357043 KF Annotated Mild COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)nn2)cc1 ZINC000169357044 KF Annotated Mild COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)nn2)cc1 ZINC000169357045 KF Annotated Mild C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@@H]4C#C/C=C\3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)c2NC1=O ZINC000169357306 KF Annotated Mild CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2ccccc2)/C=C\[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000169357579 KF Annotated Mild CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2ccccc2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000169357580 KF Annotated Mild CCC(=O)NCCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169357644 KF Annotated Clean CCC(=O)NCCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169357646 KF Annotated Clean CCC(=O)NCCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169357647 KF Annotated Clean CCC(=O)NCCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169357648 KF Annotated Clean C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169357664 KF Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@@H]1C[C@]2(OC(C)=O)[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1 ZINC000169357835 KF Annotated Anodyne C[C@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169358082 KF Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000169358198 KF Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC/C2=C/[C@H]3[C@@H](C[C@H](OC(=O)/C=C/c4cn(C)cn4)[C@]4(C)C=C[C@@]2(OCCO)O4)C(C)=CC[C@@H]3C(C)C)OC[C@@H](O)[C@H]1O ZINC000169358236 KF Annotated Anodyne O=C1C(c2ccc(O)c(OS(=O)(=O)O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(OS(=O)(=O)O)c2)C(=O)c2cc(O)c(OS(=O)(=O)O)cc2-3)-c2cc(O)c(O)cc21 ZINC000169358333 KF Annotated Clean CC[C@H](O)/C=C/C=C\C=C\C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)/C=C/C=C/C[C@H](O)/C(C)=C/C=C/CC[C@H](C)CC)[C@H](O)[C@@H](O)[C@H]1O ZINC000169358980 KF Annotated Anodyne CC[C@@H](O)/C=C/C=C\C=C\C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)/C=C/C=C/C[C@H](O)/C(C)=C/C=C/CC[C@H](C)CC)[C@H](O)[C@@H](O)[C@H]1O ZINC000169358981 KF Annotated Anodyne CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2COC[C@@H](O)CNCCCCCCCCCCNC[C@@H](O)COC[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12 ZINC000169359340 KF Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@@H](O)CNCCCCCCCCCCNC[C@@H](O)COC[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@H]34)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000169359341 KF Annotated Anodyne CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2COC[C@H](O)CNCCCCCCCCCCNC[C@@H](O)COC[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12 ZINC000169359343 KF Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCCCCCCCCCCNC[C@@H](O)COC[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@H]34)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000169359345 KF Annotated Anodyne C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@@H](CCO)[C@@H](O)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169359349 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@@H](CCO)[C@@H](O)[C@@H]3OC ZINC000169359350 KF Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H](C(=O)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 ZINC000169359458 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@@H](CCO)[C@H](O)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169359539 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@@H](CCO)[C@H](O)[C@@H]3OC ZINC000169359540 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@@H](C[C@@H](O)CO)[C@H](O)[C@@H]8OCC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169359697 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@@H](C[C@@H](O)CO)[C@H](O)[C@@H]3OCC ZINC000169359698 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@@H](C[C@H](O)CO)[C@H](O)[C@@H]8OCC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169359699 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@@H](C[C@H](O)CO)[C@H](O)[C@@H]3OCC ZINC000169359700 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@@H](C[C@@H](O)CO)[C@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169360014 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@@H](C[C@@H](O)CO)[C@H]3OC ZINC000169360015 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@@H](C[C@H](O)CO)[C@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169360016 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@@H](C[C@H](O)CO)[C@H]3OC ZINC000169360017 KF Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169360175 KF Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169360176 KF Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N2CCN(C)CC2)=C(NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169360177 KF Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N2CCN(C)CC2)=C(NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169360178 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(CO)cc2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169360621 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(CO)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169360622 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(CO)cc2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169360623 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(CO)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169360624 KF Annotated Mild CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)/C=C\COC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C ZINC000169360685 KF Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)/C=C\CCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C ZINC000169360811 KF Annotated Anodyne CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)C/C=C\C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169361005 KF Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169361006 KF Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)C/C=C/C=C\[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169361007 KF Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169361008 KF Annotated Mild CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H](CC1CCC1)NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccccc1 ZINC000169361455 KF Annotated Anodyne C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@H](C[C@H](O)CO)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169361535 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CO)[C@@H]3OC ZINC000169361536 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCC(=O)N2CCN(c3ccccc3)CC2)/C=C\C(C)=C/[C@@H]1CO ZINC000169361622 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCC(=O)N2CCN(c3ccccc3)CC2)/C=C/C(C)=C\[C@@H]1CO ZINC000169361623 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCC(=O)N2CCN(c3ccccc3)CC2)/C=C\C(C)=C\[C@@H]1CO ZINC000169361624 KF Annotated Mild CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H](CC1CCC1)NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)c1ccccc1 ZINC000169361651 KF Annotated Anodyne CC[C@H](O)/C=C/C=C/C=C/C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)/C=C/C=C/C[C@@H](O)/C(C)=C/C=C/CC[C@@H](C)CC)[C@H](O)[C@@H](O)[C@H]1O ZINC000169362025 KF Annotated Anodyne CC[C@H](O)/C=C/C=C/C=C/C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)/C=C/C=C/C[C@@H](O)/C(C)=C/C=C/CC[C@H](C)CC)[C@H](O)[C@@H](O)[C@H]1O ZINC000169362026 KF Annotated Anodyne CC[C@H](O)/C=C/C=C/C=C/C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)/C=C/C=C/C[C@H](O)/C(C)=C/C=C/CC[C@H](C)CC)[C@H](O)[C@@H](O)[C@H]1O ZINC000169362027 KF Annotated Anodyne COc1cc(/C=C/C(=O)O[C@H]2[C@@H](O)[C@@H]3C[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)C[C@@H]2N3C)cc(OC)c1OC ZINC000169362093 KF Annotated Anodyne CCC(=O)O[C@@H]1[C@@H](C)C[C@@]2(OC(C)=O)[C@@H]1[C@@H](OC(C)=O)[C@@]13CO[C@@](C)([C@@H]2OC(C)=O)[C@@H]1[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)C(C)C)C3=O ZINC000169362498 KF Annotated Anodyne CCC(=O)O[C@H]1[C@@H](C)C[C@@]2(OC(C)=O)[C@@H]1[C@@H](OC(C)=O)[C@@]13CO[C@@](C)([C@@H]2OC(C)=O)[C@@H]1[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)C(C)C)C3=O ZINC000169362499 KF Annotated Anodyne CCC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)C(C)C)C4=O ZINC000169362500 KF Annotated Anodyne CCC(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)C(C)C)C4=O ZINC000169362501 KF Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C\c1cccc(c1)CN(C)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169362535 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C(C)=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169362751 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C(C)=O)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169362752 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C(C)=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169362753 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C(C)=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169362754 KF Annotated Mild C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]3C[C@@H](O[C@H]3/C=C/[C@@H]3C[C@@]4(C)O[C@H]4[C@@H](O)O3)[C@@H](O)[C@@H](O)C1)O2 ZINC000169362824 KF Annotated Mild C/C=C\[C@H](C)[C@H]1O[C@@]1(C)[C@@H](O)[C@H]1COC(=O)[C@H](O)[C@@H](OC)[C@H](C)C(=O)[C@H](C)[C@@H](O)/C(C)=C\[C@H](C)C(=O)CC[C@@H](C)C1=O ZINC000169362844 KF Annotated Anodyne C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169363052 KF Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]5O[C@@H](O[C@H]5C)[C@H](O)/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@@]31CO1 ZINC000169363183 KF Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]5O[C@@H](O[C@H]5C)[C@H](O)/C(C)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@@]31CO1 ZINC000169363184 KF Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]5O[C@@H](O[C@H]5C)[C@H](O)/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@@]31CO1 ZINC000169363185 KF Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]5O[C@@H](O[C@H]5C)[C@H](O)/C(C)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@@]31CO1 ZINC000169363186 KF Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@@H](C#Cc3ccccc3)OS(C)(=O)=O)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169363868 KF Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C#Cc3ccccc3)OS(C)(=O)=O)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169363869 KF Annotated Mild CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(C)=O)[C@H]1OC(=O)C(C)C ZINC000169363893 KF Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)C[C@@H](C)CC/C=C\COC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C ZINC000169364491 KF Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)C[C@@H](C)CC/C=C\COC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@@]2(O)C(C)(C)C1=C3C ZINC000169364954 KF Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@@](C)(O)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000169365010 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169365024 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CN)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169365025 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169365026 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169365072 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCO)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169365074 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCO)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169365075 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCO)CCO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169365388 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCO)CCO)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169365389 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCO)CCO)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169365390 KF Annotated Mild CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@@]21CO1 ZINC000169365426 KF Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C/C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@@]21CO1 ZINC000169365427 KF Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C/C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@@]21CO1 ZINC000169365428 KF Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C\C=C/[C@@H]([C@@H](C)O)OCC[C@@]5(C)O[C@@H]5C(=O)OCC[C@@]2(CC1)[C@@]4(C)[C@@]31CO1 ZINC000169365456 KF Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C/C=C\[C@@H]([C@@H](C)O)OCC[C@@]5(C)O[C@@H]5C(=O)OCC[C@@]2(CC1)[C@@]4(C)[C@@]31CO1 ZINC000169365457 KF Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C\C=C\[C@@H]([C@@H](C)O)OCC[C@@]5(C)O[C@@H]5C(=O)OCC[C@@]2(CC1)[C@@]4(C)[C@@]31CO1 ZINC000169365458 KF Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C/C=C/[C@@H]([C@@H](C)O)OCC[C@@]5(C)O[C@@H]5C(=O)OCC[C@@]2(CC1)[C@@]4(C)[C@@]31CO1 ZINC000169365460 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)C(=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169365661 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)C(=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169365663 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)C(=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169365665 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)C(=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169365666 KF Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H](C(=O)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169365738 KF Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@](C)(O)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000169366169 KF Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H](C(=O)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000169366254 KF Annotated Mild COCC(=O)O[C@H]1[C@H](O)[C@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@H](C)[C@H]1OC ZINC000169366271 KF Annotated Mild COCC(=O)O[C@H]1[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@H](C)[C@H]1OC ZINC000169366272 KF Annotated Mild CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]([C@H]1C)[C@@H](OC(C)=O)[C@]13O[C@@]1(C)C(=O)O[C@H]3/C=C(\C)CC[C@H]2OC(C)=O ZINC000169366342 KF Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@@H](C#Cc3ccccc3)OS(C)(=O)=O)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 ZINC000169366423 KF Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C#Cc3ccccc3)OS(C)(=O)=O)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 ZINC000169366424 KF Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)NN(C)C)=C(NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169366717 KF Annotated Reactive CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)NN(C)C)=C(NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169366718 KF Annotated Reactive CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)NN(C)C)=C(NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169366719 KF Annotated Reactive CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)NN(C)C)=C(NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169366720 KF Annotated Reactive C=C1C[C@@]2(O)[C@H]3CC[C@]4(C)[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COCC=C[C@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@]2(C(=O)OC)O[C@H]12 ZINC000169366962 KF Annotated Mild C=C1C[C@@]2(O)[C@H]3CC[C@@]4(C)[C@@H]5C=CCOC[C@]5([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@]2(C(=O)OC)O[C@H]12 ZINC000169366963 KF Annotated Mild C=C1C[C@@]2(O)[C@@H]3CC[C@]4(C)[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COCC=C[C@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@]2(C(=O)OC)O[C@H]12 ZINC000169366964 KF Annotated Mild C=C1C[C@@]2(O)[C@@H]3CC[C@@]4(C)[C@@H]5C=CCOC[C@]5([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@]2(C(=O)OC)O[C@H]12 ZINC000169366966 KF Annotated Mild CC1=C[C@H]2O[C@@H]3[C@H](O)[C@H]4OC(=O)/C=C\C=C/[C@@H]5O[C@H](C/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)O[C@H]5C ZINC000169367163 KF Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)[C@H]4OC(=O)/C=C/C=C\[C@@H]5O[C@H](C/C(C)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)O[C@H]5C ZINC000169367164 KF Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)[C@H]4OC(=O)/C=C/C=C\[C@@H]5O[C@H](C/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)O[C@H]5C ZINC000169367165 KF Annotated Anodyne C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@@H](C[C@@H](O)C[C@@H](O)CO)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169367237 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@@H](C[C@@H](O)C[C@@H](O)CO)[C@@H]3OC ZINC000169367238 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@@H](C[C@@H](O)C[C@H](O)CO)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169367240 KF Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@@H](C[C@@H](O)C[C@H](O)CO)[C@@H]3OC ZINC000169367242 KF Annotated Mild CCCCN(C)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169367368 KF Annotated Anodyne CCC(=O)N[C@@H](C)C(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169367621 KF Annotated Clean CCC(=O)N[C@H](C)C(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169367622 KF Annotated Clean CCC(=O)N[C@@H](C)C(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169367623 KF Annotated Clean CCC(=O)N[C@H](C)C(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169367624 KF Annotated Clean C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000169367660 KF Annotated Mild C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000169367662 KF Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000169367664 KF Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000169367666 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169367770 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](C(C)=O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169367771 KF Annotated Clean CC(C)[C@@H]1OC(=O)/C=C/C=C\C=C/C=C\C=C/C[C@@H](O)[C@H](C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)/C=C\[C@@H]1C ZINC000169367778 KF Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C\C=C\C=C/C=C\C=C/C[C@@H](O)[C@H](C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)/C=C\[C@@H]1C ZINC000169367779 KF Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C\C=C/C=C\C[C@@H](O)[C@H](C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)/C=C\[C@@H]1C ZINC000169367780 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@H]2OCC[C@H]2C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169368029 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@H]2OCC[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169368030 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@H]2OCC[C@H]2C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169368031 KF Annotated Mild C=C1[C@@H]2[C@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(\C)CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@H]1OC(=O)CC)OC(=O)[C@@H]3C ZINC000169368467 KF Annotated Mild C=C1/C=C/[C@H](OC(=O)CCC)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@H](C)[C@H](OC(C)=O)[C@@H]1O[C@@H]12 ZINC000169368488 KF Annotated Reactive C/C1=C/[C@@H](C)C/C=C\[C@H]2[C@H](O)[C@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C\C(=O)[C@@H]1O ZINC000169368515 KF Annotated Mild C/C1=C/[C@@H](C)C/C=C\[C@H]2[C@H](O)[C@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C/C(=O)[C@@H]1O ZINC000169368516 KF Annotated Mild C/C1=C\[C@@H](C)C/C=C\[C@H]2[C@H](O)[C@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C\C(=O)[C@@H]1O ZINC000169368517 KF Annotated Mild C/C1=C\[C@@H](C)C/C=C\[C@H]2[C@H](O)[C@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C/C(=O)[C@@H]1O ZINC000169368518 KF Annotated Mild COc1cc2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000169368718 KF Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@@]3(C)CC(=O)[C@]4(O)C5=C(C=C[C@]4(O)C3)C(=O)c3c(ccc([C@H]4C[C@H]6O[C@H]7CC(=O)[C@H](C)O[C@H]7O[C@@H]6[C@@H](C)O4)c3O)C5=O)O[C@H]2C)C=CC1=O ZINC000169368971 KF Annotated Mild C=C1/C=C/[C@H](OC(=O)COC(=O)CC(C)C)[C@@]2(C)[C@@H](OC(C)=O)CC[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000169369054 KF Annotated Reactive CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCI)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169369067 KF Annotated Reactive CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCI)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169369068 KF Annotated Reactive CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCI)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169369069 KF Annotated Reactive CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCI)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169369070 KF Annotated Reactive CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC ZINC000169369142 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC ZINC000169369143 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC ZINC000169369144 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC ZINC000169369145 KF Annotated Mild COc1cc(/C=C/C(=O)O[C@@H]2C[C@H]3[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@@H](O)[C@@H](C2)N3C)cc(OC)c1OC ZINC000169369926 KF Annotated Anodyne COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3[C@H](O)[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@H](C2)N3C)cc(OC)c1OC ZINC000169369927 KF Annotated Anodyne C/C1=C\C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/[C@H]4O[C@H](C1)O[C@H]4C)[C@@]3(C)[C@]21CO1 ZINC000169370227 KF Annotated Anodyne C/C1=C/C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/[C@H]4O[C@H](C1)O[C@H]4C)[C@@]3(C)[C@]21CO1 ZINC000169370228 KF Annotated Anodyne C/C1=C\C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]4O[C@H](C1)O[C@H]4C)[C@@]3(C)[C@]21CO1 ZINC000169370229 KF Annotated Anodyne C/C1=C/C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]4O[C@H](C1)O[C@H]4C)[C@@]3(C)[C@]21CO1 ZINC000169370230 KF Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169370361 KF Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169370362 KF Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C/C(=O)[C@@H]2C[C@@H]2[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169370363 KF Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C/C(=O)[C@@H]2C[C@@H]2[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169370364 KF Annotated Mild C=C1[C@H](OC(C)=O)CC(=O)C(C)(C)/C=C\[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169370475 KF Annotated Mild CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)O[C@H](O)/C(=C\C[C@@H]43)[C@H]56)C2)O[C@H](C)[C@H]1O ZINC000169370617 KF Annotated Anodyne CC(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCc1ccccc1 ZINC000169370716 KF Annotated Mild CC(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)CCc1ccccc1 ZINC000169370717 KF Annotated Mild CC(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCc1ccccc1 ZINC000169370718 KF Annotated Mild CC(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)CCc1ccccc1 ZINC000169370719 KF Annotated Mild C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169370748 KF Annotated Mild CC(=O)Oc1ccc(C(=O)NCCCCN(CC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O ZINC000169371032 KF Annotated Anodyne CC(=O)Oc1ccc(C(=O)NCCCCN(CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O ZINC000169371033 KF Annotated Anodyne CC(=O)Oc1ccc(C(=O)NCCCCN(CC(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O ZINC000169371034 KF Annotated Anodyne CC(=O)Oc1ccc(C(=O)NCCCCN(CC(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O ZINC000169371035 KF Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C\C[C@](O)(CO)C[C@H](C)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000169371048 KF Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C\C[C@](O)(CO)C[C@H](C)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000169371049 KF Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C/C[C@](O)(CO)C[C@H](C)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000169371050 KF Annotated Mild COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@@H](C)C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)c1OC(=O)OC ZINC000169371085 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@H](C)C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)c1OC(=O)OC ZINC000169371086 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)c1OC(=O)OC ZINC000169371087 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@H](C)C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)c1OC(=O)OC ZINC000169371088 KF Annotated Anodyne C=CCO[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)/C=C(C)\C=C/C(=O)[C@H](C)C[C@@H]2CC=O)[C@H](O)[C@H]1N(C)C ZINC000169371112 KF Annotated Mild C=CCO[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)/C=C(C)\C=C\C(=O)[C@H](C)C[C@@H]2CC=O)[C@H](O)[C@H]1N(C)C ZINC000169371114 KF Annotated Mild C=CCO[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)/C=C(C)/C=C\C(=O)[C@H](C)C[C@@H]2CC=O)[C@H](O)[C@H]1N(C)C ZINC000169371115 KF Annotated Mild C=CCO[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)/C=C(C)/C=C/C(=O)[C@H](C)C[C@@H]2CC=O)[C@H](O)[C@H]1N(C)C ZINC000169371116 KF Annotated Mild CC(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)CC[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCc1ccccc1 ZINC000169371693 KF Annotated Anodyne CC(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)CC[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)CCc1ccccc1 ZINC000169371694 KF Annotated Anodyne CC(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)CC[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCc1ccccc1 ZINC000169371695 KF Annotated Anodyne CC(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)CC[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)CCc1ccccc1 ZINC000169371696 KF Annotated Anodyne CC[C@H]1O/C(O)=C\C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C(=O)OC)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169372110 KF Annotated Mild CC[C@H]1O/C(O)=C/C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C(=O)OC)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169372111 KF Annotated Mild CC[C@H]1O/C(O)=C\C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C(=O)OC)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169372112 KF Annotated Mild CC[C@H]1O/C(O)=C/C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C(=O)OC)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169372113 KF Annotated Mild CCC(=O)NCCOCCOCCNC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169372580 KF Annotated Clean CCC(=O)NCCOCCOCCNC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169372581 KF Annotated Clean CCC(=O)NCCOCCOCCNC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169372582 KF Annotated Clean CCC(=O)NCCOCCOCCNC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169372583 KF Annotated Clean CC[C@H]1O/C(O)=C\C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)CC[C@@H](C)C[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169372770 KF Annotated Mild CC[C@H]1O/C(O)=C/C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)CC[C@@H](C)C[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169372771 KF Annotated Mild CC[C@H]1O/C(O)=C\C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)CC[C@@H](C)C[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169372772 KF Annotated Mild CC[C@H]1O/C(O)=C/C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)CC[C@@H](C)C[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169372773 KF Annotated Mild CCC(=O)N[C@@H](C)C(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169373310 KF Annotated Clean CCC(=O)N[C@H](C)C(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169373311 KF Annotated Clean CCC(=O)N[C@@H](C)C(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169373312 KF Annotated Clean CCC(=O)N[C@H](C)C(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169373313 KF Annotated Clean CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)C(N5CC5)=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000169373441 KF Annotated Mild CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)C(N5CC5)=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000169373442 KF Annotated Mild CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)C(N5CC5)=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000169373443 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C\c1ccccc1CN(C)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169373564 KF Annotated Mild CCO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(CO)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000169373621 KF Annotated Anodyne CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(NCCO)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169373646 KF Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(NCCO)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169373647 KF Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(NCCO)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169373648 KF Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(NCCO)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169373649 KF Annotated Mild CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)[C@@H](C)N(O)[C@@H]12)C(C)C ZINC000169568722 KF Annotated Anodyne COC[C@@]12CC[C@H](OC)[C@]34[C@H]5C[C@]6(O)[C@@H](OC(=O)c7ccccc7)[C@@H]5C(=C[C@H]6OC)[C@H]([C@@H](OC)[C@@H]13)[C@@H]4N(C)C2 ZINC000169615280 KF Annotated Anodyne COC[C@]12CC[C@H](OC)[C@]34[C@H]5C[C@]6(O)[C@@H](OC(=O)c7ccccc7)[C@@H]5C(=C[C@H]6OC)[C@H]([C@@H](OC)[C@@H]13)[C@@H]4N(C)C2 ZINC000169615281 KF Annotated Anodyne COC[C@@]12CC[C@@H](OC)[C@@]34[C@H]([C@H](C5=C[C@@H](OC)[C@@]6(O)C[C@@H]3[C@@H]5[C@H]6OC(=O)c3ccccc3)[C@@H](OC)[C@@H]14)N(C)C2 ZINC000169615282 KF Annotated Anodyne COC[C@]12CC[C@@H](OC)[C@@]34[C@H]([C@H](C5=C[C@@H](OC)[C@@]6(O)C[C@@H]3[C@@H]5[C@H]6OC(=O)c3ccccc3)[C@@H](OC)[C@H]41)N(C)C2 ZINC000169615283 KF Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1N1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2)c2cc(Br)c([N+](=O)[O-])cc21 ZINC000169617425 KF Annotated Mild CC(=O)O[C@H]1CO[C@@H](N2C(=O)/C(=N\Nc3ccc([N+](=O)[O-])cc3)c3cc(Br)c([N+](=O)[O-])cc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169617427 KF Annotated Mild C=CC(C)(C)CO[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](O)[C@]3(C)C[C@H]3[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@H](OC(C)=O)[C@@H]1O ZINC000169636577 KF Annotated Mild C=CC(C)(C)CO[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](O)[C@]3(C)C[C@@H]3[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@H](OC(C)=O)[C@@H]1O ZINC000169636578 KF Annotated Mild C=CC(C)(C)CO[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](O)[C@]3(C)C[C@H]3[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@@H](O)[C@H](OC(C)=O)[C@@H]1O ZINC000169636579 KF Annotated Mild C=CC(C)(C)CO[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](O)[C@]3(C)C[C@@H]3[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@@H](O)[C@H](OC(C)=O)[C@@H]1O ZINC000169636580 KF Annotated Mild CCCCO[C@@H]1O[C@@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@H]1OC(=O)CCC ZINC000169636799 KF Annotated Anodyne CCCCO[C@@H]1O[C@@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@H]1OC(=O)CCC ZINC000169636800 KF Annotated Anodyne CCCCO[C@@H]1O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@H]1OC(=O)CCC ZINC000169636801 KF Annotated Anodyne CCCCO[C@@H]1O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@H]1OC(=O)CCC ZINC000169636802 KF Annotated Anodyne CCC[C@@]1(C)CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O1 ZINC000169636803 KF Annotated Anodyne CCC[C@@]1(C)CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O1 ZINC000169636804 KF Annotated Anodyne CCC[C@@]1(C)CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O1 ZINC000169636805 KF Annotated Anodyne CCC[C@@]1(C)CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O1 ZINC000169636806 KF Annotated Anodyne CO[C@H]1[C@H](CO)O[C@@H](O[C@@H](CC[C@@H](C)[C@H]2C[C@H](O)[C@H]3[C@]4(O)C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@@H]1O ZINC000169638031 KF Annotated Anodyne CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1C[C@@H](O)[C@@H]2[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000169638059 KF Annotated Mild CCC(=O)O[C@@H]1[C@@]2(OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)C[C@]24O[C@@]2(C)O[C@@]5([C@@H]6C[C@@](C)(C(=O)c7ccoc76)[C@@H](CC(=O)OC)[C@@]15O2)[C@@]41COC(=O)C[C@H]13 ZINC000169638433 KF Annotated Anodyne COC1=C[C@]23C[C@@H]([C@@H]4CC[C@]56C=C(OC)[C@@H](O)[C@H]5c5cc7c(cc5CCN46)OCO7)C(=O)N2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4 ZINC000169638573 KF Annotated Anodyne CC(=O)O[C@H]1C[C@H](C)[C@@]23C[C@]4(C)[C@@H](C)[C@H]5C(=O)O[C@@](C)(O[C@]4(OC[C@@]24C=CC(=O)OC(C)(C)[C@H]14)O3)[C@H]5OC(C)=O ZINC000169642725 KF Annotated Anodyne COC(=O)[C@]1([C@@H]2CCC(=O)O2)CC(=O)c2c(O)cc(C)c(-c3c(C)cc(O)c4c3O[C@@](C(=O)OC)([C@@H]3CCC(=O)O3)CC4=O)c2O1 ZINC000169646584 KF Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(COC(=O)C2)O[C@@]2(C)C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@@H](O)[C@]3(C)O)[C@@]12C ZINC000169647991 KF Annotated Anodyne COC(=O)[C@H]1O[C@@]12[C@](C)(C(=O)c1ccoc1)CC[C@@H]1[C@](C)(O)[C@@]3(C=CC(=O)OC3(C)C)CC(=O)[C@]12C ZINC000169648164 KF Annotated Anodyne COC(=O)/C=C1\C[C@H]2O[C@@](O)(C1)[C@H](C)C(=O)O[C@H]1C[C@@H](C=C(C)C)O[C@@H](C[C@]3(O)O[C@H](CC[C@H]2O)[C@@H](C)[C@]2(O)CC[C@@H](C)C(=O)[C@@H]32)[C@H]1C ZINC000169653670 KF Annotated Anodyne CON1C(=O)[C@@]2(C[C@@H]3N=C([C@H](C)C[C@@H]4C(=O)O[C@H]5C[C@H](C)[C@@H](CO)[C@H]54)[C@@H]4C[C@H]2OC[C@H]34)c2ccccc21 ZINC000169653965 KF Annotated Anodyne CC(=O)OCC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@H]3CC(C)(C)C(=O)[C@@H]3C[C@]1(OC(C)=O)[C@@H]2OC(C)=O ZINC000169659055 KF Annotated Anodyne C=C(C)[C@H]1CC[C@]2(C)[C@@H](OC(=O)[C@H]3N(C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](O)C(C)C)C[C@@H](O)[C@@]3(C)O)CC[C@](C)(O)[C@H]2C1 ZINC000169662286 KF Annotated Mild CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](C(C)C)CC[C@]3(C)[C@@H](OC(C)=O)CC[C@](C)(O)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169672987 KF Annotated Anodyne C=C1/C=C\[C@H](OC(=O)CCC)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@](C)(O)[C@H](OC(=O)CCC)[C@@H]1O[C@@H]12 ZINC000169673744 KF Annotated Reactive CC(C)[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1([C@]45c6ccccc6N[C@H]4N4C(=O)[C@@]6(C(C)C)SS[C@@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O ZINC000169674963 KF Annotated Reactive CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(C)=O)[C@@H]1OC(=O)C(C)C ZINC000169675970 KF Annotated Anodyne CCOC(=O)[C@@H]1CC(=O)O[C@H](C)C/C=C\C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000169676949 KF Annotated Mild in-man CCOC(=O)[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000169676950 KF Annotated Mild in-man CCOC(=O)[C@@H]1CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000169676951 KF Annotated Mild in-man CCOC(=O)[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000169676952 KF Annotated Mild in-man N#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccc(-n4ccnc4)cc3Cl)C2)n1 ZINC000169684967 KF Annotated Mild N#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN(C5CC5)CC4)cc3Cl)C2)n1 ZINC000169685007 KF Annotated Mild N#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1 ZINC000169685009 KF Annotated Mild COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N(c2cn(C)c(=O)n(C)c2=O)C3=O)c(OC)n1 ZINC000169685073 KF Annotated Anodyne COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cn(C)c(=O)n(C)c2=O)C3=O)c(OC)n1 ZINC000169685074 KF Annotated Anodyne Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1cc(Cl)cc(S(=O)(=O)O)c1C(=O)O ZINC000169685996 KF Annotated Clean CC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)c3cccc(OC(F)(F)F)c3)c2)c2cncnc21 ZINC000169686157 KF Annotated Anodyne CS(=O)(=O)c1cccc(CC(=O)Nc2cncc(C(=O)c3cn(C45CC(C4)C5)c4nc(N)ncc34)c2)c1 ZINC000169686344 KF Annotated Anodyne CC(C)(C)CCn1c(=O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c(O)c2cccn21 ZINC000169686363 KF Annotated Anodyne Cc1c(C#CCNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)ccc2ncc(NCCCN(C)C)nc12 ZINC000169687926 KF Annotated Mild CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc3c(cc2Cl)N2CCCCC=C2NS3(=O)=O)c1 ZINC000169687976 KF Annotated Anodyne COc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1 ZINC000169689988 KF Annotated Reactive COc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1 ZINC000169689990 KF Annotated Reactive C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@@]4(CO)[C@@H](O)[C@@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@@H](C)[C@@H]2OC(=O)/C=C/c1ccccc1 ZINC000169692879 KF Annotated Mild C=C(C)[C@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@@]4(CO)[C@@H](O)[C@@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@@H](C)[C@@H]2OC(=O)/C=C/c1ccccc1 ZINC000169692880 KF Annotated Mild C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@@]4(CO)[C@@H](O)[C@@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@@H](C)[C@@H]2OC(=O)/C=C/c1ccccc1 ZINC000169692881 KF Annotated Mild C=C(C)[C@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@@]4(CO)[C@@H](O)[C@@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@@H](C)[C@@H]2OC(=O)/C=C/c1ccccc1 ZINC000169692882 KF Annotated Mild CCOc1ccc([C@@H]2[C@@H](C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000169693325 KF Annotated Anodyne CCOc1ccc([C@H]2[C@@H](C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000169693326 KF Annotated Anodyne CCOc1ccc([C@@H]2[C@H](C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000169693327 KF Annotated Anodyne CCOc1ccc([C@H]2[C@H](C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000169693328 KF Annotated Anodyne CC(=O)N[C@@H](CCCCN1C(=O)C(=O)[C@@H](C(=O)NCc2ccc(Cl)c(Cl)c2)[C@@H]1c1cccc2c1OCO2)C(=O)O ZINC000169693719 KF Annotated Anodyne CC(=O)N[C@H](CCCCN1C(=O)C(=O)[C@@H](C(=O)NCc2ccc(Cl)c(Cl)c2)[C@@H]1c1cccc2c1OCO2)C(=O)O ZINC000169693720 KF Annotated Anodyne CC(=O)N[C@@H](CCCCN1C(=O)C(=O)[C@H](C(=O)NCc2ccc(Cl)c(Cl)c2)[C@@H]1c1cccc2c1OCO2)C(=O)O ZINC000169693721 KF Annotated Anodyne CC(=O)N[C@H](CCCCN1C(=O)C(=O)[C@H](C(=O)NCc2ccc(Cl)c(Cl)c2)[C@@H]1c1cccc2c1OCO2)C(=O)O ZINC000169693722 KF Annotated Anodyne C=C1[C@@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@H]3[C@@H]1O ZINC000169694041 KF Annotated Mild C=C1[C@@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000169694042 KF Annotated Mild C=C1[C@@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@H]3[C@@H]1O ZINC000169694043 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(N3CCCCC3)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 ZINC000169694124 KF Annotated Mild COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000169697523 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCOCC1 ZINC000169699105 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699107 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CCF)C1CCCCC1)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699136 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1CCF)C1CCCCC1)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699137 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCCF)C1CCCCC1)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699140 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCCF)C1CCCCC1)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699141 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)c1cccc(C(=O)NC)c1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699157 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)c1cccc(C(=O)NC)c1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699158 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C(C)(C)C)C1(C)CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699177 KF Annotated Mild C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCC[C@H]1CO ZINC000169699192 KF Annotated Mild C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCC[C@H]1CO ZINC000169699194 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCC[C@H]1CO ZINC000169699196 KF Annotated Mild C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCC[C@H]1CO ZINC000169699198 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699229 KF Annotated Mild COc1ccc(CCOC(=O)[C@@H](N)C(C)C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 ZINC000169699237 KF Annotated Anodyne Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N[C@@H](CCC(=O)OC[C@@H](O)CO)C(=O)OC[C@@H](O)CO)c[nH]4)c3)cc2)c1 ZINC000169699245 KF Annotated Anodyne Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N[C@@H](CCC(=O)OC[C@H](O)CO)C(=O)OC[C@@H](O)CO)c[nH]4)c3)cc2)c1 ZINC000169699246 KF Annotated Anodyne Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N[C@@H](CCC(=O)OC[C@@H](O)CO)C(=O)OC[C@H](O)CO)c[nH]4)c3)cc2)c1 ZINC000169699247 KF Annotated Anodyne Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N[C@@H](CCC(=O)OC[C@H](O)CO)C(=O)OC[C@H](O)CO)c[nH]4)c3)cc2)c1 ZINC000169699248 KF Annotated Anodyne N=C[C@@H](NC(=O)c1nc(-c2cc(F)ccc2F)sc1N)/C(=N/CC(F)F)N1CCC[C@@H](O)CC1 ZINC000169699286 KF Annotated Mild N=C[C@H](NC(=O)c1nc(-c2cc(F)ccc2F)sc1N)/C(=N/CC(F)F)N1CCC[C@@H](O)CC1 ZINC000169699287 KF Annotated Mild CCN1C(=O)[C@@]2(c3ccccc31)[C@@H](C(=O)c1cc3ccccc3o1)C(=O)C(=O)N2CCCN1CCOCC1 ZINC000169700586 KF Annotated Anodyne CCN1C(=O)[C@]2(c3ccccc31)[C@H](C(=O)c1cc3ccccc3o1)C(=O)C(=O)N2CCCN1CCOCC1 ZINC000169700587 KF Annotated Anodyne CC(C)(O)CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1CCC(F)(F)F ZINC000169701793 KF Annotated Anodyne Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000169701853 KF Annotated Anodyne Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000169701854 KF Annotated Anodyne CS(=O)(=O)n1cc2c(n1)CN([C@H]1C[C@H](N)[C@H](c3cc(F)ccc3F)N(Cc3cncc4cccnc34)C1)C2 ZINC000169702003 KF Annotated Anodyne CC(C)CN([C@@H](CCCCNC(=O)[C@H](CC1=C2C=CC=C[C@@H]2CC=C1)NC(=O)N1CCOCC1)C(N)=O)S(=O)(=O)c1ccc(N)cc1 ZINC000169702519 KF Annotated Anodyne CC(C)CN([C@H](CCCCNC(=O)[C@H](CC1=C2C=CC=C[C@@H]2CC=C1)NC(=O)N1CCOCC1)C(N)=O)S(=O)(=O)c1ccc(N)cc1 ZINC000169702520 KF Annotated Anodyne CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Br)NC(=O)C1=NC[C@@H](C)N=C1)S(=O)(=O)c1ccc(N)cc1 ZINC000169702529 KF Annotated Anodyne CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Br)NC(=O)C1=NC[C@H](C)N=C1)S(=O)(=O)c1ccc(N)cc1 ZINC000169702530 KF Annotated Anodyne Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN3CCC(=O)N3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C ZINC000169702582 KF Annotated Anodyne C[C@@H]1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(CCCn4ccnn4)cc3)CC2)CC1 ZINC000169703279 KF Annotated Anodyne C[C@H]1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(CCCn4ccnn4)cc3)CC2)CC1 ZINC000169703280 KF Annotated Anodyne CC[C@@H]1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(CCn4ccnn4)cc3)CC2)CC1 ZINC000169703283 KF Annotated Anodyne CC[C@H]1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(CCn4ccnn4)cc3)CC2)CC1 ZINC000169703284 KF Annotated Anodyne COc1cc(-c2cc(C(=O)N[C@@H]3CC[C@@H](NC(=O)C(C)(C)CN4CCCC4)CC3)c3c(N)ncnn23)ccn1 ZINC000169704053 KF Annotated Anodyne CCOC(=O)N1CCC(N2CC[C@@H]2C(=O)N2C[C@H](Sc3ccccc3OC)C[C@H]2C(=O)NC2(C#N)CC2)CC1 ZINC000169705314 KF Annotated Mild CCOC(=O)N1CCC(N2CC[C@H]2C(=O)N2C[C@H](Sc3ccccc3OC)C[C@H]2C(=O)NC2(C#N)CC2)CC1 ZINC000169705315 KF Annotated Mild COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cn(C)c(=O)n(C)c1=O)C2=O ZINC000169705675 KF Annotated Anodyne COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cn(C)c(=O)n(C)c1=O)C2=O ZINC000169705676 KF Annotated Anodyne CN(C)S(=O)(=O)[C@@H]1CCN(c2ncnc3c2c(-c2cnn(C)c2-c2ccc(Cl)c(F)c2)nn3C)C1 ZINC000169706086 KF Annotated Anodyne CN(C)S(=O)(=O)[C@H]1CCN(c2ncnc3c2c(-c2cnn(C)c2-c2ccc(Cl)c(F)c2)nn3C)C1 ZINC000169706087 KF Annotated Anodyne CN(C)S(=O)(=O)[C@@H]1CCN(c2ncnc3c2c(-c2cnn(C)c2-c2ccc(C4CC4)cc2)nn3C)C1 ZINC000169706093 KF Annotated Anodyne CN(C)S(=O)(=O)[C@H]1CCN(c2ncnc3c2c(-c2cnn(C)c2-c2ccc(C4CC4)cc2)nn3C)C1 ZINC000169706094 KF Annotated Anodyne CC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C(F)(F)F)cc3)c2)c2cncnc21 ZINC000169707796 KF Annotated Anodyne CC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cncnc21 ZINC000169707798 KF Annotated Anodyne O=C(Nc1cncc(C(=O)c2cn(C(CO)CO)c3ncncc23)c1)c1cccc(OC(F)(F)F)c1 ZINC000169707828 KF Annotated Anodyne O=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1cncc(C(=O)c2cn(C(CO)CO)c3ncncc23)c1 ZINC000169707834 KF Annotated Anodyne O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cncc(C(=O)c2cn(C(CO)CO)c3ncncc23)c1 ZINC000169707836 KF Annotated Anodyne O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1cncc(C(=O)c2cn(C(CO)CO)c3ncncc23)c1 ZINC000169707837 KF Annotated Anodyne O=C(Nc1cncc(C(=O)c2cn(C(CO)CO)c3ncncc23)c1)c1cc(F)cc(C(F)(F)F)c1 ZINC000169707838 KF Annotated Anodyne O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cncc(C(=O)c2cn(C3(CO)COC3)c3ncncc23)c1 ZINC000169707854 KF Annotated Anodyne COCC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cnc(N)nc21 ZINC000169708055 KF Annotated Anodyne COCC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C(F)(F)F)cn3)c2)c2cnc(N)nc21 ZINC000169708057 KF Annotated Anodyne CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C(F)(F)F)cn3)c2)c2cnc(N)nc21 ZINC000169708066 KF Annotated Anodyne CC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)c(C(F)(F)F)c3)c2)c2cncnc21 ZINC000169708080 KF Annotated Mild Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CNS(C)(=O)=O)c12 ZINC000169708351 KF Annotated Anodyne Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CNS(C)(=O)=O)c12 ZINC000169708352 KF Annotated Anodyne O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)N1CCN(C(=O)c2cccs2)CC1 ZINC000169708440 KF Annotated Anodyne CN(C)CCn1cnc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21 ZINC000169710209 KF Annotated Mild O=C(NCC#Cc1ccc2ncc3ncn([C@@H]4CCNC4)c3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000169710215 KF Annotated Mild O=C(NCC#Cc1ccc2ncc3ncn([C@@H]4CCNC4)c3c2c1)c1cccn([C@H](CO)c2ccccc2)c1=O ZINC000169710250 KF Annotated Mild O=C(NCC#Cc1ccc2ncc3ncn([C@H]4CCNC4)c3c2c1)c1cccn([C@H](CO)c2ccccc2)c1=O ZINC000169710251 KF Annotated Mild O=C(NCC#Cc1ccc2ncc3ncn(CCO)c3c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O ZINC000169710258 KF Annotated Mild CN(C)Cc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C ZINC000169710284 KF Annotated Mild COc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C ZINC000169710290 KF Annotated Mild COCc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C ZINC000169710292 KF Annotated Mild CN(C)CCc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C ZINC000169710295 KF Annotated Mild Cc1nc(C(=O)NCCN(C)S(C)(=O)=O)c(O)c2cc(-c3ccccc3)c(=O)n(Cc3ccccc3)c12 ZINC000169711016 KF Annotated Anodyne O=C(O)CCNC(=O)c1ncc2c(cc(-c3ccc(N4CCOCC4)cc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711032 KF Annotated Anodyne Cc1cc(CN2CC[C@@H](O)C2)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O ZINC000169711365 KF Annotated Anodyne N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCN([C@@H]3CCOC3)CC2)c1 ZINC000169711896 KF Annotated Mild N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCN([C@H]3CCOC3)CC2)c1 ZINC000169711897 KF Annotated Mild N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCC(N[C@@H]3CCS(=O)(=O)C3)CC2)c1 ZINC000169711904 KF Annotated Mild N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCC(N[C@H]3CCS(=O)(=O)C3)CC2)c1 ZINC000169711905 KF Annotated Mild N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCC(N[C@@H]3C[C@H](O)C3)CC2)c1 ZINC000169711911 KF Annotated Mild CO[C@@H]1CCN(C2CN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C2)C1 ZINC000169711915 KF Annotated Mild CO[C@H]1CCN(C2CN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C2)C1 ZINC000169711916 KF Annotated Mild COC(=O)N[C@@H]1CN(C2CN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C2)C[C@H]1C ZINC000169711917 KF Annotated Mild [C-]#[N+]c1cnc2c(NCC)nc(Nc3cc(C#N)cc(N4CC[C@@H](NC(=O)OC)[C@H](O)C4)c3Cl)nn12 ZINC000169711948 KF Annotated Mild [C-]#[N+]c1cnc2c(NCC)nc(Nc3cc(C#N)cc(N4CC[C@H](NC(=O)OC)[C@@H](O)C4)c3Cl)nn12 ZINC000169711949 KF Annotated Mild CN1CCN(CCCNC(=O)CC/C=C/c2c(CCCCC(=O)NCCCN3CCN(C)CC3)c(O)c3cccc(O)c3c2O)CC1 ZINC000169716757 KF Annotated Anodyne C=C1C[C@@]2(O)[C@@H]3CC[C@]4(C)[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COCC=C[C@@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@@]2(C(=O)OC)O[C@H]12 ZINC000169718629 KF Annotated Mild C=C1C[C@@]2(O)[C@H]3CC[C@]4(C)[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COCC=C[C@@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@@]2(C(=O)OC)O[C@H]12 ZINC000169718630 KF Annotated Mild C=C1C[C@@]2(O)[C@@H]3CC[C@]4(C)[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COCC=C[C@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@@]2(C(=O)OC)O[C@H]12 ZINC000169718631 KF Annotated Mild C=C1C[C@@]2(O)[C@H]3CC[C@]4(C)[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COCC=C[C@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@@]2(C(=O)OC)O[C@H]12 ZINC000169718632 KF Annotated Mild CCOC(=O)C(=O)CC(=O)c1ccc2c(c1)c(=O)c(C(=O)CC(=O)C(=O)OCC)cn2Cc1ccc(F)cc1 ZINC000169719359 KF Annotated Anodyne O=C(CN1C(=O)[C@@H](c2sc(=S)n(CCS(=O)(=O)O)c2O)c2ccccc21)Nc1ccccc1 ZINC000169720340 KF Annotated Anodyne O=C(CN1C(=O)[C@H](c2sc(=S)n(CCS(=O)(=O)O)c2O)c2ccccc21)Nc1ccccc1 ZINC000169720341 KF Annotated Anodyne C[C@H](NC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)OC(C)(C)C ZINC000169721858 KF Annotated Anodyne CC(C)(C)[C@H]1C(=O)[C@@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)N1Cc1ccccc1 ZINC000169722423 KF Annotated Anodyne CC(C)(C)[C@H]1C(=O)[C@@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)N1Cc1ccc(F)cc1 ZINC000169722425 KF Annotated Anodyne CC(C)(C)[C@H]1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)N1Cc1ccc(F)cc1 ZINC000169722426 KF Annotated Anodyne COc1cc(CN2C(=O)[C@@H](C3=Nc4ccc(NS(C)(=O)=O)cc4S(=O)(=O)C3)C(=O)[C@@H]2C(C)(C)C)ccc1F ZINC000169722431 KF Annotated Anodyne COc1cc(CN2C(=O)[C@H](C3=Nc4ccc(NS(C)(=O)=O)cc4S(=O)(=O)C3)C(=O)[C@@H]2C(C)(C)C)ccc1F ZINC000169722432 KF Annotated Anodyne CC(C)(C)[C@H]1C(=O)[C@@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)N1Cc1ccc(F)cc1F ZINC000169722433 KF Annotated Anodyne CC(C)(C)[C@H]1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)N1Cc1ccc(F)cc1F ZINC000169722434 KF Annotated Anodyne CC(C)(C)CCN1C(=O)[C@@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)[C@@H]1C(C)(C)C ZINC000169722439 KF Annotated Anodyne CC(C)(C)CCN1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)[C@@H]1C(C)(C)C ZINC000169722440 KF Annotated Anodyne CC(=O)[C@@H]1C([C@@H]2C(=O)[C@H](C(C)(C)C)N(Cc3ccc(F)cc3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O ZINC000169722459 KF Annotated Anodyne CC(=O)[C@H]1C([C@@H]2C(=O)[C@H](C(C)(C)C)N(Cc3ccc(F)cc3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O ZINC000169722460 KF Annotated Anodyne CC(=O)[C@@H]1C([C@H]2C(=O)[C@H](C(C)(C)C)N(Cc3ccc(F)cc3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O ZINC000169722461 KF Annotated Anodyne CC(=O)[C@H]1C([C@H]2C(=O)[C@H](C(C)(C)C)N(Cc3ccc(F)cc3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O ZINC000169722462 KF Annotated Anodyne CC(C)(C)[C@H]1C(=O)[C@@H](C2=Nc3c(F)cc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)N1Cc1ccc(F)cc1 ZINC000169722467 KF Annotated Anodyne CC(C)(C)[C@H]1C(=O)[C@H](C2=Nc3c(F)cc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)N1Cc1ccc(F)cc1 ZINC000169722468 KF Annotated Anodyne Cc1c(/C=C/CCC(=O)N[C@H]2[C@@H](Sc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)c2c(O)cccc2c1O ZINC000169723324 KF Annotated Anodyne CN(C)c1nc(/N=N\Cc2cc(I)cc(I)c2O)nc(N2CCOCC2)n1 ZINC000169723727 KF Annotated Clean C=c1c(-c2c(O)c3cc(O)c(O)/c(=C\C(C)C)c3c(O)c2=C)c(O)c2cc(O)c(O)/c(=C\C(C)C)c2c1O ZINC000169724229 KF Annotated Clean CC(C)O[C@@H]1[C@H](OC(C)C)[C@H](n2c[n+](Cc3ccccccccc3)c3c(=O)[nH]c(N)nc32)O[C@@H]1CO[P@@H](=O)O ZINC000169728831 KF Annotated Anodyne CCCC[C@@H](C)/C=C(\C)C(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000169735984 KF Annotated Mild COC1=CC(=O)c2c(O)c3c(c(C)c2C1=O)C[C@]1(O)[C@@H](O[C@H]2CC[C@H](O[C@H]4C[C@@](C)(O)[C@H](OC(=O)c5c(C)ccc(C)c5O)[C@H](C)O4)[C@@H](C)O2)C(=O)/C(=C(/C)O)C(=O)[C@]1(O)C3=O ZINC000169739329 KF Annotated Anodyne CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169740559 KF Annotated Anodyne Cc1cc(C)cc(C(C)(C)CN(CC(=O)N[C@@H](CCCNC=N)B(O)O)C(=O)CCc2ccccc2)c1 ZINC000169998525 KF Annotated Reactive Cc1cc(C)cc(C(C)(C)CN(CC(=O)N[C@H](CCCNC=N)B(O)O)C(=O)CCc2ccccc2)c1 ZINC000169998528 KF Annotated Reactive O=C1C[C@@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@H]2S(=O)(=O)c1ccccc1 ZINC000017194220 KF Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1c(=S)n(-c2ccccc2)c(=O)c2ccccc21 ZINC000017210278 KF Annotated Anodyne CC(=O)O[C@H]1CO[C@@H](n2c(=S)n(-c3ccccc3)c(=O)c3ccccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017210280 KF Annotated Anodyne CC(=O)O[C@@H]1[C@@H](n2c(=S)n(-c3ccccc3)c(=O)c3ccccc32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000017210283 KF Annotated Anodyne CC(=O)O[C@H]1CO[C@H](n2c(=S)n(-c3ccccc3)c(=O)c3ccccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017210285 KF Annotated Anodyne Cc1ccc(NC(=O)/C(Cc2nc3ccc([N+](=O)[O-])cc3nc2O)=N\NC(=O)C[n+]2ccccc2)c(C)c1 ZINC000017216773 KF Annotated Reactive CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](Nc2ncc(-c3ccc(C)cc3)s2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017253793 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](Nc2ncc(-c3ccc(C)cc3)s2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017253797 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](Nc2ncc(-c3ccc(C)cc3)s2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017253801 KF Annotated Anodyne CC1(C)CC(=O)c2c(-c3ccc(Cl)cc3)c(C#N)c(=S)n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2C1 ZINC000017258957 KF Annotated Mild CC1(C)CC(=O)c2c(-c3ccc(Cl)cc3)c(C#N)c(=S)n([C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2C1 ZINC000017258961 KF Annotated Mild CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1c(N)c(C#N)c(-c2ccccc2)c(C#N)c1=S ZINC000017260889 KF Annotated Mild CC(=O)O[C@H]1CO[C@@H](n2c(N)c(C#N)c(-c3ccccc3)c(C#N)c2=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017260894 KF Annotated Mild CC(=O)O[C@@H]1[C@@H](n2c(N)c(C#N)c(-c3ccccc3)c(C#N)c2=S)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000017260897 KF Annotated Mild CC(=O)O[C@H]1CO[C@H](n2c(N)c(C#N)c(-c3ccccc3)c(C#N)c2=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017260901 KF Annotated Mild COc1ccc(C(=O)COC(=O)[C@@H](CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 ZINC000017285192 KF Annotated Anodyne COc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 ZINC000017285196 KF Annotated Anodyne COc1ccc(C(=O)COC(=O)[C@@H](CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 ZINC000017285200 KF Annotated Anodyne COc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 ZINC000017285203 KF Annotated Anodyne CC(C)(C)OC(=O)/N=C(/N=C(\O)OC(C)(C)C)NCCCc1cn(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1 ZINC000017306944 KF Annotated Mild CC(C)(C)OC(=O)CC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc([C@@H](CO)NC(=O)OC(C)(C)C)nn1 ZINC000017307037 KF Annotated Anodyne CC(C)(C)OC(=O)CC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc([C@H](CO)NC(=O)OC(C)(C)C)nn1 ZINC000017307042 KF Annotated Anodyne C=C(C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307148 KF Annotated Mild C=C(C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307151 KF Annotated Mild C/C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307228 KF Annotated Bother C/C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307231 KF Annotated Bother C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307271 KF Annotated Bother C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307274 KF Annotated Bother C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1 ZINC000017307381 KF Annotated Bother C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1 ZINC000017307384 KF Annotated Bother C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1 ZINC000017307416 KF Annotated Bother C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1 ZINC000017307419 KF Annotated Bother COc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1 ZINC000017307463 KF Annotated Reactive Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@@H]4C[C@H]([C@@H]3C2=O)[C@@H](Br)[C@@H]4Br)cc1 ZINC000017307666 KF Annotated Reactive Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1 ZINC000017307669 KF Annotated Reactive O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)N1CCN(c2ccccn2)CC1 ZINC000017434312 KF Annotated Anodyne O=[N+]([O-])c1cc(Cl)cc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1O ZINC000017466170 KF Annotated Mild Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCO)c1=O ZINC000170023626 KF Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCO)c1=O ZINC000170023629 KF Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCO)c1=O ZINC000170023633 KF Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCO)c1=O ZINC000170023636 KF Annotated Reactive Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)N(C)C)c1=O ZINC000170070893 KF Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)N(C)C)c1=O ZINC000170070896 KF Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)N(C)C)c1=O ZINC000170070899 KF Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)N(C)C)c1=O ZINC000170070901 KF Annotated Reactive Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCO)c1=O ZINC000170071070 KF Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCO)c1=O ZINC000170071074 KF Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCO)c1=O ZINC000170071075 KF Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCO)c1=O ZINC000170071078 KF Annotated Reactive COC(=O)Cn1c(=O)c(C)cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000170071105 KF Annotated Reactive COC(=O)Cn1c(=O)c(C)cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000170071109 KF Annotated Reactive COC(=O)Cn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000170071113 KF Annotated Reactive COC(=O)Cn1c(=O)c(C)cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000170071116 KF Annotated Reactive Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O ZINC000170071193 KF Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O ZINC000170071195 KF Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O ZINC000170071198 KF Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O ZINC000170071200 KF Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(/C=C/CO)c1=O ZINC000170080109 KF Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C[C@@H]2CO2)c1=O ZINC000170080128 KF Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C[C@H]2CO2)c1=O ZINC000170080131 KF Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCO)c1=O ZINC000170080141 KF Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O ZINC000170080144 KF Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCN)c1=O ZINC000170080152 KF Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(/C=C\CO)c1=O ZINC000170080156 KF Annotated Reactive CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2nncc2C(N)=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N ZINC000170080175 KF Annotated Reactive Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000170080763 KF Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000170080765 KF Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000170080768 KF Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000170080771 KF Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccc(Br)cc2)C3=N1 ZINC000017544588 KF Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccc(Br)cc2)C3=N1 ZINC000017544591 KF Annotated Anodyne C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000017544606 KF Annotated Mild C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4cc(C)oc4C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000017544615 KF Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccc(Br)cc2)C3=N1 ZINC000017544624 KF Annotated Clean O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000017544701 KF Annotated Anodyne O=C(C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000017544820 KF Annotated Anodyne COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C(=O)O)cc4)N[C@@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)c([N+](=O)[O-])c1 ZINC000017576618 KF Annotated Bother COc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(C(=O)O)cc4)N[C@@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)c([N+](=O)[O-])c1 ZINC000017576628 KF Annotated Bother COC(=O)CCC(=O)O[C@]1(C)C(=O)C2=CN(CCN3CCOCC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017596089 KF Annotated Mild COC(=O)CCC(=O)O[C@@]1(C)C(=O)C2=CN(CCN3CCOCC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017596091 KF Annotated Mild COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)[C@@](C)(OC(=O)C3CCCC3)C(=O)C2=CN1C(CO)CO ZINC000017596133 KF Annotated Mild COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)[C@](C)(OC(=O)C3CCCC3)C(=O)C2=CN1C(CO)CO ZINC000017596135 KF Annotated Mild COCCN1C=C2C(=O)[C@@](C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1 ZINC000017654283 KF Annotated Mild COCCN1C=C2C(=O)[C@](C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1 ZINC000017654285 KF Annotated Mild CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4ccc(Br)cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000017654329 KF Annotated Mild CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000017654348 KF Annotated Anodyne CCCCS(=O)(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000017654373 KF Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1 ZINC000017654391 KF Annotated Anodyne CCCC[C@H]1C2=C3[C@@H](CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@H]3C(C)(C)C2=O)n2c(=O)n(-c3ccccc3)c(=O)n21 ZINC000017654842 KF Annotated Mild COC(=O)C1=C[C@@H](C(=O)OC)[C@H]2C3=C(C(=O)C24CCCCC4)[C@H](C)n2c(=O)n(-c4ccccc4)c(=O)n2[C@@H]3C1 ZINC000017654844 KF Annotated Mild COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)C24CCCCC4)[C@H](C)n2c(=O)n(-c4ccccc4)c(=O)n2[C@@H]3C1 ZINC000017654846 KF Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H](CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@H]31)n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]2C ZINC000017654853 KF Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H]1[C@H](C(=O)OC)C=C(C(=O)OC)C[C@H]3n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]2C ZINC000017654855 KF Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H](C[C@H](C(=O)OC)C[C@@H](C(=O)OC)[C@H]31)n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]2C ZINC000017654871 KF Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H]1[C@H](C(=O)OC)C[C@@H](C(=O)OC)C[C@H]3n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]2C ZINC000017654873 KF Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H](C[C@@H](C(=O)OC)C[C@@H](C(=O)OC)[C@H]31)n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]2C ZINC000017654875 KF Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H]1[C@H](C(=O)OC)C[C@H](C(=O)OC)C[C@H]3n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]2C ZINC000017654877 KF Annotated Mild C[C@H]1CN(c2nc(N(CCO)CC(C)(C)O)c3nc(-c4ccccc4)c(N4C[C@H](C)O[C@H](C)C4)nc3n2)C[C@@H](C)O1 ZINC000017837457 KF Annotated Anodyne investigational COc1ccc(COC(=O)N/N=C2\C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N([C@@H](C)c5ccccc5)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000018159220 KF Annotated Reactive O=C(Cc1ccccc1)N/N=C(\C1=Nc2ccc([N+](=O)[O-])cc2N[C@@H]1O)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000018191577 KF Annotated Reactive C/N=C(\S)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000018268711 KF Annotated Mild Nc1nc(N2CCN3C[C@@H](CN(Cc4cccnc4)Cc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 ZINC000018804846 KF Annotated Anodyne c1cc2ccc1[C@H]1NCCCN1CCN1CCCN[C@@H]1c1ccc(cc1)[C@@H]1NCCCN1CCN1CCCN[C@H]21 ZINC000019322095 KF Annotated Anodyne c1cc2ccc1[C@H]1NCCCN1CCN1CCCN[C@H]1c1ccc(cc1)[C@H]1NCCCN1CCN1CCCN[C@@H]21 ZINC000019339444 KF Annotated Anodyne CC1(C)CN(CC(=O)O)C[C@H](Cc2ccc(OCC(=O)O)cc2)N(CC(=O)O)CC(C)(C)SS1 ZINC000019360954 KF Annotated Reactive O=[P@@](O)(CN1CCN(C[P@@](=O)(O)c2ccccc2)CCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1 ZINC000019372345 KF Annotated Anodyne CC(=O)O[C@H]1/C=C\[C@@](C)(O)C(=O)[C@H](C)C/C=C\[C@@H]2[C@@H](O)C(CC#N)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000194997581 KF Annotated Mild CC(=O)O[C@H]1/C=C/[C@@](C)(O)C(=O)[C@H](C)C/C=C\[C@@H]2[C@@H](O)C(CC#N)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000194997603 KF Annotated Mild CC(=O)O[C@H]1/C=C/[C@@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@@H](O)C(CC#N)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000194997620 KF Annotated Mild CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](NC(N)=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N ZINC000195013416 KF Annotated Reactive CC1=C(C)[C@@]2(C)C(C)[C@@]1(C)[C@H]1C(=O)N(OC[C@@H](O)C[N+](C)(C)C[C@@H](O)CON3C(=O)[C@@H]4[C@@H](C3=O)[C@]3(C)C(C)=C(C)[C@]4(C)C3C)C(=O)[C@H]12 ZINC000195165399 KF Annotated Bother CC1=C(C)[C@]2(C)C(C)[C@@]1(C)[C@@H]1C(=O)N(OC[C@@H](O)C[N+](C)(C)C[C@@H](O)CON3C(=O)[C@@H]4[C@@H](C3=O)[C@]3(C)C(C)=C(C)[C@]4(C)C3C)C(=O)[C@@H]12 ZINC000195165406 KF Annotated Bother CC1=C(C)[C@@]2(C)C(C)[C@@]1(C)[C@@H]1C(=O)N(OC[C@@H](O)C[N+](C)(C)C[C@@H](O)CON3C(=O)[C@@H]4[C@@H](C3=O)[C@]3(C)C(C)=C(C)[C@]4(C)C3C)C(=O)[C@H]12 ZINC000195165419 KF Annotated Bother CC1=C(C)[C@]2(C)C(C)[C@@]1(C)[C@@H]1C(=O)N(OC[C@@H](O)C[N+](C)(C)C[C@@H](O)CON3C(=O)[C@@H]4[C@@H](C3=O)[C@]3(C)C(C)=C(C)[C@]4(C)C3C)C(=O)[C@H]12 ZINC000195165431 KF Annotated Bother CCCC[C@@H](NC(=O)[C@@H]1[C@H]2C[C@@H]([C@H]3C[C@H]32)N1C(=O)[C@@H](NC(=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000195171445 KF Annotated Anodyne Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(/C=C/CO)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O ZINC000195183934 KF Annotated Reactive COC(=O)Oc1cccc2c(=O)n(-c3cc(C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N5[C@H]4SC(C)(C)[C@H]5C(=O)O)c4ccccc4)cc(-n4c(=O)oc5c(OC(=O)OC)cccc5c4=O)c3)c(=O)oc12 ZINC000195228784 KF Annotated Anodyne COC(=O)Oc1cccc2c(=O)n(-c3cc(C(=O)N[C@H](C(=O)N[C@H]4C(=O)N5[C@H]4SC(C)(C)[C@H]5C(=O)O)c4ccccc4)cc(-n4c(=O)oc5c(OC(=O)OC)cccc5c4=O)c3)c(=O)oc12 ZINC000195228796 KF Annotated Anodyne COC(=O)Oc1cccc2c(=O)n(-c3cc(C(=O)N[C@@H](C(=O)N[C@@H]4C(=O)N5[C@H]4SC(C)(C)[C@H]5C(=O)O)c4ccccc4)cc(-n4c(=O)oc5c(OC(=O)OC)cccc5c4=O)c3)c(=O)oc12 ZINC000195228808 KF Annotated Anodyne COC(=O)Oc1cccc2c(=O)n(-c3cc(C(=O)N[C@H](C(=O)N[C@@H]4C(=O)N5[C@H]4SC(C)(C)[C@H]5C(=O)O)c4ccccc4)cc(-n4c(=O)oc5c(OC(=O)OC)cccc5c4=O)c3)c(=O)oc12 ZINC000195228820 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)CC(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000195238832 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)CC(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000195238845 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)CC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000195238857 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000195238872 KF Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000195252906 KF Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000195252919 KF Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000195252931 KF Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000195252943 KF Annotated Anodyne CN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(C)Cc2ccccc2B(O)O)c2ccccc12 ZINC000195275613 KF Annotated Reactive CC(C)[C@@H](O)[C@@H](N)C(=O)NCCCN[C@H](C(=O)OC(C)(C)C)[C@@H](O)[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C ZINC000195284065 KF Annotated Reactive CC(C)[C@H](O)[C@@H](N)C(=O)NCCCN[C@H](C(=O)OC(C)(C)C)[C@@H](O)[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C ZINC000195284078 KF Annotated Reactive CC(C)[C@@H](O)[C@@H](N)C(=O)NCCCN[C@H](C(=O)OC(C)(C)C)[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C ZINC000195284085 KF Annotated Reactive CC(C)[C@H](O)[C@@H](N)C(=O)NCCCN[C@H](C(=O)OC(C)(C)C)[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C ZINC000195284095 KF Annotated Reactive CC(=O)Oc1ccc(C(=O)NCCCCN(CC(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O ZINC000195285764 KF Annotated Anodyne CC(=O)Oc1ccc(C(=O)NCCCCN(CC(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O ZINC000195285776 KF Annotated Anodyne CC(=O)Oc1ccc(C(=O)NCCCCN(CC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O ZINC000195285788 KF Annotated Anodyne CC(=O)Oc1ccc(C(=O)NCCCCN(CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O ZINC000195285801 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000195287218 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@H](C)C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000195287226 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000195287239 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@H](C)C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000195287250 KF Annotated Anodyne CC(=O)O[C@@H]1/C=C(/C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000195287306 KF Annotated Reactive COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000195291047 KF Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000195291062 KF Annotated Anodyne CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(C(C)C)cc4)[C@@H]4C=C[C@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000195307899 KF Annotated Anodyne CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(C(C)C)cc4)[C@@H]4C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000195307911 KF Annotated Anodyne CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(C(C)C)cc4)[C@@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000195307921 KF Annotated Anodyne CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@@H]1BOCC1 ZINC000195316220 KF Annotated Anodyne C[C@@H]1OB(O)[C@@H](NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C(=O)[C@@H](NC(=O)OC2CCCC2)C(C)(C)C)[C@H]1C ZINC000195337637 KF Annotated Anodyne COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)Nc4ccc5c(c4)B(O)OC5)C(=O)N3C2)c2cc(Cl)ccc12 ZINC000195339589 KF Annotated Anodyne COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CCCCC[C@H](NC(=O)Nc4ccc5c(c4)B(O)OC5)C(=O)N3C2)c2cc(Cl)ccc12 ZINC000195339602 KF Annotated Anodyne COc1cnc(O[C@@H]2C[C@@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)Nc4ccc5c(c4)B(O)OC5)C(=O)N3C2)c2cc(Cl)ccc12 ZINC000195339608 KF Annotated Anodyne COc1cnc(O[C@@H]2C[C@@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CCCCC[C@H](NC(=O)Nc4ccc5c(c4)B(O)OC5)C(=O)N3C2)c2cc(Cl)ccc12 ZINC000195339618 KF Annotated Anodyne O=C(CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@@H](Br)[C@@H]1Br)OCC(=O)c1ccccc1 ZINC000195340960 KF Annotated Reactive C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)c1ccc2c(c1)B(O)OC2 ZINC000195343205 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)c1ccc2c(c1)COB2O ZINC000195343221 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)c1cccc2c1COB2O ZINC000195344224 KF Annotated Mild CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@@H]1B(O)OC[C@@H]1C1CC1 ZINC000195349716 KF Annotated Anodyne CC[C@H]1COB(O)[C@H]1NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C ZINC000195352712 KF Annotated Anodyne CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](NC(N)=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N ZINC000195360592 KF Annotated Reactive C[C@H]1C[C@H](NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C(=O)[C@@H](NC(=O)OC2CCCC2)C(C)(C)C)B(O)O1 ZINC000195362128 KF Annotated Anodyne C=C([C@H](C[C@@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O ZINC000195372667 KF Annotated Mild O=C(c1ccc([N+](=O)[O-])o1)N1CCN(CC[C@]23O[C@@]4(CCN5CCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@@H]54)CC1 ZINC000195374258 KF Annotated Bother O=C(c1ccc([N+](=O)[O-])o1)N1CCN(CC[C@@]23O[C@]4(CCN5CCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@H]5[C@H]6C[C@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)CC1 ZINC000195374265 KF Annotated Bother O=C(c1ccc([N+](=O)[O-])o1)N1CCN(CC[C@]23O[C@]4(CCN5CCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@@H]54)CC1 ZINC000195374273 KF Annotated Bother O=C(c1ccc([N+](=O)[O-])o1)N1CCN(CC[C@@]23O[C@]4(CCN5CCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@@H]54)CC1 ZINC000195374278 KF Annotated Bother CC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1 ZINC000195378444 KF Annotated Anodyne CC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C(=O)Nc4cc(C)on4)[C@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1 ZINC000195378453 KF Annotated Anodyne COC[C@@H]1CN(CCc2ccc(F)cc2)S(=O)(=O)c2c(OCCN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@H]4C3=O)cccc2O1 ZINC000195394976 KF Annotated Anodyne COC[C@H]1CN(CCc2ccc(F)cc2)S(=O)(=O)c2c(OCCN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@H]4C3=O)cccc2O1 ZINC000195394984 KF Annotated Anodyne CCOC(=O)N/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@@H]12 ZINC000195396824 KF Annotated Reactive CCOC(=O)N/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@@H]12 ZINC000195396835 KF Annotated Reactive O=C(C[C@@H]1C/C=C/C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H]2CCCN2C1=O)NCCO ZINC000195397915 KF Annotated Anodyne CC(C)[C@@H](OCc1ccccc1)[C@@H](C)CO/N=C1/[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@@H](O)[C@@H]2O[C@H]12 ZINC000195427803 KF Annotated Mild CC(C)[C@@H](OCc1ccccc1)[C@@H](C)CO/N=C1\[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@@H](O)[C@@H]2O[C@H]12 ZINC000195427809 KF Annotated Mild CC(C)[C@H](OCc1ccccc1)[C@@H](C)CO/N=C1/[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@@H](O)[C@@H]2O[C@H]12 ZINC000195427813 KF Annotated Mild CC(C)[C@H](OCc1ccccc1)[C@@H](C)CO/N=C1\[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@@H](O)[C@@H]2O[C@H]12 ZINC000195427821 KF Annotated Mild CCOC(=O)[C@@]12C[C@](/C=C/OC)(O[Si](C)(C)C)[C@@]13c1cc(OC)c(OC)cc1CCN3C(=O)C2=O ZINC000195431151 KF Annotated Reactive CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@@H]1CCCOB1O ZINC000195438623 KF Annotated Anodyne CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@H]1CCCOB1O ZINC000195438631 KF Annotated Anodyne COC(=O)C/C=C\[C@@H](C)[C@H](/C=N\OC[C@@H](O)COCc1ccco1)NS(=O)(=O)c1ccc(C)cc1 ZINC000195443461 KF Annotated Mild COC(=O)C/C=C/[C@@H](C)[C@H](/C=N\OC[C@@H](O)COCc1ccco1)NS(=O)(=O)c1ccc(C)cc1 ZINC000195443466 KF Annotated Mild COC(=O)C/C=C\[C@@H](C)[C@H](/C=N/OC[C@@H](O)COCc1ccco1)NS(=O)(=O)c1ccc(C)cc1 ZINC000195443472 KF Annotated Mild COC(=O)C/C=C/[C@@H](C)[C@H](/C=N/OC[C@@H](O)COCc1ccco1)NS(=O)(=O)c1ccc(C)cc1 ZINC000195443477 KF Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000195444353 KF Annotated Mild COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@@H]23)cc1 ZINC000195450478 KF Annotated Reactive COc1ccc(COC(=O)N/N=C2\C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@@H]23)cc1 ZINC000195450483 KF Annotated Reactive COc1ccc(COC(=O)N/N=C2/C[C@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@@H]23)cc1 ZINC000195450488 KF Annotated Reactive COc1ccc(COC(=O)N/N=C2\C[C@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@@H]23)cc1 ZINC000195450493 KF Annotated Reactive CC(=O)OC[C@@H]1O[C@@H](c2c(OC(C)=O)cc(C)c3c(=O)cc(/C(C(C)=O)=C(\C)O)oc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195462460 KF Annotated Mild CC(=O)OC[C@H]1O[C@@H](c2c(OC(C)=O)cc(C)c3c(=O)cc(/C(C(C)=O)=C(\C)O)oc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195462465 KF Annotated Mild CC(=O)OC[C@@H]1O[C@H](c2c(OC(C)=O)cc(C)c3c(=O)cc(/C(C(C)=O)=C(\C)O)oc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195462469 KF Annotated Mild CC(=O)OC[C@H]1O[C@H](c2c(OC(C)=O)cc(C)c3c(=O)cc(/C(C(C)=O)=C(\C)O)oc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195462476 KF Annotated Mild CC(=O)O[C@@H]1[C@@H](N2C(=O)/C(=N\Nc3ccc([N+](=O)[O-])cc3)c3cc(Br)c([N+](=O)[O-])cc32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000195462714 KF Annotated Mild CC(=O)O[C@H]1CO[C@H](N2C(=O)/C(=N\Nc3ccc([N+](=O)[O-])cc3)c3cc(Br)c([N+](=O)[O-])cc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195462720 KF Annotated Mild O=C(CN(c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1)Nn1cnc2ccc(S(=O)(=O)N(c3ccc(S(=O)(=O)O)cc3)c3ccc(S(=O)(=O)O)cc3)cc2c1=O ZINC000195464313 KF Annotated Anodyne COc1ccc(-c2c(C#N)c(N)n([C@@H]3OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c(=S)c2C#N)cc1 ZINC000195464327 KF Annotated Mild COc1ccc(-c2c(C#N)c(N)n([C@H]3OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c(=S)c2C#N)cc1 ZINC000195464332 KF Annotated Mild COc1ccc(-c2c(C#N)c(N)n([C@@H]3OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c(=S)c2C#N)cc1 ZINC000195464335 KF Annotated Mild COc1ccc(-c2c(C#N)c(N)n([C@H]3OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c(=S)c2C#N)cc1 ZINC000195464340 KF Annotated Mild COc1ccc(COC(=O)N/N=C2\C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]23)cc1 ZINC000195465651 KF Annotated Reactive COc1ccc(COC(=O)N/N=C2\C[C@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]23)cc1 ZINC000195465656 KF Annotated Reactive CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)CNn1c(-c2ccccc2Cl)nc2ccc(Br)cc2c1=O ZINC000195473604 KF Annotated Anodyne CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)CNn1c(-c2ccccc2Cl)nc2ccc(Br)cc2c1=O ZINC000195473608 KF Annotated Anodyne C=CCN1C(=O)/C(=C/c2ccc(C)cc2)N=C1S[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195477273 KF Annotated Mild C=CCN1C(=O)/C(=C/c2ccc(C)cc2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195477276 KF Annotated Mild C=CCN1C(=O)/C(=C/c2ccc(C)cc2)N=C1S[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195477281 KF Annotated Mild C=CCN1C(=O)/C(=C/c2ccc(C)cc2)N=C1S[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195477286 KF Annotated Mild COc1ccc(/C=C/C(=O)O[C@H]2C[C@@]34CCN[C@@]35C[C@@H](O[C@@]5(OC)[C@H]2OC)c2ccc(OC)c(O)c24)cc1O ZINC000195477368 KF Annotated Anodyne COc1ccc(/C=C/C(=O)O[C@@H]2C[C@@]34CCN[C@@]35C[C@@H](O[C@@]5(OC)[C@@H]2OC)c2ccc(OC)c(O)c24)cc1O ZINC000195477372 KF Annotated Anodyne COc1ccc(/C=C/C(=O)O[C@@H]2C[C@@]34CCN[C@@]35C[C@@H](O[C@@]5(OC)[C@H]2OC)c2ccc(OC)c(O)c24)cc1O ZINC000195477376 KF Annotated Anodyne COCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000195477723 KF Annotated Anodyne C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)N=C1S[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195483528 KF Annotated Mild C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)N=C1S[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195483532 KF Annotated Mild COC(=O)C/C=C\[C@@H](C)[C@H](/C=N\OCC[C@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1 ZINC000195483580 KF Annotated Mild COC(=O)C/C=C/[C@@H](C)[C@H](/C=N\OCC[C@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1 ZINC000195483584 KF Annotated Mild COC(=O)C/C=C\[C@@H](C)[C@H](/C=N/OCC[C@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1 ZINC000195483588 KF Annotated Mild COC(=O)C/C=C/[C@@H](C)[C@H](/C=N/OCC[C@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1 ZINC000195483592 KF Annotated Mild C[C@@H]1O[C@@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C=C(C1=CC(=O)c2c(O)c4c(c(O)c2C1=O)C[C@H](CC(=O)O)O[C@@H]4C)C3=O ZINC000195496104 KF Annotated Mild CCOC(=O)[C@@H]1ON2O[C@H](O[C@@H]3CCCC3(c3ccccc3)c3ccccc3)[C@@H](OC(C)=O)[C@H]3OC(=O)[C@@H]1[C@@H]32 ZINC000195498078 KF Annotated Anodyne CO[C@@H](O)[C@@]12O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@@H]1Oc1nc(=O)ccn12 ZINC000195501100 KF Annotated Reactive CO[C@H](O)[C@@]12O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@@H]1Oc1nc(=O)ccn12 ZINC000195501102 KF Annotated Reactive CO[C@@H](O)[C@]12O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@@H]1Oc1nc(=O)ccn12 ZINC000195501104 KF Annotated Reactive CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O ZINC000195504255 KF Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O ZINC000195504258 KF Annotated Clean CCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000195504411 KF Annotated Reactive CCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000195504412 KF Annotated Reactive O=C1C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@@H]2S(=O)(=O)c1ccccc1 ZINC000195506569 KF Annotated Anodyne O=C1C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@H]2S(=O)(=O)c1ccccc1 ZINC000195506571 KF Annotated Anodyne COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@@H]3C[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)C[C@@H]2N3C)cc(OC)c1OC ZINC000195509878 KF Annotated Anodyne COc1cc(/C=C/C(=O)O[C@H]2[C@@H](O)[C@@H]3C[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)C[C@@H]2N3C)cc(OC)c1OC ZINC000195509880 KF Annotated Anodyne COc1cc(/C=C/C(=O)O[C@H]2[C@@H]3C[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)C[C@@H]([C@H]2O)N3C)cc(OC)c1OC ZINC000195509883 KF Annotated Anodyne COc1cc(/C=C/C(=O)O[C@@H]2[C@@H]3C[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)C[C@@H]([C@H]2O)N3C)cc(OC)c1OC ZINC000195509886 KF Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](C)COC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O ZINC000195517116 KF Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)C[C@@H](C)COC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O ZINC000195517117 KF Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCC/C=C\c1ncccc1O2)C(=O)NS(=O)(=O)C1CC1 ZINC000195524393 KF Annotated Mild CC(=O)Oc1c2c(c(O)c3ccccc13)[C@@H](n1cnc3c(ncn3[C@@H]3O[C@@H](CO)[C@@H]4OC(C)(C)O[C@@H]43)c1=N)CCC2 ZINC000195524681 KF Annotated Clean Cn1cc2cc1C(=O)NCCCC(=O)Nc1cc(n(C)c1)C(=O)Nc1cc(n(C)c1)C(=O)Nc1cc(n(CCCN)c1)C(=O)NCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(n(C)c1)C(=O)N2 ZINC000195757594 KF Annotated Anodyne in-vitro CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3[nH]c(=O)[nH]c(=O)c32)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N ZINC000195758940 KF Annotated Reactive CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2c(=O)[nH]c(=O)c3[nH]cnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N ZINC000195758944 KF Annotated Reactive CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2c(C#N)cc(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N ZINC000195761464 KF Annotated Reactive COC(=N)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C ZINC000195761467 KF Annotated Reactive COC(=O)Cn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000195764133 KF Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCO)c1=O ZINC000195764156 KF Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(/C=C/CO)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O ZINC000195813380 KF Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)N(C)C)c1=O ZINC000195813714 KF Annotated Reactive CSCC[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2CSC(=N2)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSC1=N2 ZINC000195825634 KF Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCC[C@@H](O)[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000195845634 KF Annotated Anodyne CC(=O)NC(=O)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C ZINC000195857789 KF Annotated Reactive OCCS[C@H]1c2c(O)cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4cc(O)c(O)c(O)c4)[C@@H]3O)c2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H]1O ZINC000195858476 KF Annotated Clean C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000195863048 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](Cl)[C@H](NC(=O)C(F)(F)F)[C@H](C)O1 ZINC000195910166 KF Annotated Reactive C=C(C)[C@H]1C=C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(=O)CCC)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@]3(OC(C)=O)C(=O)[C@@](C)(O)[C@H]12 ZINC000195931146 KF Annotated Mild COC(=O)c1c(O)ccc(O)c1C(=O)c1c(O)cc2c(c1O)[C@@H]1C=C[C@@]3(C2)[C@@H](OC(C)=O)c2cc(C)cc(O)c2C(=O)[C@@]3(O)C1=O ZINC000195963351 KF Annotated Anodyne CC(=O)OCC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)C3=C(C[C@]1(OC(C)=O)[C@H]2OC(C)=O)C(=O)C(C)(C)C3 ZINC000195969557 KF Annotated Mild Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000196125633 KF Annotated Reactive CN(C)CCOB(c1ccccc1)c1ccc(COCc2ccc(B(OCCN(C)C)c3ccccc3)cc2)cc1 ZINC000196130787 KF Annotated Unstable CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@@H](c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)[C@@H](OC(C)=O)C2 ZINC000196572158 KF Annotated Anodyne NC1=N/C(=N\CCS(=O)(=O)O)C2=C[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](c3cnc(N)[nH]3)N21 ZINC000197085361 KF Annotated Mild O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2cc(O)c(O)cc2[C@H](c2ccc(O)c(O)c2)[C@H]1C(=O)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O ZINC000197426189 KF Annotated Clean CCC[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC[S@@](C)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@@H]1C ZINC000197673763 KF Annotated Anodyne COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H]3C[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)C[C@H]2N3C)cc(OC)c1OC ZINC000197920747 KF Annotated Anodyne CCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](OC(=O)CCCCCCCCCCN)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000197923027 KF Annotated Mild in-vivo CC(=O)Oc1ccc(C(=O)NCCCCN(CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O ZINC000197987701 KF Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000197988598 KF Annotated Anodyne O=c1c2cc(O)c(O)cc2oc2c(-c3cc(O)c4oc5cc(O)c(-c6cc(O)c7oc8cc(O)cc(O)c8c(=O)c7c6O)c(O)c5c(=O)c4c3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000197997380 KF Annotated Clean CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(F)cc1 ZINC000199201259 KF Annotated Anodyne CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(F)cc1 ZINC000199201277 KF Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2Cc2ccccc2)C(=O)C(=O)N1Cc1ccccc1 ZINC000199203301 KF Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000199203319 KF Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000199203335 KF Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(Cc3ccccc3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000199203358 KF Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OCC)CCCC=C3N(Cc3ccco3)C2=O)CC1 ZINC000199205511 KF Annotated Anodyne CCOC(=O)[C@]12CCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2 ZINC000199206060 KF Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000199209018 KF Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000199209109 KF Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000199209277 KF Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCc2ccc(O)cc2)C(=O)C(=O)N1Cc1ccccc1 ZINC000199209296 KF Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000199209408 KF Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(Cc3ccccc3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000199209482 KF Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000199209499 KF Annotated Anodyne CCOC(=O)[C@]12CCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2 ZINC000199218001 KF Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000199225922 KF Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000199225998 KF Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000199226014 KF Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000199226068 KF Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(Cc3ccccc3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000199226111 KF Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000199226503 KF Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000199226578 KF Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000199226593 KF Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(Cc3ccccc3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000199226625 KF Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)N1CCOCC1)C2 ZINC000199244654 KF Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000199362789 KF Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCCCN(C)C)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000199362804 KF Annotated Anodyne CN1CCN(C(=O)c2cc3c(c(-c4cccc(C#CC(C)(C)O)c4)n2)[C@H](CCO)N([S@](=O)C(C)(C)C)C3)CC1 ZINC000199394385 KF Annotated Mild CN1CCN(C(=O)c2cc3c(c(-c4cccc(C#CC(C)(C)O)c4)n2)[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)CC1 ZINC000199394401 KF Annotated Mild CN1C(=O)[C@@]2(O[C@H]3[C@H]4C=C[C@@H]([C@H]5C(=O)N(Cc6ccccc6)C(=O)[C@@H]45)N3C3=C2C(=O)CC3)c2ccccc21 ZINC000199401807 KF Annotated Mild CCCc1c(Cl)c2c(O)c3c(c(O)c2c(=O)n1C)-c1c(c(OC)c2oc4c(c(=O)c2c1O)[C@H](O)[C@H](O)C[C@H]4O)CC3 ZINC000199528315 KF Annotated Anodyne COc1ccc(C(=O)C(=O)N2CCN(S(=O)(=O)c3cccc4c(N(C)C)cccc34)CC2)cc1OC ZINC000199718462 KF Annotated Anodyne CCOC(=O)CNC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5ccc6c(c5)OCO6)cccc4c3CCN2C(=O)[C@H]1[C@H](C)O ZINC000199739209 KF Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]2C)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000199742946 KF Annotated Mild COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000199743188 KF Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000199744906 KF Annotated Mild CO[C@H]1CC[C@H](O)c2c1oc1c(O)c3c4c(c1c2=O)OCO[C@@H]4Cc1cc2cc(C)n(N)c(=O)c2c(O)c1-3 ZINC000002007947 KF Annotated Anodyne in-vitro COC(=O)c1cc2cc(CCc3cc4c(o3)C(=O)c3c(O)c(OC)cc(OC)c3C4=O)c(O)c(O)c2c(=O)o1 ZINC000002020125 KF Annotated Clean in-vitro O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2n1CCO ZINC000002047638 KF Annotated Anodyne in-vitro O=C(NCCN1CCOCC1)[C@H]([C@@H]1CC=CCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000002485943 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000002486294 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000002486427 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000002491798 KF Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000002492725 KF Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000002492726 KF Annotated Anodyne O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(S)nc2c1 ZINC000020102956 KF Annotated Anodyne COC(=O)[C@@]1(CCSC)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000020150778 KF Annotated Anodyne CCCC(=O)O[C@](C)(CCC=O)[C@@H]1O[C@H](CC(C)=O)[C@@H]2[C@H]1[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)O ZINC000200375540 KF Annotated Mild Cc1oc2nc1C(=O)N[C@@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)C1=N[C@H](CS1)C(=O)N[C@@H]2C ZINC000200428204 KF Annotated Anodyne O=C(O)/C=C(\C(=O)O)[C@@H](Cc1c(Br)c(O)c(O)c(Br)c1Br)C(=O)O ZINC000200742032 KF Annotated Clean Nc1ncc([C@H](CCNC(=O)c2cc(Br)c[nH]2)c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c[nH]2)[nH]1 ZINC000200778129 KF Annotated Anodyne C=C1[C@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CC(=O)OC3)C[C@H]3O[C@]132 ZINC000200786990 KF Annotated Mild CC[C@H](C)[C@@H](COC(=O)C(C)(C)C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000200949209 KF Annotated Anodyne CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C2 ZINC000200999823 KF Annotated Anodyne in-vitro COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CN4CCOCC4)cc2)CC3)cc1 ZINC000201955486 KF Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(nc4c(-c5cnc(Br)s5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000202887828 KF Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000203455959 KF Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@H]2C(=O)N(Cc3ccc(OC)cc3)C3=CCCC[C@@]32C(=O)OCC)CC1 ZINC000203455965 KF Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000203458294 KF Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000203459474 KF Annotated Mild COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459718 KF Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459811 KF Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(Cc2ccco2)C1=O ZINC000203460151 KF Annotated Mild COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccco3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460201 KF Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccco3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000203461901 KF Annotated Anodyne CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)NCCCOC ZINC000203464948 KF Annotated Anodyne CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)N1CCOCC1 ZINC000203464983 KF Annotated Anodyne CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000203465054 KF Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000203466439 KF Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@H]2C(=O)N(Cc3ccc(OC)cc3)C3=CCCCC[C@@]32C(=O)OC)CC1 ZINC000203466446 KF Annotated Anodyne COCC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5ccc6c(c5)OCO6)cccc4c3CCN2C(=O)[C@H]1[C@H](C)O ZINC000203467441 KF Annotated Anodyne COc1ccc(S[C@]2(C(=O)N3CCN(c4ncccn4)CC3)CC(=O)N[C@@H]2c2ccc(OC)cc2)cc1 ZINC000203470451 KF Annotated Anodyne COc1ccc(CN2C[C@]3(C=C(C)Cn4c(=O)n(-c5ccccc5)c(=O)n43)N=C2NC(=O)c2ccccc2)c(OC)c1 ZINC000203471608 KF Annotated Anodyne CC(C)[C@H]1CN(CCN2CCN(C)CC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)cc3)c2n1 ZINC000203737282 KF Annotated Anodyne COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)[C@H]3C[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)C[C@H]2N3C)cc(OC)c1OC ZINC000204678056 KF Annotated Anodyne N#C[C@H]1C[C@@H](N2CC(F)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000205000744 KF Annotated Mild N#C[C@H]1C[C@H](N2CC(F)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000205000779 KF Annotated Mild C=C1[C@H](OC(=O)CC)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000205307769 KF Annotated Mild C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@](C)(O)[C@@H](OC(C)=O)C[C@@H]1OO ZINC000205380573 KF Annotated Reactive C=C(C)[C@@H]1CC[C@@H](C)[C@@]2(O)[C@@H]1C=C(C)[C@@H](OC(C)=O)[C@@H]2OC(=O)[C@@H]1C[C@@]2(O)c3ccccc3N(C)[C@H]2N1 ZINC000205413478 KF Annotated Mild CO[C@@]12C[C@@](C)(C(=O)[C@H](C)/C=C3/C=C(C)C(=O)O3)CC[C@@]3(C[C@]45OC(=O)C[C@H]4O[C@@](C)(CO)[C@@H]5CC[C@H]3C1=O)O2 ZINC000205429793 KF Annotated Anodyne CO[C@@]12C[C@@](C)(C(=O)[C@@H](C)/C=C3/C=C(C)C(=O)O3)CC[C@@]3(C[C@]45OC(=O)C[C@H]4O[C@@](C)(CO)[C@@H]5CC[C@H]3C1=O)O2 ZINC000205429806 KF Annotated Anodyne COC1=C2CC[C@H]3[C@](C)(CO)O[C@@H]4CC(=O)O[C@]34C[C@@]23CC[C@](C)(C(=O)[C@H](C)/C=C2/C=C(C)C(=O)O2)C[C@@]1(O)O3 ZINC000205430421 KF Annotated Anodyne N#Cc1cccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c3ccccc32)c1 ZINC000205489770 KF Annotated Mild CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5CC[C@H](CC4=O)N5S(C)(=O)=O)cn3)nc2n1C1CCCC1 ZINC000205543833 KF Annotated Anodyne C=CC(C)(C)c1[nH]c2ccccc2c1/C=c1\[nH]c(=O)c2n(c1=O)CCC=2C1=c2c(=O)[nH]/c(=C\c3c(C(C)(C)C=C)[nH]c4ccccc34)c(=O)n2CC1 ZINC000205634609 KF Annotated Mild CC[C@H](C)[C@H]1OC(=O)[C@@H](NC(=O)c2cccc(N)c2O)[C@@H](C)OC(=O)C(C)(C)C(=O)[C@@H](CC(C)C)OC1=O ZINC000205774749 KF Annotated Anodyne CC[C@H](C)[C@H]1OC(=O)[C@@H](NC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)C(C)(C)C(=O)[C@@H](CC(C)C)OC1=O ZINC000205774836 KF Annotated Clean C/C=C(/C)C(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]3OC(=O)[C@@](C)(OC(=O)/C(C)=C\C)[C@@H]3[C@@H](OC(C)=O)C[C@](C)(O)[C@H]21 ZINC000205834993 KF Annotated Anodyne C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1 ZINC000205877500 KF Annotated Anodyne CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O ZINC000206887058 KF Annotated Anodyne C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1cc(CO)nn1 ZINC000207242223 KF Annotated Anodyne O=C1C=C(/C=C/c2cc(O)cc(O)c2)[C@H]2C(c3cc(O)cc(O)c3)=C(c3cc(O)c(O)c(O)c3)C(=O)[C@@]12O ZINC000208290219 KF Annotated Mild COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2ccc(OC)cc2)C(C)C)ccc1OC ZINC000208715139 KF Annotated Anodyne Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NCc4cccc(F)c4)n2CCO3)no1 ZINC000215755627 KF Annotated Mild Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC4CCC(F)(F)CC4)n2CCO3)no1 ZINC000215755838 KF Annotated Mild Nc1ncc([C@H](CCNC(=O)c2cc(Br)c[nH]2)c2[nH]c(N)nc2/C=C\CNC(=O)c2cc(Br)c[nH]2)[nH]1 ZINC000216157658 KF Annotated Anodyne C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1NS(C)(=O)=O ZINC000216363862 KF Annotated Anodyne Cc1c2c(cn1C)-n1c(C)nnc1[C@H](CC(=O)N1CC3(CCS3(=O)=O)C1)N=C2c1ccc(Cl)cc1 ZINC000217119833 KF Annotated Anodyne C=CCN(CCS(=O)(=O)O)C(=O)C(C)(C)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1 ZINC000217483946 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN(CCN6CCOCC6)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217542158 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CC(N6CCOCC6)C5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217543497 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NCCN5CCN(C)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217543860 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NN5CCOCC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217545315 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NCCCN5CCN(C)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217551871 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NC5CCN(C(=O)CCO)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217552445 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN(CCCO)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217555080 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN(C(C)=O)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217555823 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN(S(=O)(=O)CC)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217556982 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCC(NC(=O)CCO)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217558127 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N(C)NC)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217560838 KF Annotated Reactive C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N[C@H](C)C(=O)OC)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217561060 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NCCN5CCOCC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217561436 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CC(N6CCN(C)CC6)C5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217561990 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NCCCO)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217562120 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NCCN(C)C)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217573753 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN6CCN(C(C)=O)C[C@H]6C5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217575528 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN6CCN(C(C)=O)C[C@@H]6C5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217575603 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N(C)CCO)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217577743 KF Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N(C)CCN5CCN(C)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217578990 KF Annotated Mild N=C(N)c1ccc(OC(=O)c2ccc(CC3(C(=O)N[C@@H](CC(=O)O)C(=O)O)CCCC3)s2)c(F)c1 ZINC000217616151 KF Annotated Anodyne Cc1n[nH]c(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1 ZINC000217759517 KF Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(C2CCC(O)CC2)CC1 ZINC000217800650 KF Annotated Anodyne NS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)OCc4ccc(OC(F)(F)F)cc4)C[C@@H]3C2)cc1F ZINC000217993289 KF Annotated Anodyne CNC(=S)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000219003774 KF Annotated Anodyne COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(F)c(S(=O)(=O)c3ccc(OC)cc3)cc21 ZINC000219004679 KF Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCOC2=O)CN1 ZINC000219005600 KF Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCOC2=O)CN1 ZINC000219010403 KF Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(C(F)(F)c4ccccc4)cc32)[C@@H](CN2C(=O)CCC2=O)CN1 ZINC000219014908 KF Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Oc4ccccc4Cl)cc32)[C@@H](C(=O)N2CCOCC2)CN1 ZINC000219022656 KF Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCCC2=O)CN1 ZINC000219032235 KF Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCOCC2)CN1 ZINC000219032537 KF Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCC(=O)C2)CN1 ZINC000219041398 KF Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCOCC2)CN1 ZINC000219042741 KF Annotated Anodyne COCCN1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cs2)CC1 ZINC000219301259 KF Annotated Mild N#C[C@H](Cc1ccc(-c2ccc3c(c2)CC(=O)N3C2CCNCC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000219322320 KF Annotated Mild Cc1nc2ccccc2n1Cc1c(C(N)=O)nc2n1C1CC(C1)c1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2 ZINC000219426989 KF Annotated Mild Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2CNC(=O)C2CC2)no1 ZINC000219441418 KF Annotated Mild CCOC(=O)CNC(=S)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000219446519 KF Annotated Anodyne COC(=O)c1cn(C[C@H]2O[C@@H](n3cc(Cc4ccc(C5CC5)cc4)c4c(Cl)cccc43)[C@H](O)[C@@H](O)[C@@H]2O)nn1 ZINC000219451413 KF Annotated Anodyne CCOC(=O)CNC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000219451625 KF Annotated Anodyne O=C(O)c1cn(C[C@H]2O[C@@H](n3cc(Cc4ccc(C5CC5)cc4)c4c(Cl)cccc43)[C@H](O)[C@@H](O)[C@@H]2O)nn1 ZINC000219452099 KF Annotated Anodyne CN1CC[C@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)n(Cc4nn(C)c5ccccc45)c2C2CC3C2)C1=O ZINC000219453541 KF Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)n(Cc4nn(C)c5ccccc45)c2C2CC3C2)C1=O ZINC000219473531 KF Annotated Mild Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC4CCOCC4)n2C2CC3C2)no1 ZINC000220009651 KF Annotated Mild C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccncc3OCC3CC3)c2s1 ZINC000220052969 KF Annotated Anodyne CN1CCN(CCCOc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ccccc4O3)nc2=O)CC1 ZINC000220110072 KF Annotated Anodyne CN1CCN(CCCOc2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ccccc4O3)nc2=O)CC1 ZINC000220110157 KF Annotated Anodyne O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(OCc3noc(C4CC4)n3)ccc1-2 ZINC000220160276 KF Annotated Anodyne O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(OCc3noc(C4CC4)n3)ccc1-2 ZINC000220160338 KF Annotated Anodyne O=c1nc(OC[C@H]2COc3ccccc3O2)cc2n1CCc1cc(OCc3nnnn3C3CC3)ccc1-2 ZINC000220173814 KF Annotated Anodyne O=c1nc(OC[C@@H]2COc3ccccc3O2)cc2n1CCc1cc(OCc3nnnn3C3CC3)ccc1-2 ZINC000220173877 KF Annotated Anodyne CCN(CC)C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)/C=C(\C)c1ccc(OP(=O)(O)O)cc1)C(C)(C)C ZINC000220215766 KF Annotated Anodyne CCn1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)CC2)cn1 ZINC000220482845 KF Annotated Anodyne CC(=O)N1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cs2)CC1 ZINC000220820443 KF Annotated Mild N#C[C@H](Cc1ccc(-c2cc(C(=O)N3CCn4nccc4C3)co2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000220831550 KF Annotated Mild N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2)n1 ZINC000221105994 KF Annotated Mild N#C[C@H]1C[C@@H](NCC(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1 ZINC000221220946 KF Annotated Mild N#C[C@H]1C[C@H](NCC(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1 ZINC000221221073 KF Annotated Mild CN1C(=O)C=C2C=C(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(Cc5ccccc5)CC4)cc3)C=C[C@H]21 ZINC000221276404 KF Annotated Anodyne CN1C(=O)C=C2C=C(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(Cc5ccccc5)CC4)cc3)C=C[C@@H]21 ZINC000221276464 KF Annotated Anodyne CN1CC[C@H](C2(CO)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)C1=O ZINC000221279882 KF Annotated Anodyne CN1CC[C@@H](C2(CO)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)C1=O ZINC000221279944 KF Annotated Anodyne CN1CC[C@H](CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)C1=O ZINC000221280370 KF Annotated Anodyne CN1CC[C@@H](CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)C1=O ZINC000221280434 KF Annotated Anodyne O=C1NCC[C@H]1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1 ZINC000221281063 KF Annotated Anodyne O=C1NCC[C@@H]1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1 ZINC000221281125 KF Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(Cc2c(C(F)(F)F)[nH][nH]c2=O)CC1 ZINC000221295654 KF Annotated Anodyne COC(C)(C)C(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(N2CC3CC2C3)n1 ZINC000221343764 KF Annotated Anodyne CC(C)(Oc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ccccc3O2)nc1=O)C(=O)N1CCOCC1 ZINC000221363907 KF Annotated Anodyne CC(C)(Oc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ccccc3O2)nc1=O)C(=O)N1CCOCC1 ZINC000221363955 KF Annotated Anodyne O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(-c3ccc(N4CCOCC4)nc3)ccc1-2 ZINC000221368424 KF Annotated Anodyne O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(-c3ccc(N4CCOCC4)nc3)ccc1-2 ZINC000221368471 KF Annotated Anodyne CCCC[Si](CCCC)(c1ccc(OS(N)(=O)=O)c(C)c1)c1ccc(OS(N)(=O)=O)c(C)c1 ZINC000221633074 KF Annotated Anodyne CC1(O)CCN(C(=O)c2cccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc4c3)c2)CC1 ZINC000221940215 KF Annotated Anodyne CC1(O)CCN(C(=O)c2cccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc4c3)c2)CC1 ZINC000221940282 KF Annotated Anodyne Cc1cc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc3ccccc3)sc2cc1-c1ccc(C(=O)N2CC(C)(O)C2)cc1 ZINC000221947828 KF Annotated Anodyne Cc1cc2nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc3ccccc3)sc2cc1-c1ccc(C(=O)N2CC(C)(O)C2)cc1 ZINC000221947879 KF Annotated Anodyne COC1CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(F)cc5)sc4c3)cc2)C1 ZINC000221949811 KF Annotated Anodyne COC1CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(F)cc5)sc4c3)cc2)C1 ZINC000221949863 KF Annotated Anodyne CO[C@H]1CCN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc4c3)cc2)C1 ZINC000221952454 KF Annotated Anodyne CO[C@H]1CCN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc4c3)cc2)C1 ZINC000221952515 KF Annotated Anodyne CC(C)S(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(C(F)(F)F)c(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000221957528 KF Annotated Anodyne CC(C)S(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(C(F)(F)F)c(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000221957582 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cccc(C(=O)N4CC(F)(F)C4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000221977329 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cccc(C(=O)N4CC(F)(F)C4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000221977383 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cnn(CCN4CCOCC4)c3)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000221987650 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cnn(CCN4CCOCC4)c3)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000221987705 KF Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4cccc(F)c4)sc3c2)cc1 ZINC000221993624 KF Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4cccc(F)c4)sc3c2)cc1 ZINC000221993690 KF Annotated Anodyne COc1cc(/C=C\C(=O)NCCCN(CCCCN)C(=O)/C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O ZINC000221996605 KF Annotated Anodyne COc1cc(/C=C\C(=O)N(CCCCN)CCCNC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O ZINC000221996668 KF Annotated Anodyne COc1cc(/C=C\C(=O)NCCCN(CCCCN)C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O ZINC000221996727 KF Annotated Anodyne COc1cc(/C=C/C(=O)NCCCN(CCCCN)C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O ZINC000221996781 KF Annotated Anodyne CN(C)C(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)cc1F ZINC000222076935 KF Annotated Anodyne CN(C)C(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)cc1F ZINC000222076986 KF Annotated Anodyne COCCNC(=O)c1ccc(-c2cc3sc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)C(C)C)nc3cc2C(F)(F)F)cc1 ZINC000222077247 KF Annotated Anodyne COCCNC(=O)c1ccc(-c2cc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)C(C)C)nc3cc2C(F)(F)F)cc1 ZINC000222077313 KF Annotated Anodyne COCCS(=O)(=O)NS(=O)(=O)c1cccc(CNC(=O)[C@H](c2nc3cc(-c4ccccc4)ccc3s2)S(=O)(=O)CCOC)c1 ZINC000222077388 KF Annotated Anodyne COCCS(=O)(=O)NS(=O)(=O)c1cccc(CNC(=O)[C@@H](c2nc3cc(-c4ccccc4)ccc3s2)S(=O)(=O)CCOC)c1 ZINC000222077444 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000222078706 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000222078765 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cccc(C(=O)N4CC(F)C4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222080843 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cccc(C(=O)N4CC(F)C4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222080894 KF Annotated Anodyne Cc1cc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc3ccccc3)sc2cc1-c1ccc(C(=O)N2CCOCC2)cc1 ZINC000222082266 KF Annotated Anodyne Cc1cc2nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc3ccccc3)sc2cc1-c1ccc(C(=O)N2CCOCC2)cc1 ZINC000222082323 KF Annotated Anodyne Cn1cc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)sc3c2)ccc1=O ZINC000222083365 KF Annotated Anodyne Cn1cc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)sc3c2)ccc1=O ZINC000222083421 KF Annotated Anodyne Cn1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)sc3c2)cc1=O ZINC000222083511 KF Annotated Anodyne Cn1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)sc3c2)cc1=O ZINC000222083574 KF Annotated Anodyne COCCn1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)sc3c2)cc1=O ZINC000222083788 KF Annotated Anodyne COCCn1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)sc3c2)cc1=O ZINC000222083845 KF Annotated Anodyne Cn1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1=O ZINC000222084053 KF Annotated Anodyne Cn1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1=O ZINC000222084099 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cc[nH]c(=O)c3F)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222084190 KF Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cc[nH]c(=O)c3F)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222084245 KF Annotated Anodyne CC(C)(O)CNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(F)cc4)sc3c2)cc1 ZINC000222118159 KF Annotated Anodyne CC(C)(O)CNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(F)cc4)sc3c2)cc1 ZINC000222118218 KF Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(F)cc4)sc3c2)cc1 ZINC000222119243 KF Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(F)cc4)sc3c2)cc1 ZINC000222119296 KF Annotated Anodyne Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)[nH]c12 ZINC000222322378 KF Annotated Anodyne Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)[nH]c12 ZINC000222322425 KF Annotated Anodyne CN1C(=O)COCC12CCN(C(=O)c1cc3cc(Nc4nccc(-c5cn(C)cn5)n4)ccc3[nH]1)CC2 ZINC000222326724 KF Annotated Anodyne C[C@@H](CN1C(=O)c2c3c(c(O)c(=O)n2[C@@]12CC[C@H]1C[C@H]12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3)OP(=O)(O)O ZINC000222568987 KF Annotated Anodyne COC1CN([C@@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(S(=O)(=O)C(F)(F)F)cc4)n3)[C@@H](C#N)C2)C1 ZINC000222975541 KF Annotated Mild COC1CN([C@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(S(=O)(=O)C(F)(F)F)cc4)n3)[C@@H](C#N)C2)C1 ZINC000222975599 KF Annotated Mild COCCN(C)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1 ZINC000222975657 KF Annotated Mild Cc1cc(F)ccc1Nc1c(C(=O)N2CCC(c3ccccc3)CC2)cnc2c(S(=O)(=O)NC(=O)CO)cnn12 ZINC000224696196 KF Annotated Anodyne COc1ccc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCNS(C)(=O)=O ZINC000224698486 KF Annotated Anodyne in-vitro CNCC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(F)cc3C)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12 ZINC000224734090 KF Annotated Anodyne O=S1(=O)CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc4c(c3)OCCN4)c(F)c2)CC1 ZINC000224827834 KF Annotated Anodyne N#Cc1nc(N)cnc1-c1ccc(-c2ccc(C(F)(F)F)cc2S(=O)(=O)N2CCNC(=O)C2)cc1F ZINC000224858128 KF Annotated Mild N#Cc1ccc(Cn2cncc2CN(CCN2CCNCC2)[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000022941873 KF Annotated Mild C#CCO[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1 ZINC000225119597 KF Annotated Mild CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(CC(C)(C)C)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000023357722 KF Annotated Anodyne COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COC(=O)/C=C/c3ccc(O)cc3)O[C@@H]2Oc2cc(O)cc3c2C[C@H](O)[C@@H](c2ccc(O)c(O)c2)O3)ccc1O ZINC000232407906 KF Annotated Clean COc1cc(/C=C/C(=O)O[C@H]2[C@@H](O)[C@@H](O)[C@@H](COC(=O)/C=C/c3ccc(O)cc3)O[C@@H]2Oc2cc(O)cc3c2C[C@H](O)[C@@H](c2ccc(O)c(O)c2)O3)ccc1O ZINC000232407909 KF Annotated Clean COc1cc(/C=C/C(=O)O[C@H]2[C@@H](Oc3cc(O)cc4c3C[C@H](O)[C@@H](c3ccc(O)c(O)c3)O4)O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@H]2O)ccc1O ZINC000232407912 KF Annotated Clean COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](Oc3cc(O)cc4c3C[C@H](O)[C@@H](c3ccc(O)c(O)c3)O4)O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@H]2O)ccc1O ZINC000232407916 KF Annotated Clean CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@](O)([C@@](C)(O)[C@H]4CC(C)=C(C)C(=O)O4)CC[C@@]23O)[C@@]2(C)C(=O)C=CC[C@]12O ZINC000238730631 KF Annotated Mild COCC1=C(C)C[C@H]([C@@H](CO)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O ZINC000238730746 KF Annotated Mild CC(=O)Oc1ccc(C(=O)O[C@@H]2O[C@H](COC(=O)c3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)[C@@H](OC(C)=O)[C@@]2(COC(=O)c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)OC(C)=O)cc1 ZINC000238730858 KF Annotated Anodyne Nc1nc2c([nH]1)c1c(c3nc(N)[nH]c32)[C@H](CNC(=O)c2cc(Br)c[nH]2)[C@H]1CNC(=O)c1cc(Br)c[nH]1 ZINC000238731088 KF Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(COC(=O)C2)O[C@@]2(C)C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@H](O)[C@]3(C)O)[C@@]12C ZINC000238731102 KF Annotated Anodyne COC(=O)CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OC[C@H]2C[C@@H]([C@H](O)[C@H](C)[C@H](C)O)O[C@H]2[C@@H]1O ZINC000238731282 KF Annotated Anodyne C=C1C[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)CC/C(C)=C\[C@H]3OC(=O)[C@@H](C)[C@]3(O)[C@H](OC(C)=O)[C@H]12 ZINC000238731713 KF Annotated Mild COc1cc2c(c(OC)c1[C@@H]1OC[C@H]3[C@H](c4c(OC)cc5c(c4OC)OCO5)OC[C@@]13OC(C)=O)OCO2 ZINC000238731756 KF Annotated Anodyne C=C([C@H](O)C[C@H](O)C(C)(C)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O ZINC000238731761 KF Annotated Mild C=C(CC/C=C(/C)COC(C)=O)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)[C@H]1O ZINC000238732172 KF Annotated Mild CC[C@H](OC(=O)[C@H](CCCCN(O)C(=O)/C=C\CCCCCCC(=O)O)NC(=O)[C@H](NC(=O)c1ccccc1O)[C@H](C)O)[C@@H](C)C(=O)N[C@@H]1CCCCN(O)C1=O ZINC000238732225 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@]2(C)O[C@@]3(COC(=O)C3)C[C@H](O)[C@]2(C)[C@H]2CCC[C@]3(CO3)[C@]12COC(C)=O ZINC000238732410 KF Annotated Anodyne Oc1ccc([C@H]2Oc3c(cc([C@H]4c5ccc(O)c(O)c5O[C@H](c5ccc(O)c(O)c5)[C@@H]4O)c(O)c3O)[C@@H](O)[C@H]2O)cc1 ZINC000238732507 KF Annotated Clean CC(=O)OC/C1=C/C/C=C(/Cl)CC[C@H]2C[C@@H](OC(=O)C[C@H]1OC(C)=O)[C@@H]([C@H](O)/C=C(\C)CC(=O)O)O2 ZINC000238732519 KF Annotated Anodyne COC(=O)[C@]12Oc3c(-c4ccc(O)c5c4O[C@]4(C(=O)OC)C(=C(O)C[C@H](C)[C@H]4O)C5)ccc(O)c3C(=O)C1=C(O)C[C@@H](C)[C@@H]2O ZINC000238732684 KF Annotated Mild Oc1ccc2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H]2c1c(O)cc2c(c1O)C[C@H](O)[C@@H](c1cc(O)c(O)c(O)c1)O2 ZINC000238732785 KF Annotated Clean C=C[C@H]1[C@H](Cc2nccc3c2[nH]c2ccccc23)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(O)c(OC)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238732924 KF Annotated Mild C=C1C(=O)[C@@H](O)[C@]2(C)C(=C)CC[C@H](OC(=O)C(C)C)[C@H]2[C@]1(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@]1(O)COC(=O)C1 ZINC000238733100 KF Annotated Mild CC[C@H](/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c2n(c1=O)O[C@H]1[C@H](O)CC(=O)O[C@H](C)CCC(=O)[C@H]21)CO ZINC000238733153 KF Annotated Mild COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c4ccccc4)[C@H]3O)oc2c1OC ZINC000238733441 KF Annotated Anodyne COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)OCO5)cc1OC ZINC000238733476 KF Annotated Anodyne O=C(O)CCc1c(CC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c([C@H](O)C(=O)O)c5CCC(=O)O)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O ZINC000238733686 KF Annotated Bother COc1c2ccoc2nc2c(OC)c(O[C@@H]3O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc12 ZINC000238733718 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)[C@@]1(C)O[C@H]1C ZINC000238733830 KF Annotated Anodyne C=C1[C@H](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]2(OC(=O)OC)[C@H](/C=C/C[C@@H](C)C(=O)[C@@](C)(O)CC=O)[C@H]1O ZINC000238733908 KF Annotated Mild COc1ccc([C@@H]2O[C@H](COc3ccc(OC)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)c(COC(=O)c2ccccc2)c1 ZINC000238734104 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)CC)N(C)C)C(=O)N1CC[C@H]2Oc3ccc(c(OC)c3)/C=C\NC(=O)[C@@H]3CCCN3C(=O)[C@H]21 ZINC000238734151 KF Annotated Anodyne CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000238734344 KF Annotated Mild C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H](OC(=O)/C(C)=C/C)[C@H]1OC(C)=O ZINC000238734353 KF Annotated Mild C=CC1=C(C)C(=O)N[C@]1(O)Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C/C3=C2/N[C@H](CC(=O)O)[C@@H](C)[C@@H]2CC(=O)O)c(CC)c1CO ZINC000238734391 KF Annotated Anodyne CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](Cl)[C@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000238734543 KF Annotated Reactive C=C([C@H]1[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)C(=O)[C@@H]1OC(=O)/C(C)=C\C)[C@@H](C[C@@H](O)C(C)(C)OC)OC(=O)/C(C)=C\C ZINC000238734819 KF Annotated Mild CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)CC)N(C)C)C(=O)N/C=C/c1cc(O[C@@H]2C[C@@H]3C(=O)N4CCC[C@@H]4C(=O)N3C2)ccc1OC ZINC000238734905 KF Annotated Anodyne CC(=O)OC[C@@]12C(=O)[C@H]3O[C@@H](OC(C)=O)[C@](C[C@H](OC(C)=O)c4ccoc4)([C@@H]3C)[C@H]1CCC[C@]21CO1 ZINC000238735104 KF Annotated Anodyne CCO[C@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@]3(C)[C@](O)([C@@](C)(O)[C@H]4CC(C)=C(C)C(=O)O4)CC[C@@]3(O)[C@@H]1C[C@H]2O ZINC000238735307 KF Annotated Mild CCCCCCCC[C@@H](OC(C)=O)C(=O)O[C@H]1CC(C)(C)[C@H]2CC=C(C=O)[C@@H]3[C@@H](O)OC(=O)[C@@]32[C@H]1O ZINC000238735600 KF Annotated Reactive COC(=O)[C@]1(C(=O)OC/C=C/c2ccccc2)[C@H]2C[C@@H](N(C)C[C@@]23O[C@H]3C)[C@@]23Nc4ccccc4[C@@]12CC(=O)O3 ZINC000238735749 KF Annotated Anodyne CCCCCCCC(=O)OCC[C@@H](O)/C=C/[C@H](O)[C@@H]1OC(=O)/C=C\C=C\C(=O)N(C(C)=O)C(=O)/C=C(/C)CC[C@H]2O[C@H]2[C@H]1OC(=O)NC(C)=O ZINC000238735758 KF Annotated Mild COC(=O)[C@]1(C(=O)OC/C=C/c2ccccc2)[C@H]2[C@@H](OC)[C@@H](N(C)C[C@@]23O[C@H]3C)[C@@]23Nc4ccccc4[C@@]12CC(=O)O3 ZINC000238735782 KF Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)CC(O)=C2C(=O)c3c(ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@H](C)[C@H](OC(C)=O)[C@]4(CO)O5)c3O)O[C@]21CO ZINC000238735794 KF Annotated Mild Oc1ccc([C@H]2Oc3c(cc(-c4cc5c(c(O)c4O)O[C@H](c4ccc(O)cc4)[C@H](O)[C@@H]5O)c(O)c3O)[C@H](O)[C@H]2O)cc1 ZINC000238735837 KF Annotated Clean C=C[C@H]1[C@H](Cc2nccc3c2[nH]c2ccccc23)C(C(=O)OC)=CO[C@@H]1O[C@@H]1O[C@H](COC(=O)/C=C\c2ccc(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238735839 KF Annotated Mild C=C[C@H]1[C@H](Cc2nccc3c2[nH]c2ccccc23)C(C(=O)OC)=CO[C@@H]1O[C@@H]1O[C@H](COC(=O)/C=C\c2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238735853 KF Annotated Mild COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccccc3)oc2c1OC ZINC000238735894 KF Annotated Anodyne CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@H](C)OC(C)=O ZINC000238735953 KF Annotated Anodyne COc1cc(C[C@@]2(O)CO[C@@H](c3cc(OC)c4c(c3)[C@H](CO)[C@H](c3ccc(O)c(OC)c3)O4)[C@H]2CO)ccc1O ZINC000238736365 KF Annotated Anodyne COc1c([C@@]23CCN(C)[C@@H]4CCC(=O)N(c5c(O)cccc52)[C@]43O)cc2c(c1O)N(C)[C@H]1C=C[C@@]34CCCN5CC[C@@]21[C@]53OC(=O)C4 ZINC000238736444 KF Annotated Clean CC(=O)OC[C@H]1O[C@@H](O[C@H](C)CC[C@@H]2[C@@H](C)CC(=O)CC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238736504 KF Annotated Anodyne CC[C@@]1(O)CCc2c(O)c3c(c(O)c2[C@@H]1O[C@H]1C[C@@H](N(C)C)[C@H](O[C@H]2C[C@@H](N(C)C)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000238736652 KF Annotated Clean Oc1ccc2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc2c(c1O)C[C@H](O)[C@@H](c1cc(O)c(O)c(O)c1)O2 ZINC000238736677 KF Annotated Clean COc1ccc(C[C@@]2(O)CO[C@H](c3cc(OC)c(O)c(-c4cc([C@H]5c6cc(O)c(OC)cc6C[C@@](O)(CO)[C@@H]5CO)cc(OC)c4O)c3)[C@H]2CO)cc1O ZINC000238736809 KF Annotated Anodyne CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](Cl)[C@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000238736910 KF Annotated Reactive CC(=O)O[C@H]1CC[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)c5ccc6c(c5)OCO6)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000238737034 KF Annotated Anodyne COC1=C2c3c4c5c(c(O)c(OC)cc5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@H](OC)[C@]41C[C@@](C)(O)[C@H]2[C@]1(C)O ZINC000238737052 KF Annotated Mild COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc(/C=C/C(=O)OCC[N+](C)(C)C)cc2OC)ccc1C ZINC000238737099 KF Annotated Bother CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)O[C@@H]3OC(C)=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 ZINC000238737169 KF Annotated Anodyne CC(=O)O[C@H]1CO[C@H](O[C@@H]2[C@@H](OCc3ccccc3)O[C@H]3CO[C@H](c4ccccc4)O[C@H]3[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238737234 KF Annotated Anodyne CC(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@]1(C[C@@H](c3ccoc3)O[C@H]1OC(C)=O)[C@@H](C)C(=O)[C@@H]2OC(C)=O ZINC000238737357 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@@H]4CC[C@@H](O)[C@H](C)O4)[C@@H](C)O2)C[C@]1(O)CC(C)=O)C(=O)c1c(O)cccc1C3=O ZINC000238737821 KF Annotated Clean C=C([C@H](C[C@@H](O)C(=C)C)OC(=O)/C(C)=C\C)[C@H]1[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)C(=O)[C@@H]1OC(=O)/C(C)=C\C ZINC000238737900 KF Annotated Mild COC(=O)CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OC[C@H](C[C@H]2O[C@@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000238737988 KF Annotated Anodyne CN1C(=O)N(C)[C@]2(Cc3c([nH]c4ccccc34)[C@@]3(C(=O)N(C)C(=N)N3C)[C@H]2c2c[nH]c3ccccc23)C1=O ZINC000238738031 KF Annotated Anodyne COC(=O)/C1=C/[C@@H]2[C@H](C[C@@H](OC(=O)/C=C\c3cn(C)cn3)[C@@]3(C)C=C[C@]1(O)O3)C(C)=C[C@H](O)[C@H]2C(C)C ZINC000238738106 KF Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)[C@@H](C)CC)Oc2ccc(OC)c(c2)/C=C\NC1=O ZINC000238738121 KF Annotated Anodyne CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)[C@H](O)[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000238738240 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@H](O)[C@H]1[C@H](OC2=O)[C@H](O)C=C2c3c(cc(O)c4c3C(=O)c3cccc(O)c3C4=O)C[C@@H]21 ZINC000238738390 KF Annotated Clean CC(=O)OCc1c(CCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(C)cc2c1C(=O)C(C)(C)[C@@H]2OC(C)=O ZINC000238738434 KF Annotated Anodyne CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 ZINC000238738474 KF Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc([C@@H](O)CNS(=O)(=O)O)cc1Br)=NO2 ZINC000238738926 KF Annotated Anodyne CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](COC(C)=O)O[C@H](OC[C@H](O)[C@@H](O)CO)[C@H]1OC(C)=O ZINC000238739129 KF Annotated Mild COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NO[C@@]3(C=C(Br)C(OC)=C(Br)[C@H]3O)C1)=NO2 ZINC000238739171 KF Annotated Anodyne CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@@]3(C[C@@H](c4ccoc4)O[C@@H]3OC(C)=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 ZINC000238739768 KF Annotated Anodyne C=C1[C@H](OC(=O)c2ccccc2)[C@@H](O)C(=O)C(C)(C)[C@@H]2O[C@H]2[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(O)[C@H](OC(C)=O)[C@H]2[C@H]1OC(=O)c1ccccc1 ZINC000238739950 KF Annotated Mild COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@H]3O[C@@H](CO)[C@H](OC(=O)/C=C/c4ccccc4)[C@@H](O)[C@@H]3O)oc2c1OC ZINC000238740066 KF Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)C2=C(C)[C@H](O)C[C@]2(C(C)(C)O)[C@H](OC(C)=O)[C@H]2[C@@]3(O)COC(C)(C)O[C@@H]3C[C@@H](OC(C)=O)[C@]12C ZINC000238740741 KF Annotated Anodyne COc1c(O)c([C@@]23CCN(C)[C@@H]4CCC(=O)N(c5c(O)cccc52)[C@]43O)cc2c1N(C)[C@@H]1C=C[C@@]34CCCN5CC[C@@]21[C@]53OC(=O)C4 ZINC000238740846 KF Annotated Clean C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)C(=C)[C@H](Cl)[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000238740934 KF Annotated Reactive C/C=C(\C)C(=O)OC[C@]1(C)[C@H]2[C@@H]3[C@@H](O)C(C)=C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)C[C@]21OC(=O)C(C)C ZINC000238740977 KF Annotated Mild CC(C)C[C@H]1C(=O)O[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C ZINC000238741022 KF Annotated Anodyne C=C1/C=C/[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CCC(=C)[C@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000238741276 KF Annotated Reactive C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC=C(C(=O)OC)[C@H]1Cc1nc(C(=O)OC)cc2c1[nH]c1ccccc12 ZINC000238741291 KF Annotated Mild CC(=O)O[C@H]1C[C@@]2(C)C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](OC(=O)c4ccccc4)[C@H](O)[C@H]3O)=CCC[C@@H]2[C@@](C)(CCC2=CCOC2=O)[C@@H]1C ZINC000238741447 KF Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H]([C@@H](C)CC)N(C)C)Oc2ccc(OC)c(c2)/C=C\NC1=O ZINC000238741789 KF Annotated Anodyne CC(=O)O[C@H](CC1=C(O)C(=O)OC1)[C@]1(C)[C@H]2CCC=C(C)[C@]2(C)[C@@H](OC(=O)c2cccnc2)[C@H](O)[C@]1(C)O ZINC000238741793 KF Annotated Anodyne COc1cc(C(=O)[C@H]2CO[C@@H](c3ccc(O)cc3)[C@@H]2CO)ccc1O[C@H](CO)[C@H](O)c1ccc(O)cc1 ZINC000238741952 KF Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2C=C3C(=O)c4c(O)cc(C)cc4C(=O)[C@@]34[C@@H]3C=C5C(=O)c6c(O)cc(C)cc6C(=O)[C@]52[C@H]([C@@H]3O)[C@@H]14 ZINC000238741980 KF Annotated Mild C=C1[C@@H](OC(=O)/C=C\c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)[C@@]34[C@H](C)C(=O)C[C@@](O)([C@@H](O)[C@@]132)C4(C)C ZINC000238742265 KF Annotated Mild C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)C[C@@H](OC(C)=O)CC(=C)[C@@H]2[C@H](OC(C)=O)[C@@]2(O)[C@H](OC(=O)[C@@H]2C)[C@H]1Cl ZINC000238742307 KF Annotated Reactive N[C@@H](Cc1cc(O)c2c(c1)S/C(=C1/C=Nc3c(O)ccc(C[C@H](N)C(=O)O)c3S1)C=N2)C(=O)O ZINC000238742991 KF Annotated Anodyne COC(=O)CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OC[C@@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)C(=O)[C@H]1O ZINC000238743044 KF Annotated Anodyne COC(=O)CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)C(=O)[C@H]1O ZINC000238743049 KF Annotated Anodyne COc1cc(/C=C\C(=O)NCCCCN(CCCN)C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O ZINC000238743115 KF Annotated Anodyne C=C[C@H]1[C@@H](O[C@H]2O[C@@H](COC(=O)/C=C\c3ccc(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@@H]1Cc1nccc2c1[nH]c1ccccc12 ZINC000238743426 KF Annotated Mild CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(C)=O)/C=C3\C[C@@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]3OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C ZINC000238743775 KF Annotated Anodyne O=C1C=C2O[C@@H](c3ccc(O)cc3)[C@]3(O)C(=O)c4c(O)cc(O)cc4O[C@]23C2=C1C[C@@H](O)[C@@H](c1ccc(O)cc1)O2 ZINC000238743823 KF Annotated Mild CC(=O)OC/C1=C/C/C=C(/Cl)CC[C@@H]2C[C@@H](OC(=O)C[C@H]1OC(C)=O)[C@H]([C@H](O)/C=C(\C)CC(=O)O)O2 ZINC000238743824 KF Annotated Anodyne C=C(COC(C)=O)[C@H]1C[C@H](OC(=O)/C(C)=C/C)/C(COC(=O)[C@H](C)[C@H](C)O)=C/CC[C@@]2(CO)O[C@@H]2C1 ZINC000238743936 KF Annotated Mild Cc1cc(O)c2c(c1)[C@@H]([C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c1ccc(-c3c(C)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)c(O)c1C2=O ZINC000238744398 KF Annotated Clean CC[C@@H]1[C@@H](/C=C/[C@](O)(CCN)[C@@H](C[C@@H](O)/C=C\C=C/C2CCCCC2)OP(=O)(O)O)OC(=O)C[C@H]1CC(=O)CC(=O)O ZINC000238744402 KF Annotated Anodyne CS[C@]1(CO)C(=O)N(C)[C@](Cc2cn([C@@]34C[C@@]5(SC)C(=O)N(C)[C@](CO)(SC)C(=O)N5[C@@H]3Nc3ccccc34)c3ccccc23)(SC)C(=O)N1C ZINC000238744754 KF Annotated Anodyne CC(=O)O[C@H]1/C=C(\COC(=O)C[C@@](C)(O)CC(=O)O)CC[C@@H](O)[C@@]2(C)O[C@@H]2C[C@H]2[C@H](C(C)(C)O)CC[C@]12C ZINC000238744769 KF Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@H]([C@H](C)CC)N(C)C)Oc2ccc(OC)c(c2)/C=C\NC1=O ZINC000238744799 KF Annotated Anodyne Oc1ccc([C@H]2Oc3c(cc([C@@H]4c5ccc(O)c(O)c5O[C@H](c5ccc(O)c(O)c5)[C@H]4O)c(O)c3O)C[C@@H]2O)cc1O ZINC000238744810 KF Annotated Clean CO[C@H]1CC[C@H](O)c2c1oc1c3c4c(cc1c2=O)-c1c(cc2cc(C)n(N)c(=O)c2c1O)C[C@@H]4OCO3 ZINC000238744836 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)CC)N(C)C(C)=O)C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)/C=C\NC(=O)[C@@H]3CCCN3C(=O)[C@H]21 ZINC000238744959 KF Annotated Anodyne COC(=O)CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OC[C@H](C[C@H]2O[C@@H]2[C@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000238745132 KF Annotated Anodyne C=C[C@](C)(O)[C@@H](C[C@H]1[C@](C)(OC(C)=O)C[C@@H](OC(C)=O)[C@H]2C(C)(C)[C@H](O)CC[C@@]21COC(C)=O)OC(C)=O ZINC000238745485 KF Annotated Mild Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](c3cc4c(c(O)c3O)O[C@H](c3ccc(O)c(O)c3)[C@H](O)[C@@H]4O)[C@H]2O)cc1 ZINC000238745621 KF Annotated Clean C/C=C(/C)C(=O)O[C@@H]1c2cc3c(c4c2[C@@]2(CO4)/C(=C\C(=O)OC)[C@@H](OC(=O)/C(C)=C\C)[C@](C)(O[C@@]2(O)C(=O)OC)[C@@H]1C)OCO3 ZINC000238745849 KF Annotated Anodyne CC[C@](C)(O)C(=O)N[C@@H]1CCCN1C(=O)[C@H]1[C@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc4c(cc3[C@@]1(O)[C@H]2O)OCO4 ZINC000238746382 KF Annotated Anodyne CC(=O)O[C@H]1C[C@@]23COC(=O)/C=C(/C)CCOC(=O)/C=C/C=C\C(=O)O[C@@H]4C[C@@H](O[C@@H]2C=C1C)[C@@]1(CO1)[C@]43C ZINC000238746513 KF Annotated Anodyne CCCCCCCC(=O)OCC/C=C\[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C\C=C\C(=O)N(C(C)=O)C(=O)/C=C(\C)CC[C@H]2O[C@@H]2[C@H]1OC(=O)NC(C)=O ZINC000238746783 KF Annotated Mild CC(=O)OC/C1=C\[C@H](O)[C@H]([C@H](C)COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)[C@H](C)OC(C)=O)/C(C)=C/CC1 ZINC000238746884 KF Annotated Anodyne CCCCCC(=O)O[C@H]1C=C2C[C@@]34SS[C@]5(CC6=C[C@H](OC(=O)CCC)[C@@H]7O[C@@H]7[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]2O[C@@H]12 ZINC000238746992 KF Annotated Reactive CC(=O)O[C@@H]1[C@H](C)CC(O)=C2C(=O)c3c(ccc(-c4ccc(O)c5c4O[C@@]4(CO)C(=C(O)C[C@@H](C)[C@H]4OC(C)=O)C5=O)c3O)O[C@@]21CO ZINC000238747119 KF Annotated Mild CC(=O)OC[C@H]1O[C@@H](O[C@H](C)/C=C/[C@H]2C(C)=C[C@@H](OC(C)=O)CC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238747147 KF Annotated Anodyne CC(C)[C@@H](C(=O)N[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C ZINC000238747516 KF Annotated Anodyne CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000238747674 KF Annotated Anodyne C=C(COC(C)=O)[C@H]1C[C@@H](OC(=O)C=C(C)C)/C(COC(=O)[C@H](C)[C@H](C)O)=C/CC[C@@]2(CO)O[C@@H]2C1 ZINC000238747755 KF Annotated Mild CC(=O)O[C@H]1C[C@]2(C)O[C@]3(COC(=O)C3)C[C@H](O)[C@]2(C)[C@H]2CC[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@]12C ZINC000238748850 KF Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C(\CO)[C@@H](OC(C)=O)C/C=C(\C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000238748890 KF Annotated Mild CC[C@H](C)[C@H](N)C(=O)N[C@@H](C(=O)N1CC[C@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]21)[C@@H](C)CC ZINC000238748915 KF Annotated Anodyne CC[C@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@H]([C@H](O)c2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000238748992 KF Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2[C@@H](O)/C=C3/[C@@H](O)C[C@H](OC(C)=O)[C@@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)C3(C)C ZINC000238749133 KF Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CC[C@@H]1CC[C@]3(C(=O)C[C@H]4C(=C)C[C@@H](O)[C@H]5C(=C)C(=O)O[C@@H]5[C@H]43)C3=C1[C@H]2C(=C)C3=O ZINC000238749225 KF Annotated Mild C=C(C)[C@H]1C=C[C@@H](OC(C)=O)[C@@]2(CO)[C@H](OC(=O)c3ccccc3)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@]3(OC(C)=O)C(=O)[C@@](C)(O)[C@H]12 ZINC000238749294 KF Annotated Mild CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)CC)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(OC)c(c3)/C=C\NC(=O)[C@@H]3CCCN3C(=O)[C@H]21 ZINC000238749559 KF Annotated Anodyne CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)N(C)C)Oc2ccc(c(O)c2)/C=C\NC1=O ZINC000238749724 KF Annotated Anodyne COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@]45CO[C@H](CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)C5=O)cc(OC)c1OC ZINC000238749742 KF Annotated Anodyne CCCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)C(=O)C=C[C@]2(C)[C@H]1OC(C)=O ZINC000238749774 KF Annotated Mild CCCCC[C@H](O)CCCCCCCCCCC[C@H](OS(=O)(=O)O)[C@H](O)CC[C@H](O)[C@H](O)CC[C@H](O)[C@H](O)CCC[C@@H](O)C(N)=O ZINC000238750242 KF Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@H](Cc2ccccc2)N(C)C)Oc2ccc(O)c(c2)/C=C\NC1=O ZINC000238750342 KF Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCC[C@H](O)[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000238750367 KF Annotated Anodyne CCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2O[C@@]2([C@H](C)C(=O)OC)C(=O)[C@@H]2[C@@H](C)[C@@H](O)C[C@@H](OC(C)=O)[C@@]12C ZINC000238750566 KF Annotated Anodyne CO[C@@H]1C(Br)=CO[C@@]2(C[C@@H]1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@@H](O)CN)cc1Br)[C@@H]2O ZINC000238750642 KF Annotated Reactive C[C@@H]1CC2=C(C(=O)c3c(O)cc4c(c3C2=O)O[C@@H]2c3cc(O)cc(O)c3C(=O)[C@@H]3[C@@H](C)O[C@H](C)[C@@H](O)[C@]23O4)[C@@H](C)O1 ZINC000238750939 KF Annotated Mild O=c1oc2c(O)c(O)cc3c2c2c(O)c(c(O)cc12)Oc1c(cc(O)c(O)c1O)COOC[C@H]1O[C@@H](O)[C@H]2OOCc4cc(O)c(O)c(O)c4-c4cc(c(O)c(O)c4O)OCO[C@H]2[C@H]1OOC3 ZINC000238750958 KF Annotated Reactive C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CC(=O)[C@]3(CC[C@@H]4C[C@@H](O)[C@H]5C(=C)C(=O)O[C@@H]5[C@H]5C(=C)C(=O)C3=C45)[C@H]21 ZINC000238751338 KF Annotated Mild C=C1[C@@H](OC(C)=O)CC(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@@H]1OC(C)=O ZINC000238751579 KF Annotated Mild C=C1/C=C/C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@H]1OC(C)=O ZINC000238751671 KF Annotated Mild COC[C@@]1(O)Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5ccc6c(c5)OCO6)OC[C@H]34)c(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2 ZINC000238751770 KF Annotated Anodyne NC1=NC(=N\CCS(=O)(=O)O)/C(=C/[C@H]2CN(C(=O)c3cc(Br)c(Br)[nH]3)[C@H](c3c[nH]c(N)n3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)N1 ZINC000238751870 KF Annotated Mild COc1cc([C@H]2OC[C@](O)(Cc3cc(OC)c4c(c3)[C@H](CO)[C@H](c3ccc(O)c(OC)c3)O4)[C@@H]2CO)ccc1O ZINC000238751989 KF Annotated Anodyne CC(C)CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)CC(C)C)O[C@H](COC(=O)CC(C)C)[C@@H](O)[C@@H]2OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@@H](O)[C@@H]1O ZINC000238752010 KF Annotated Anodyne N=C1NC(=O)[C@@H](/C(=C/CNC(=O)c2cc(Br)c(Br)[nH]2)c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)N1 ZINC000238752082 KF Annotated Anodyne COC(=O)[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1OC[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000238752162 KF Annotated Bother C/C=C(/C)C(=O)O[C@H]1C2=CC(OC)=C(OC)C(=O)[C@@]23COc2c4c(cc(c23)[C@H](OC(C)=O)[C@H](C)[C@]1(C)O)OCO4 ZINC000238752234 KF Annotated Mild C=C1[C@H](OC(C)=O)[C@@]23C[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(COC3=O)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1COC(C)=O ZINC000238752320 KF Annotated Mild CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)N(C)C)Oc2ccc(OC)c(c2)/C=C\NC1=O ZINC000238752331 KF Annotated Anodyne COC(=O)[C@@]12O[C@]3(C)OC(=O)[C@@](C)([C@@H]3C=C[C@@]1(C)C(=O)c1ccoc1)[C@@]21C[C@H]2[C@H](CC(=O)OC2(C)C)O1 ZINC000238752481 KF Annotated Anodyne COC(=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]3CC/C(=C\C(=O)N(C)CCOC(C)=O)[C@H](C)[C@@H]3[C@H](OC(C)=O)C(=O)[C@@H]12 ZINC000238752582 KF Annotated Anodyne C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3OC(C)=O ZINC000238752633 KF Annotated Mild C=C[C@@H]1[C@H](O[C@H]2O[C@@H](COC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@H]1Cc1nccc2c1[nH]c1ccccc12 ZINC000238752639 KF Annotated Mild COc1ccc2cc1/C=C\NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@@H](CCN1C(=O)[C@H](CC(C)C)N(C)C)O2 ZINC000238752771 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@]1(C)O[C@@H]1C ZINC000238752943 KF Annotated Anodyne CO[C@H]1CC[C@H](O)c2c1oc1c(O)c3c4c(c1c2=O)OCO[C@H]4Cc1cc2cc(C)n(N)c(=O)c2c(O)c1-3 ZINC000238753016 KF Annotated Anodyne COC(=O)[C@]1([C@@H]2CCC(=O)O2)CC(=O)c2c(cc(C)c(-c3c(C)cc(O)c4c3O[C@@](C(=O)OC)([C@@H]3CCC(=O)O3)CC4=O)c2O)O1 ZINC000238753222 KF Annotated Anodyne C=C(C)[C@H]1C[C@@H](O)[C@](C)(O)[C@@H](OC(=O)/C(C)=C\C)C[C@H]2O[C@@]2(C)[C@@H](OC(C)=O)[C@H]1OC(=O)/C(C)=C\C ZINC000238753444 KF Annotated Mild CCCCCCCCCCCCC[C@H](O)[C@H](C)[C@H]1OC(=O)[C@@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]1C ZINC000238753523 KF Annotated Mild COc1c2c(c(O)c3c1[C@H](O)Cc1cc(CC(C)=O)c(C(=O)O)c(O)c1-3)C(=O)c1cccc(O)c1C2=O ZINC000238753576 KF Annotated Clean COc1cc(/C=C\C(=O)N(CCCCN)CCCNC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)ccc1O ZINC000238753685 KF Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]3(CC[C@H]4[C@@H](/C=C(\C)C(=O)[C@@]2(OC(C)=O)C[C@]1(C)OC(C)=O)C4(C)C)CO3 ZINC000238753842 KF Annotated Mild COC(=O)[C@H]1c2cc3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@@H]4CC[C@H](O)[C@H](C)O4)[C@@H](C)O2)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000238753895 KF Annotated Clean COc1ccc(C[C@H]2COC(=O)[C@@]2(Cc2cc(OC)c(OC(C)=O)c(OC)c2)OC(C)=O)cc1OC ZINC000238754086 KF Annotated Anodyne C[C@@H]1O[C@@H](OC(=O)[C@@H]2[C@H](CCCCCCCCCCCCC[C@@H](C)O)OC(=O)[C@@H]2C)[C@H](O)[C@H](O)[C@H]1O ZINC000238754170 KF Annotated Anodyne CCCCCCCC[C@H]1CC(=O)N[C@@H](CO)C(=O)O[C@H](CCCCCCC)CC(=O)N[C@@H](CO)C(=O)O1 ZINC000238754190 KF Annotated Mild COC1=CC(=O)C2=C3C1=C1C(OC)=CC(=O)c4c(O)c(OC)c5c(c41)[C@H]3[C@@H](C(OC)=C2O)[C@@H](C(C)=O)[C@@](C)(O)C5 ZINC000238754501 KF Annotated Mild COc1cc(C(=O)O[C@@H]2[C@@H](OC[C@@]3(C)CCC[C@]4(C)C5=C(CC[C@@H]34)C(=O)C3=C(C)C(=O)O[C@H]3C5)O[C@@H](CO)[C@H](O)[C@H]2O)cc(OC)c1O ZINC000238754830 KF Annotated Mild O=C(O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)[C@@H]1[C@@H](c2ccc(O)c(O)c2)[C@H](C(=O)O)[C@H]1c1ccc(O)cc1 ZINC000238754941 KF Annotated Clean CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6cc(C[C@@H](O)C(C)(C)O)ccc6c5C[C@@H]4CC[C@@]3(O)[C@]23O[C@@H]3[C@@H]1O ZINC000238755019 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H](C)CC[C@H]2C(C)=CC(=O)CC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238755154 KF Annotated Mild C=C1CC[C@@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)CC(=C)[C@H]2[C@@H](OC(C)=O)[C@@]2(O)[C@H](C)C(=O)O[C@@H]2[C@@H]1Cl ZINC000238755674 KF Annotated Reactive CCC(=O)N1c2c(cc([C@@]34CCN(C)[C@@H]5CCC(=O)N(c6c(O)cccc63)[C@]54O)c(OC)c2O)[C@]23CCN4CC=C[C@@]5(CC[C@@H]12)CC(=O)O[C@@]453 ZINC000238755707 KF Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC=C2C(=O)N3Cc4cc5ccccc5nc4[C@@H]3C[C@H]21 ZINC000238755798 KF Annotated Mild Cc1cc(O)c2c(c1)[C@@H]([C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)c1ccc(-c3c(C)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)c(O)c1C2=O ZINC000238755919 KF Annotated Clean CC(=O)OC[C@H]1O[C@@H](c2c(OC(C)=O)c([C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)cc4)oc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238756063 KF Annotated Anodyne COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2CC3=C4CC(=O)O[C@@H](C5=CC(=O)O[C@H]5O)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O ZINC000238756110 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@@](C)(O)[C@@H](C)[C@H]2O[C@@]13CC(=O)C(OC)=C(OC)[C@@]31COc3c4c(cc2c31)OCO4 ZINC000238756155 KF Annotated Mild COc1c2cc(c(O[C@@H]3C[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)c1OC)CCCC[C@@H](O)CCc1ccc(O)c-2c1 ZINC000238756190 KF Annotated Clean COC1=C2c3c4c5c(c(O)c(OC)cc5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@@H](OC)[C@]41C[C@@](C)(O)[C@H]2[C@]1(C)O ZINC000238756205 KF Annotated Mild C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(=O)C(C)C)[C@@H]1OC(C)=O ZINC000238756264 KF Annotated Mild CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)CC)N(C)C)C(=O)N/C=C/c1cc(O[C@H]2C[C@@H]3C(=O)N4CCC[C@@H]4C(=O)N3C2)ccc1OC ZINC000238756299 KF Annotated Anodyne C=C(CC/C=C(/C)COC(C)=O)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@H]1O ZINC000238756686 KF Annotated Mild CON1O/C=C\C=C(N)\C=C\C[C@@H]2CC(=O)O[C@H](COC(C)=O)/C=C/[C@@H](O)/C(C)=C\Cc3cccc(c3C(=O)O2)O1 ZINC000238756763 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@H]1OC(=O)/C(C)=C/C ZINC000238756858 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@H]1OC(=O)/C(C)=C\C ZINC000238756874 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@H](OC(=O)/C(C)=C/C)[C@H](OC(C)=O)[C@@H]1OC(=O)/C(C)=C\C ZINC000238756888 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C/C)[C@H](OC(C)=O)[C@@H]1OC(=O)/C(C)=C\C ZINC000238756902 KF Annotated Anodyne CC[C@H]1/C=C/[C@@H](O)[C@@H](C)OC(=O)/C(C)=C\[C@@H]2C(=O)NC3=CC(=O)c4c(cc(C)c(O)c4C(=O)CC1)[C@]32O ZINC000238756914 KF Annotated Mild CC1=C[C@@H]([C@@H](O)[C@@H](C)[C@H]2CC(=O)[C@@]3(C)C2=CC[C@]2(O)C[C@]45OC(=O)C[C@H]4OC(C)(C)[C@@H]5CC[C@H]23)OC1=O ZINC000238757011 KF Annotated Anodyne COc1cc(C[C@H]2C(=O)OC[C@@H]2[C@@H](O)c2ccc(O[C@@H](CO)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O ZINC000238757572 KF Annotated Anodyne CC(=O)O/C1=C(\C)[C@@H](OC(C)=O)C[C@H](O)/C(CO)=C/[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@H]1OC(C)=O)C2(C)C ZINC000238757806 KF Annotated Anodyne COC(=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)N(C)CCOC(C)=O)[C@H](C)[C@@H]3[C@@H](OC(C)=O)C(=O)[C@H]21 ZINC000238757957 KF Annotated Anodyne C=C1C2=C[C@@H](OC)O[C@]2(OC)C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C ZINC000238757965 KF Annotated Mild Cc1cc(O)c2c(c1)C(=O)C1=C(C3=C4C(=O)c5cc(C)cc(O)c5C(=O)C4=C(O)C[C@H]3O)[C@@H](O)CC(O)=C1C2=O ZINC000238758086 KF Annotated Mild COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@@H](C(=O)OC)[C@H](c1ccc(O)c(O)c1)O2 ZINC000238758235 KF Annotated Clean CC(=O)OC[C@H]1O[C@@H](O[C@H](C)/C=C/[C@@H]2C(C)=CC(=O)CC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238758329 KF Annotated Mild CC1=C[C@@H]([C@@H](O)[C@@H](C)C2=C3CC[C@]4(O)C[C@]56OC(=O)C[C@H]5OC(C)(C)[C@@H]6CC[C@H]4[C@@]3(C)[C@@H](O)C2)OC1=O ZINC000238758351 KF Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@](C)(OC(=O)c3cccnc3)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238759079 KF Annotated Mild COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2OC[C@H]2[C@@H](c3cc(OC)c(O)c(OC)c3)O[C@@H](c3cc(OC)c(O)c(OC)c3)[C@@H]2CO)ccc1O ZINC000238759352 KF Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)C(C)C ZINC000238759458 KF Annotated Mild COC[C@@]1(O)Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cc6c(c5OC)OCO6)OC[C@H]34)c(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2 ZINC000238759813 KF Annotated Anodyne CC(=O)OC/C1=C\[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)C(=O)/C(C)=C/C[C@@H]1O)C2(C)C ZINC000238759943 KF Annotated Mild COC(=O)[C@]1(C(=O)OC/C=C/c2ccccc2)[C@H]2[C@@H](OC)[C@H](N(C)C[C@@]23O[C@H]3C)[C@@]23Nc4ccccc4[C@@]12CC(=O)O3 ZINC000238760061 KF Annotated Anodyne N[C@H]1CSSC[C@@H](C(=O)N/C=C\c2c[nH]c3cc(Br)c(Br)cc23)NC1=O ZINC000238760071 KF Annotated Reactive CCCCO[C@@H]1O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@H]1OC(=O)CCC ZINC000238760240 KF Annotated Anodyne CO[C@@]12N=C(N)N[C@@H]1[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)C=C2c1nc(N)[nH]c1CCCNC(=O)c1cc(Br)c(Br)[nH]1 ZINC000238760537 KF Annotated Anodyne CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)(C)[C@H](O)COc2c3occc3cc3ccc(=O)oc23)[C@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1 ZINC000238760834 KF Annotated Anodyne CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(C)(C)[C@H](O)COc1c2occc2cc2ccc(=O)oc12)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1 ZINC000238760855 KF Annotated Anodyne CC(C)(O[C@@H]1O[C@H](CO)[C@@H](OC(C)(C)[C@H](O)COc2c3occc3cc3ccc(=O)oc23)[C@H](O)[C@H]1O)[C@H](O)COc1c2occc2cc2ccc(=O)oc12 ZINC000238760867 KF Annotated Anodyne CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)(C)[C@H](O)COc2c3occc3cc3ccc(=O)oc23)[C@H]1O)[C@H](O)COc1c2occc2cc2ccc(=O)oc12 ZINC000238760891 KF Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O ZINC000238760973 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](O)C[C@H](c2ccc3c(c2O)C(=O)C2=C(O)[C@@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](OC(=O)c5ccccc5O)[C@H]4C[C@H]2[C@]3(C)OC)O[C@@H]1C ZINC000238761121 KF Annotated Mild COc1cc([C@H]2Oc3c(OC)cc(C[C@@]4(O)CO[C@H](c5ccc(O)c(OC)c5)[C@H]4CO)cc3[C@@H]2CO)ccc1O ZINC000238761187 KF Annotated Anodyne CC(=O)CCc1ccc(O[C@@H]2O[C@H](COC(=O)/C=C\c3ccccc3)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1 ZINC000238761389 KF Annotated Clean CC(=O)OC/C1=C\[C@@H](OC(C)=O)[C@H]2C[C@@H](OC(C)=O)C(C)=C([C@H](OC(C)=O)/C(OC(C)=O)=C(/C)[C@@H](O)CC1=O)C2(C)C ZINC000238761534 KF Annotated Mild CC1=C[C@@H]2O[C@H]3CC[C@@](C)([C@]2(COC(=O)[C@H]2O[C@]2(C)CCOC(=O)/C=C/C=C\C(=O)O)C=C1)[C@@]31CO1 ZINC000238762022 KF Annotated Anodyne CC(=O)OC(C)(C)[C@H]1CC[C@@]2(C)[C@H](O)/C=C(\COC(=O)C[C@@](C)(O)CC(=O)O)CC[C@H](O)[C@]3(C)O[C@H]3C[C@H]12 ZINC000238762041 KF Annotated Anodyne CC(=O)O[C@H]1[C@@H]2C(O)=C3C(=O)c4c(O)cc(C)cc4C(=O)[C@@]34[C@H]3C(O)=C5C(=O)c6c(O)cc(C)cc6C(=O)[C@]52[C@H]([C@@H]3O)[C@@H]14 ZINC000238762315 KF Annotated Mild Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@H](C(C)C)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000238762549 KF Annotated Mild COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@@H](O)[C@@H](C2)N3C)cc(OC)c1OC ZINC000238762612 KF Annotated Anodyne COc1cc(/C=C\C(=O)NCCCCN(CCCN)C(=O)/C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O ZINC000238762706 KF Annotated Anodyne Oc1ccc2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc2c(c1O)C[C@@H](O)[C@@H](c1cc(O)c(O)c(O)c1)O2 ZINC000238762713 KF Annotated Clean COc1cc(/C=C\C(=O)N(CCCN)CCCCNC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O ZINC000238762721 KF Annotated Anodyne COc1cc(/C=C/C(=O)NCCCCN(CCCN)C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O ZINC000238762736 KF Annotated Anodyne COc1cc(/C=C\C(=O)N(CCCCN)CCCNC(=O)/C=C\c2cc(OC)c(O)c(OC)c2)ccc1O ZINC000238762786 KF Annotated Anodyne CCCCCC/C=C\C[C@@H]1CC(=O)N[C@@H](CO)C(=O)O[C@@H](CCCCCCC)CC(=O)N[C@@H](CO)C(=O)O1 ZINC000238762787 KF Annotated Mild COc1cc(/C=C/C(=O)N(CCCCN)CCCNC(=O)/C=C\c2cc(OC)c(O)c(OC)c2)ccc1O ZINC000238762801 KF Annotated Anodyne CCCCCC/C=C/C[C@@H]1CC(=O)N[C@@H](CO)C(=O)O[C@@H](CCCCCCC)CC(=O)N[C@@H](CO)C(=O)O1 ZINC000238762807 KF Annotated Mild COc1cc(/C=C/C(=O)N(CCCCN)CCCNC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)ccc1O ZINC000238762818 KF Annotated Anodyne CC(=O)[C@H]1c2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2C[C@@]2(C(=O)/C=C(/C)O)COc3cc(O)c(O)cc3[C@H]12 ZINC000238763083 KF Annotated Mild CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)[C@H](C)N(OC(C)=O)[C@@H]12)C(C)C ZINC000238763105 KF Annotated Mild COc1ccc2cc1/C=C\NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1[C@H](CCN1C(=O)[C@H](Cc1ccccc1)N(C)C)O2 ZINC000238763362 KF Annotated Anodyne COC(=O)CCCCCCCCOC(=O)/C=C(\C)C[C@H]1OC[C@H](C[C@H]2O[C@@H]2[C@H](C)[C@H](C)O)[C@@H](O)[C@@H]1O ZINC000238763363 KF Annotated Anodyne C=C(C)[C@H]1C=C[C@@H](O)[C@@]2(CO)[C@H](OC(=O)c3ccccc3)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@]3(OC(C)=O)C(=O)[C@@](C)(OC(C)=O)[C@H]12 ZINC000238763742 KF Annotated Mild N=C1N/C(=N/CCS(=O)(=O)O)[C@H](/C(=C/CNC(=O)c2cc(Br)c(Br)[nH]2)c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)N1 ZINC000238763817 KF Annotated Mild COc1ccc2cc1/C=C\NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](Cc1ccccc1)N(C)C)O2 ZINC000238763852 KF Annotated Anodyne COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3OC[C@@H](C(=O)c4cc(OC)c(O)c(OC)c4)[C@@H]3CO)cc2OC)ccc1O ZINC000238763954 KF Annotated Anodyne COc1cc(/C=C\C(=O)O[C@H]2[C@H](O[C@@H](CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)OC[C@@H](O)[C@@H]2O)ccc1O ZINC000238764055 KF Annotated Clean C=C1CC[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@](C)(O)[C@@]2(C)[C@@H](CC1=CC(=O)OC1)OC(C)=O ZINC000238764123 KF Annotated Mild CC(=O)OC[C@@H]1C(C)(C)CC[C@H](OC(C)=O)[C@]12COC(=O)[C@@]13C[C@@H](C[C@H](OC(C)=O)[C@H]12)[C@@H](C)[C@H]3OC(C)=O ZINC000238764236 KF Annotated Anodyne CC(=O)Oc1ccc(C(=O)O[C@H]2O[C@H](COC(=O)c3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)[C@@H](OC(C)=O)[C@@]2(COC(=O)c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)OC(C)=O)cc1 ZINC000238764769 KF Annotated Anodyne COC(=O)[C@]1(C(=O)OC/C=C/c2ccccc2)[C@H]2C[C@H](N(C)C[C@@]23O[C@@H]3C)[C@@]23Nc4ccccc4[C@@]12CC(=O)O3 ZINC000238764781 KF Annotated Anodyne CCC(=O)N1c2c(cc([C@]34CCN[C@@]5(CCC(=O)N5c5c(O)cccc53)C4=O)c(OC)c2O)[C@]23CCN4CC=C[C@@]5(CC[C@@H]12)CC(=O)O[C@@]453 ZINC000238765004 KF Annotated Anodyne COc1ccc2c(O)c(NC(=O)c3ccc(O)c(C(=O)O[C@@H]4[C@@H](C)/C=C(/C)C(=O)c5c(O)c(C)cc6c5C(=O)C5=C(NC[C@](C)(O5)C(=O)[C@H]4O)C6=O)n3)c(=O)oc2c1 ZINC000238765134 KF Annotated Mild CC(=O)Oc1ccc([C@H]2Oc3cc(O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc(OC(C)=O)c3C[C@@H]2OC(C)=O)cc1OC(C)=O ZINC000238765151 KF Annotated Anodyne CC(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(CO)[C@H](CCC[C@]23CO3)[C@@]2(C)CC[C@@]3(COC(=O)C3)O[C@@]12C ZINC000238765165 KF Annotated Anodyne CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)[C@H](C)N[C@@H]12)C(C)C ZINC000238765340 KF Annotated Anodyne C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](O)C(=O)C[C@@](O)([C@@H](OC(C)=O)[C@@]132)C4(C)C ZINC000238765345 KF Annotated Mild CC(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@](C=O)(C[C@H](OC(C)=O)c1ccoc1)[C@H](C)C(=O)[C@@H]2OC(C)=O ZINC000238765897 KF Annotated Mild CC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]2[C@H](O)C(CO)=C(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000238765963 KF Annotated Anodyne CC(=O)O[C@@H]1C/C=C(\C)C[C@@H](OC(C)=O)[C@@H](CC(=O)O)[C@H](OC=O)[C@@H]2O[C@@]2(C)[C@H](OC(C)=O)C/C=C\1C ZINC000238766342 KF Annotated Anodyne CC(=O)O[C@@H]1C/C=C(/C)C[C@@H](OC(C)=O)[C@@H](CC(=O)O)[C@H](OC=O)[C@@H]2O[C@@]2(C)[C@H](OC(C)=O)C/C=C\1C ZINC000238766353 KF Annotated Anodyne CC(=O)O[C@@H]1C/C=C(\C)C[C@@H](OC(C)=O)[C@@H](CC(=O)O)[C@H](OC=O)[C@@H]2O[C@@]2(C)[C@H](OC(C)=O)C/C=C/1C ZINC000238766365 KF Annotated Anodyne CC(=O)O[C@@H]1C/C=C(/C)C[C@@H](OC(C)=O)[C@@H](CC(=O)O)[C@H](OC=O)[C@@H]2O[C@@]2(C)[C@H](OC(C)=O)C/C=C/1C ZINC000238766381 KF Annotated Anodyne C=C1[C@H](OCC)[C@@]2(O)OC[C@]34C(=C(C)c5c(C)cc(O)c(OCC)c5[C@H]23)OC(=O)[C@@H](OC(=O)[C@@](C)(O)CC)[C@H]14 ZINC000238766398 KF Annotated Mild COC(=O)/C1=C/[C@H]2[C@H](C(C)C)C=C[C@@](C)(O)[C@H]2C[C@@H](OC(=O)/C=C/c2cn(C)cn2)[C@@]2(C)C=C[C@]1(O)O2 ZINC000238766542 KF Annotated Anodyne CN1C(=N)N(C)[C@]2(C1=O)[C@@H](c1c[nH]c3ccccc13)[C@]1(NC(N)=NC1=O)[C@H]2c1c[nH]c2cc(Br)ccc12 ZINC000238766710 KF Annotated Anodyne COc1cc(/C=C/C(=O)NCCCN(CCCCN)C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)ccc1O ZINC000238766735 KF Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@H](C2=C(C)[C@@H](O)CC2=O)[C@H]1CCC(C)=O ZINC000238767075 KF Annotated Mild C=C(COC(C)=O)[C@H]1C[C@H](OC(=O)/C(C)=C\C)/C(COC(=O)[C@H](C)[C@H](C)O)=C/CC[C@@]2(CO)O[C@@H]2C1 ZINC000238767517 KF Annotated Mild Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](c3cc4c(c(O)c3O)O[C@H](c3ccc(O)c(O)c3)[C@H](O)[C@H]4O)[C@H]2O)cc1 ZINC000238767618 KF Annotated Clean C/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H](C(=O)C1=C(O)C(C)=C(O)[C@@](C)(O)C1=O)[C@H]2/C=C/C ZINC000238767832 KF Annotated Mild CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)N(C)C)Oc2ccc(OC)c(c2)/C=C\NC1=O ZINC000238767909 KF Annotated Anodyne COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](Oc3cc(O)cc4c3C[C@H](O)[C@@H](c3ccc(O)c(O)c3)O4)O[C@@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@H]2O)ccc1O ZINC000238767991 KF Annotated Clean CC[C@H](OC(=O)[C@H](CCCCN(O)C(=O)/C=C\CCCCCCCC(=O)O)NC(=O)[C@H](NC(=O)c1ccccc1O)[C@H](C)O)[C@@H](C)C(=O)N[C@@H]1CCCCN(O)C1=O ZINC000238768085 KF Annotated Anodyne CC[C@H](C)CCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O ZINC000238768116 KF Annotated Anodyne COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(O)c([C@H](CO)[C@H](O)c3ccc(O)c(CO)c3)c2)ccc1O ZINC000238768132 KF Annotated Anodyne COc1cc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O)c(-c4cc([C@H]5c6cc(O)c(OC)cc6C[C@@](O)(CO)[C@@H]5CO)cc(OC)c4O)c3)[C@H]2CO)ccc1O ZINC000238768432 KF Annotated Anodyne CO[C@@H]1CO[C@H](Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc5c(cc24)OCO5)C(=O)OC3)[C@H](O)[C@H]1OC ZINC000238768436 KF Annotated Anodyne CC[C@H](C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N1CC[C@H]2Oc3ccc(OC)c(c3)/C=C\NC(=O)[C@H]3CCCN3C(=O)[C@@H]21)N(C)C ZINC000238768693 KF Annotated Anodyne CC[C@@](C)(O)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)c(O)c3)Oc3cc(OC)cc(OC)c3[C@@]1(O)[C@H]2O ZINC000238768758 KF Annotated Anodyne CCCc1c(Cl)c2c(c(=O)n1C)C(=O)c1c(ccc3c(OC)c4oc5c(c(=O)c4c(O)c13)[C@H](O)[C@H](O)C[C@H]5O)C2=O ZINC000238768797 KF Annotated Clean CC(C)=CCC/C(C)=C/CN(CCC[C@@H](C(=O)O[C@@H](C)[C@H](OS(=O)(=O)O)c1ccc(OS(=O)(=O)O)c(COS(=O)(=O)O)c1)[N+](C)(C)C)C(=N)N ZINC000238768848 KF Annotated Mild CCCc1c(Cl)c2c(O)c3c(c(O)c2c(=O)n1C)-c1c(c(OC)c(O)c2c(=O)c4c(oc12)[C@@H](O)C[C@H](O)[C@@H]4O)CC3 ZINC000238768993 KF Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1Cc1nccc2c1[nH]c1ccccc12 ZINC000238769096 KF Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1CC(=O)[C@@]3(CC[C@H]4C[C@@H](O)[C@H]5C(=C)C(=O)O[C@@H]5[C@@H]5C(=C)C(=O)C3=C45)[C@H]12 ZINC000238769185 KF Annotated Mild O=C1c2c(O)cc(O)cc2O[C@@]12c1cc3c(c(O)c1O[C@]2(O)c1ccc(O)cc1)C[C@H](O)[C@@H](c1ccc(O)cc1)O3 ZINC000238769198 KF Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H](C)C[C@@]2(O)[C@@H](O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](O)[C@@H]1OC(C)=O ZINC000238769626 KF Annotated Mild C=C[C@H]1[C@H](Cc2nccc3c2[nH]c2ccccc23)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@@H](COC(=O)/C=C\c2cc(OC)c(O)c(OC)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238769754 KF Annotated Mild CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@](C)(O)/C=C2\[C@H](OC(=O)c3ccccc3)[C@@](C)(OC(C)=O)C[C@@]2(O)C(=O)[C@H](C)/C=C/C(C)(C)[C@H]1OC(C)=O ZINC000238769933 KF Annotated Anodyne CC[C@H](C)[C@H]1OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@@H](CC(C)C)NC1=O ZINC000238769958 KF Annotated Anodyne C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1CC(OC(C)=O)=C(C)[C@](O)([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000238769972 KF Annotated Mild COc1c([C@@]23CCN(C)[C@@H]4CCC(=O)N(c5c(O)cccc52)[C@]43O)cc2c(c1OC)N(C)[C@H]1C=C[C@@]34CCCN5CC[C@@]21[C@]53OC(=O)C4 ZINC000238770109 KF Annotated Clean C=C1[C@@H]([C@@]2(C)[C@H](OC(C)=O)CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@H](OC=O)[C@H](OC(=O)CC(C)C)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000238770123 KF Annotated Mild CC[C@@H](C)C(=O)O[C@H]1OC=C2[C@@H]3OC(=O)[C@@]4(C)[C@H](C[C@]25[C@@H]4[C@@H](OC(=O)CC(C)(C)O)C[C@@H]15)[C@H]3OC(=O)CC(C)(C)O ZINC000238770242 KF Annotated Anodyne COC1=CC(=O)C2=C3C1=C1C(OC)=CC(=O)c4c(O)c(OC)c5c(c41)[C@@H]3[C@H](C(OC)=C2O)[C@@H](C(C)=O)[C@@](C)(O)C5 ZINC000238770464 KF Annotated Mild CCCCCCCCC[C@H]1CC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1 ZINC000238770623 KF Annotated Mild O=C(Oc1cc(OC(=O)c2ccc(O)c(O)c2O)cc2c1C[C@@H](O)[C@@H](c1cc(O)c(O)c(O)c1)O2)c1cc(O)c(O)c(O)c1 ZINC000238770689 KF Annotated Clean COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2CC3=C4CC(=O)O[C@@H](C5=C[C@@H](O)OC5=O)[C@]4(C)CC[C@H]3[C@]1(C)C2=O ZINC000238770713 KF Annotated Anodyne CC(C)CC(=O)O[C@H]1OC=C2[C@@H]3OC(=O)[C@@]4(C)[C@H](C[C@]25[C@@H]4[C@@H](OC(=O)CC(C)(C)O)C[C@@H]15)[C@H]3OC(=O)CC(C)(C)O ZINC000238771115 KF Annotated Anodyne C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@H]1OC[C@H](C[C@H]2O[C@@H]2[C@H](C)[C@H](C)O)[C@@H](O)[C@@H]1O ZINC000238771151 KF Annotated Anodyne CC(C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H]([C@H](O)c2ccccc2)NC(=O)[C@@H]1NC(=O)[C@H]([C@H](O)c1ccccc1)N(C)C ZINC000238771164 KF Annotated Anodyne C=C[C@](C)(O)CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](Oc2ccc(OC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238771196 KF Annotated Mild COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2CC3=C4CC(=O)O[C@@H](C5=C[C@@H](O)OC5=O)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O ZINC000238771236 KF Annotated Anodyne CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)(C)OC(C)=O)[C@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@@]2(O)COC(=O)CC(C)C ZINC000238771390 KF Annotated Anodyne COc1cc([C@H]2OC[C@](O)(Cc3cc(OC)c(O)c(-c4cc([C@H]5c6cc(O)c(OC)cc6C[C@@](O)(CO)[C@@H]5CO)cc(OC)c4O)c3)[C@@H]2CO)ccc1O ZINC000238771756 KF Annotated Anodyne CN1C(=O)N(C)[C@]2(Cc3c([nH]c4ccccc34)[C@@]3(C(=O)N(C)C(=O)N3C)[C@H]2c2c[nH]c3ccccc23)C1=O ZINC000238771832 KF Annotated Anodyne CC(=O)O[C@H]1C2=C(C[C@@]3(OC(C)=O)[C@H](OC(C)=O)[C@H]4[C@@H](OC(=O)c5ccccc5)[C@@H](C)C[C@]4(O)[C@H](OC(C)=O)[C@]2(C)[C@H]3OC(C)=O)C(=O)C1(C)C ZINC000238771984 KF Annotated Mild CO[C@H]1O[C@@H](OC(=O)CC(C)C)[C@H]2C(=C1COC(C)=O)C=C[C@]2(O)COC(=O)[C@H](OC(=O)CC(C)C)C(C)C ZINC000238772267 KF Annotated Anodyne COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@](O)([C@@H]2O)[C@@H](c2ccccc2)[C@@H]3C(=O)NCCCCNC(=O)/C(C)=C\CO)cc1 ZINC000238772613 KF Annotated Anodyne COC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)[C@@H]1C[C@@]3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)[C@]1(O)[C@H](C)O[C@@H](CC(=O)O)C[C@@]1(Cl)C3=O ZINC000238772652 KF Annotated Clean CC[C@H](C)[C@H](O)[C@](C)(O)/C=C\C1=CC2=C(Cl)C(=O)[C@@](C)(OC(=O)/C=C(\C)CC(=O)O)C(=O)C2=CO1 ZINC000238772855 KF Annotated Mild CC[C@H](C)[C@H](O)[C@](C)(O)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(=O)/C=C(\C)CC(=O)O)C(=O)C2=CO1 ZINC000238772870 KF Annotated Mild CC(=O)OC[C@@]12Cc3ccc(C)c(O)c3[C@]1(C)[C@@H](OC(C)=O)[C@]1(O)[C@H]([C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H]1OC(C)=O)[C@H]2O ZINC000238772872 KF Annotated Anodyne CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)[C@@H](C)N[C@@H]12)C(C)C ZINC000238772896 KF Annotated Anodyne C=C1/C=C/[C@H](OC(C)=O)[C@@]2(C)C[C@@H](OC(C)=O)CC(=C)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000238772984 KF Annotated Reactive COc1c([C@@]23CCN(C)[C@@H]4CCC(=O)N(c5c(O)cccc52)[C@]43O)cc2c(c1OC)N(C)[C@@H]1C=C[C@@]34CCCN5CC[C@@]21[C@]53OC(=O)C4 ZINC000238773192 KF Annotated Clean CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)[C@H](C)N(O)[C@@H]12)C(C)C ZINC000238773395 KF Annotated Anodyne CNC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)c(O)c3)Cc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1O ZINC000238773590 KF Annotated Anodyne C=C[C@](C)(O)CC[C@H]1C(C)=C[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2OC(C)=O)[C@H]2[C@](C)(C(=O)OC)CCC[C@]12C ZINC000238773668 KF Annotated Mild O=C1C[C@H]2NCCCN(O)CCCCN(CCCN1)C(=O)[C@H]1c3cc2ccc3O[C@@H]1c1ccc(O)cc1 ZINC000238773818 KF Annotated Anodyne C=C(C#CC1=C[C@@H](OC(C)=O)[C@H](O)[C@@H](OC(=O)/C(C)=C/CCC(=C)C#CC2=C[C@@H](OC(C)=O)[C@@H]3O[C@@H]3C2=O)C1=O)CC/C=C(\C)C(=O)O ZINC000238773899 KF Annotated Mild COC1=C(OC)C(=O)[C@]23COc4c5c(cc(c42)[C@@H]2O[C@@]3(C1)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@H]2C)OCO5 ZINC000238773927 KF Annotated Mild C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(=O)C(C)(C)C)CC/C(C(=O)OC)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000238773941 KF Annotated Mild C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(=O)C(C)(C)C)CC/C(C(=O)OC)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000238773954 KF Annotated Mild C=C(C(=O)OC)C1=CC2=C(C[C@@](C)(C(=O)OC)C3=CC4=C(C)[C@H]5C[C@H]5[C@]4(C)[C@@H](O)C3=O)[C@H]3C[C@H]3[C@]2(C)[C@@H](O)C1=O ZINC000238774015 KF Annotated Mild C=C(C)[C@@H]1C=C[C@H](OC(C)=O)[C@]2(CO)[C@@H](OC(=O)CCC)[C@@H]3[C@H](OC(C)=O)[C@H](C)C[C@@]3(OC(C)=O)C(=O)[C@](C)(OC(C)=O)[C@@H]12 ZINC000238774024 KF Annotated Mild N#CC(=O)NCCCOc1c(Br)cc(CCN/C=C2/C(=O)C[C@@H](Cl)C2=O)cc1Br ZINC000238774277 KF Annotated Reactive N#CC(=O)NCCCOc1c(Br)cc(CCN/C=C2\C(=O)C[C@@H](Cl)C2=O)cc1Br ZINC000238774284 KF Annotated Reactive COc1cc2c(c(OC)c1[C@@H]1OC[C@H]3[C@H](c4ccc5c(c4OC)OCO5)OC[C@@]13OC(C)=O)OCO2 ZINC000238774488 KF Annotated Anodyne COc1cc2c(cc1[C@@H]1OC[C@H]3[C@H](c4c(OC)cc5c(c4OC)OCO5)OC[C@@]13OC(C)=O)OCO2 ZINC000238774498 KF Annotated Anodyne COc1cc2c(cc1[C@H]1OC[C@]3(OC(C)=O)[C@H](c4c(OC)cc5c(c4OC)OCO5)OC[C@@H]13)OCO2 ZINC000238774510 KF Annotated Anodyne COc1cc2c(oc(=O)c3cc([C@@H]4CO4)cc(OC)c32)c2c([C@H]3O[C@@H](C)[C@H](O)[C@@](C)(O)[C@@H]3O)ccc(O)c12 ZINC000238774524 KF Annotated Bother COc1cc2c(cc1[C@@H]1OC[C@@]3(OC(C)=O)[C@H](Oc4c(OC)cc5c(c4OC)OCO5)OC[C@@H]13)OCO2 ZINC000238774526 KF Annotated Anodyne COc1cc([C@H]2Oc3cc(OC)c([C@H]4OC[C@]5(O)[C@@H](Oc6c(OC)cc7c(c6OC)OCO7)OC[C@H]45)cc3O[C@@H]2CO)ccc1O ZINC000238774562 KF Annotated Anodyne C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)[C@@]34[C@H](O)C(=O)C[C@@H]([C@@H](O)[C@]123)C4(C)C ZINC000238774628 KF Annotated Mild COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@@]4(O)[C@H](C(=O)N(CCCCNC(=O)/C(C)=C/CO)[C@@]24O)[C@H]3c2ccccc2)cc1 ZINC000238774713 KF Annotated Anodyne C/C=C/C[C@@H]1NC(=O)[C@@H]2C[C@]3([C@@]45C[C@H]6C(=O)N[C@@H](Cc7ccccc7)C(=O)N6[C@H]4Nc4ccccc45)c4ccccc4N[C@@H]3N2C1=O ZINC000238774775 KF Annotated Anodyne CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@]3(C)C[C@](O)(c4ccoc4)O[C@@]31CC[C@@H](OC(C)=O)[C@]21CO1 ZINC000238775153 KF Annotated Anodyne CC(=O)O[C@H]1C[C@@]23COC(=O)/C=C(\C)CCOC(=O)/C=C/C=C\C(=O)O[C@@H]4C[C@@H](O[C@@H]2C=C1C)[C@@]1(CO1)[C@]43C ZINC000238775240 KF Annotated Anodyne C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C[N+]([O-])(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O ZINC000238775377 KF Annotated Clean COc1c(O)c([C@@]23CCN(C)[C@@H]4CCC(=O)N(c5c(O)cccc52)[C@]43O)cc2c1N(C)[C@H]1C=C[C@@]34CCCN5CC[C@@]21[C@]53OC(=O)C4 ZINC000238775429 KF Annotated Clean CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@H](O)[C@H](C)[C@@H](O)/C(C)=C/[C@@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 ZINC000238775648 KF Annotated Anodyne CCCC(=O)O[C@@H]1C=C[C@@]2(C)[C@@H]([C@@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)CC[C@H]2OC(C)=O)[C@@]1(C)O ZINC000238775892 KF Annotated Anodyne COC[C@@]1(O)Oc2cc([C@H]3OC[C@]4(O)[C@H](Oc5cc6c(cc5OC)OCO6)OC[C@H]34)c(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2 ZINC000238775916 KF Annotated Anodyne COc1cc(C[C@H]2C(=O)OC[C@@H]2[C@@H](O)c2ccc(O[C@@H](CO)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O ZINC000238775919 KF Annotated Anodyne C=C1[C@@H](OC(=O)CC)C[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)CC/C(C)=C\[C@H]3OC(=O)[C@@H](C)[C@]3(O)[C@H](OC(C)=O)[C@H]12 ZINC000238776043 KF Annotated Mild COC1=C2c3c4c5c(c(O)cc(OC)c5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@@H](OC)[C@@]41C[C@H](C)O[C@@]2(O)[C@]1(C)O ZINC000238776341 KF Annotated Mild CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@@H](CCN2C(=O)[C@H](CC(C)C)N(C)C)Oc2ccc(OC)c(c2)/C=C\NC1=O ZINC000238776417 KF Annotated Anodyne CC(=O)ON1CCCCN2CCCNC(=O)C[C@@H](NCCC1)c1ccc3c(c1)[C@H](C2=O)[C@@H](c1ccc(O)cc1)O3 ZINC000238776464 KF Annotated Mild COc1ccc(-c2cc(=O)c3c(OC(C)=O)c(OC)c(O[C@H]4O[C@@H](CO[C@H]5O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)cc3o2)cc1 ZINC000238777158 KF Annotated Anodyne CC[C@H](C)[C@H]1NC(=O)[C@H]2[C@H](CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](NC)C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000238777488 KF Annotated Anodyne C[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)cc(-c3cc(O)c4c(c3O)C(=O)C3=C(C4=O)[C@@H](C)O[C@H](CC(=O)O)C3)c(O)c1C2=O ZINC000238777644 KF Annotated Mild C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000238777698 KF Annotated Mild C=C1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)C(C)=C(OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000238777720 KF Annotated Mild CCCCC/C=C\C/C=C\CC/C=C/[C@@H]1C[C@@H]([C@](O)(CC(=O)O)C(=O)O[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O)C(=O)O1 ZINC000238777772 KF Annotated Anodyne N[C@H]1CSSC[C@@H](C(=O)N/C=C/c2c[nH]c3cc(Br)c(Br)cc23)NC1=O ZINC000238777839 KF Annotated Reactive Cc1cc(O)c2c(c1)[C@H](O)[C@]13Cc4cc(O)c5c(c4[C@H]1C=C[C@H](O)[C@H]3OC2=O)C(=O)c1cccc(O)c1C5=O ZINC000238778157 KF Annotated Clean C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)[C@@H](O)OC(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(O)C1=O ZINC000238778252 KF Annotated Mild COC(=O)[C@]12Oc3c(Cl)c4c(c(O)c3C(=O)C1=C(O)CC[C@@H]2O)[C@H]1C(O)=C2C(=O)c3c(O)ccc(O)c3C(=O)[C@]2(C4)[C@H]2O[C@@]12C ZINC000238778465 KF Annotated Mild CC(=O)OC[C@H]1O[C@@H](O[C@H](C)/C=C/[C@H]2C(C)=CC(=O)CC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238778497 KF Annotated Mild C/C=C(/C)C(=O)O[C@H]1[C@@](C)(O)[C@@H](C)[C@H]2O[C@@]13CC(OC)=C(OC)C(=O)[C@@]31COc3c4c(cc2c31)OCO4 ZINC000238778597 KF Annotated Mild CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000238778776 KF Annotated Anodyne C=C(C)[C@]12C[C@]3(O[C@H]1CC(=O)O2)[C@@]1(C)C(=O)O[C@@]2(C)O[C@]3(C(=O)OC)[C@](C)(C(=O)c3ccoc3)C=C[C@@H]12 ZINC000238779180 KF Annotated Mild CON1O/C=C\C=C(N)\C=C\C[C@@H]2CC(=O)O[C@H](CO)/C=C/[C@@H](OC(C)=O)/C(C)=C\Cc3cccc(c3C(=O)O2)O1 ZINC000238779482 KF Annotated Anodyne CC(=O)O[C@H]1C[C@]2(COC(=O)C2)O[C@@]2(C)C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@@H](O)[C@]3(C)O)[C@@]12C ZINC000238779492 KF Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1Cc1nccc2c1[nH]c1ccccc12 ZINC000238779639 KF Annotated Mild CC(=O)OC[C@@]12[C@@H](OC(=O)C(C)C)C[C@@]3(C)O[C@@]4(COC(=O)C4)C[C@H](OC(C)=O)[C@]3(C)[C@H]1CCC[C@]21CO1 ZINC000238779734 KF Annotated Anodyne CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)[C@@H](C)N(OC(C)=O)[C@@H]12)C(C)C ZINC000238779818 KF Annotated Mild CC(=O)O[C@H]1C[C@@]23COC(=O)/C=C(\C)CCOC(=O)/C=C/C=C\C(=O)O[C@@H]4C[C@@H](O[C@@H]2C=C1C)[C@]1(CO1)[C@]43C ZINC000238779901 KF Annotated Anodyne CCCCCCCC(=O)OCC/C=C/[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C\C=C\C(=O)N(C(C)=O)C(=O)/C=C(/C)CC[C@H]2O[C@@H]2[C@H]1OC(=O)NC(C)=O ZINC000238779913 KF Annotated Mild N[C@@H](CC(=O)c1cccc2oc3cc4sc5cccc(C(=O)C[C@H](N)C(=O)O)c5[nH]c4c(C(=O)C[C@H](N)C(=O)O)c3[nH]c12)C(=O)O ZINC000238779982 KF Annotated Bother C=C(COC(C)=O)[C@H]1C[C@H](OC(=O)CC(C)C)/C(COC(=O)[C@H](C)[C@H](C)O)=C/CC[C@@]2(CO)O[C@@H]2C1 ZINC000238780028 KF Annotated Mild CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]213 ZINC000238780075 KF Annotated Anodyne COC(=O)[C@]12Oc3c(c(O)cc4c3[C@@H]3C=C[C@@]5(C4)C(=O)c4cc(C)cc(O)c4C(O)=C5C3=O)C(=O)C1=C(O)CC[C@@H]2O ZINC000238780116 KF Annotated Mild C=C(C)[C@H]1C[C@@H](O)[C@](C)(O)[C@@H](OC(=O)/C(C)=C\C)C[C@H]2O[C@@]2(C)[C@@H](OC(C)=O)[C@H]1OC(=O)C=C(C)C ZINC000238780206 KF Annotated Mild O=C(O)CCc1c(CC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)O)c5[C@H](O)CC(=O)O)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O ZINC000238780275 KF Annotated Bother Cc1cc(-c2cc(C)cc3oc(-c4ccc(O)cc4)c([C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(=O)c23)c2c(=O)c([C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 ZINC000238780342 KF Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@](C)(C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000238780555 KF Annotated Anodyne CON1O/C=C\C=C(N)\C=C\C[C@H]2CC(=O)O[C@H](CO)/C=C/[C@@H](OC(C)=O)/C(C)=C\Cc3cccc(c3C(=O)O2)O1 ZINC000238780635 KF Annotated Anodyne CON1O/C=C\C=C(N)\C=C\C[C@H]2CC(=O)O[C@H](COC(C)=O)/C=C/[C@@H](O)/C(C)=C\Cc3cccc(c3C(=O)O2)O1 ZINC000238780641 KF Annotated Anodyne COC(=O)CCC1=C(CC(=O)OC)/C(=C/c2[nH]c(/C=C3\NC(=O)C(CC(=O)OC)=C3CCC(=O)OC)c(CC(=O)OC)c2CCC(=O)OC)N=C1/C=C1\NC(=O)C(CCC(=O)OC)=C1CC(=O)OC ZINC000238780763 KF Annotated Anodyne COc1cc(C[C@H]2COC(=O)[C@@]2(Cc2cc(OC)c(OC(C)=O)c(OC)c2)OC(C)=O)ccc1OC(C)=O ZINC000238781002 KF Annotated Anodyne C=C1C[C@@H](OC(=O)/C(=C/C)COC(=O)/C(=C/C)COC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@H](C)C(=O)C[C@@H]12 ZINC000238781034 KF Annotated Mild C/C=C(\C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@]1(C)O[C@@H]1C ZINC000238781294 KF Annotated Anodyne CC1=C(CCC(=O)O)[C@@H]2/C=c3\[nH]/c(c(CCC(=O)O)c3C)=C/C3=N/C(=C\c4[nH]c(c(CCC(=O)O)c4CC(=O)O)/C=C/1N2)C(CCC(=O)O)=C3CC(=O)O ZINC000238781433 KF Annotated Anodyne COC(=O)/C1=C/[C@@H]2[C@H](C[C@@H](OC(=O)/C=C/c3cn(C)cn3)[C@@]3(C)C=C[C@]1(O)O3)C(C)=C[C@H](O)[C@H]2C(C)C ZINC000238781606 KF Annotated Anodyne Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC[C@@H](OS(=O)(=O)c4ccc(C)cc4)[C@H](O3)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000238781693 KF Annotated Mild COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O[C@H](CO)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O ZINC000238781930 KF Annotated Anodyne O=C1O[C@@H](c2ccc(O)cc2)[C@H]2c3c1c(O)cc(O[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)c3[C@H](c1cc(O)cc(O)c1)[C@@H]2c1ccc(O)cc1 ZINC000238782917 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)CC)N(C)C)C(=O)N1CC[C@H]2Oc3ccc(OC)c(c3)/C=C\NC(=O)[C@H]3CCCN3C(=O)[C@@H]21 ZINC000238783122 KF Annotated Anodyne COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@H]3O)C1)=NO2 ZINC000238783207 KF Annotated Anodyne COc1cc2cc3c1O[C@@H](c1ccc(O)cc1)[C@@H]3C(=O)N1CCCCNCCCN[C@H]2CC(=O)NCCC1 ZINC000238783413 KF Annotated Anodyne O=C1[C@@H]2CCCN2C(=O)CN1Cc1c(Br)c(O)c(O)c(Br)c1Br ZINC000238783486 KF Annotated Clean CCCCCCCC(=O)OCC/C=C\[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C\C=C/C(=O)N(C(C)=O)C(=O)/C=C(/C)CC[C@H]2O[C@@H]2[C@H]1OC(=O)NC(C)=O ZINC000238783580 KF Annotated Mild CCCCCCCC(=O)OCC/C=C/[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C\C=C/C(=O)N(C(C)=O)C(=O)/C=C(/C)CC[C@H]2O[C@@H]2[C@H]1OC(=O)NC(C)=O ZINC000238783583 KF Annotated Mild CCCCCCCC(=O)OCC/C=C\[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C\C=C/C(=O)N(C(C)=O)C(=O)/C=C(\C)CC[C@H]2O[C@@H]2[C@H]1OC(=O)NC(C)=O ZINC000238783587 KF Annotated Mild CCCCCCCC(=O)OCC/C=C/[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C\C=C/C(=O)N(C(C)=O)C(=O)/C=C(\C)CC[C@H]2O[C@@H]2[C@H]1OC(=O)NC(C)=O ZINC000238783592 KF Annotated Mild COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@@](O)([C@@H](c4ccccc4)[C@@H]2C(=O)NCCCCNC(=O)/C(C)=C\CO)[C@H]3O)cc1 ZINC000238783596 KF Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)/C(COC(=O)CC(C)C)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000238784130 KF Annotated Mild Cc1cc(O)c2c(c1)[C@@H]([C@]13Cc4cc(O)c5c(c4[C@H]1C=CC(=O)[C@H]3O)C(=O)c1c(O)ccc(O)c1C5=O)OC2=O ZINC000238784184 KF Annotated Mild C=C1C[C@H](OC(=O)[C@@](C)(Cl)COC(C)=O)[C@H]2C(=C)C(=O)O[C@H]2[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]2(CCl)OC(C)=O ZINC000238784375 KF Annotated Reactive CO[C@H]1C=C2[C@@](C)(OC)[C@H]3[C@H](C[C@@]2(OC)O1)[C@@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@]1(O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O ZINC000238784563 KF Annotated Clean O=c1c2c(oc3cc(O)c(-c4cc(O)c5oc6cc(O)cc(O)c6c(=O)c5c4O)c(O)c13)[C@@H](O)CC[C@@H]2O ZINC000238785056 KF Annotated Bother CON1O/C=C/C=C(N)/C=C/C[C@@H]2CC(=O)O[C@H](COC(C)=O)/C=C/[C@@H](O)/C(C)=C\Cc3cccc(c3C(=O)O2)O1 ZINC000238785404 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)CC)N(C)C)C(=O)N/C=C\c1cc(O[C@H]2C[C@@H]3C(=O)N4CCC[C@@H]4C(=O)N3C2)ccc1OC ZINC000238785469 KF Annotated Anodyne COc1cc2c(oc(=O)c3cc([C@@H](C)O)cc(OC)c32)c2c([C@H]3O[C@H](C)[C@@H](O)[C@](C)(O)[C@H]3O)ccc(O)c12 ZINC000238785838 KF Annotated Bother COc1ccc(C(=O)O[C@H]2C[C@]34CCN[C@@]35C[C@H](O[C@]5(OC)[C@H]2OC)c2cc3c(cc24)OCO3)cc1OC ZINC000238785853 KF Annotated Anodyne C/C(=C/COc1c2ccoc2cc2oc(=O)ccc12)CC[C@@H](OC(=O)C[C@](C)(O)CC(=O)OC[C@H]1O[C@@H](OC(C)C)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O ZINC000238785917 KF Annotated Anodyne COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1ccc([C@@H](O)CN)cc1Br)[C@H]2O ZINC000238786099 KF Annotated Anodyne COC(=O)[C@H]1C(C(=O)OCC[N+](C)(C)C)=Cc2cc(OC)c(O)c(OC)c2[C@@H]1c1cc(OC)c(O)c(OC)c1 ZINC000238786546 KF Annotated Bother COC(=O)[C@]1(O)C(=O)[C@H](C)[C@H]([C@@]2(C)OC(=O)C[C@@]23C=CC(=O)OC3(C)C)CC[C@]1(C)C(=O)c1ccoc1 ZINC000238786866 KF Annotated Anodyne CC(C)=CCC/C(C)=C\CN(CCC[C@@H](C(=O)O[C@@H](C)[C@H](OS(=O)(=O)O)c1ccc(OS(=O)(=O)O)c(COS(=O)(=O)O)c1)[N+](C)(C)C)C(=N)N ZINC000238786878 KF Annotated Mild CCO[C@@]12C[C@@H]3[C@H]([C@@H](CC(C)=O)[C@H](OC(C)=O)[C@@]4(O)C(C)(C)CC[C@H](OC(C)=O)[C@]34C)[C@](C)(O)C1=CC(=O)O2 ZINC000238787004 KF Annotated Anodyne CC[C@H]1/C=C/[C@@H](O)[C@@H](C)OC(=O)/C(C)=C/[C@H]2C(=O)NC3=CC(=O)c4c(cc(C)c(O)c4C(=O)CC1)[C@]32O ZINC000238787048 KF Annotated Mild C=C1c2ccoc2C[C@H]2[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]21C ZINC000238787139 KF Annotated Mild CC[C@H]1/C=C/[C@@H](O)[C@H](C)OC(=O)[C@@]2(C)C=CC(=O)NC3=C2C(=O)c2c(cc(C)c(O)c2C(=O)CC1)C3=O ZINC000238787140 KF Annotated Mild C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)/C=C/C(CCl)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000238787259 KF Annotated Reactive CON1O/C=C/C=C(N)/C=C/C[C@@H]2CC(=O)O[C@H](CO)/C=C/[C@@H](OC(C)=O)/C(C)=C\Cc3cccc(c3C(=O)O2)O1 ZINC000238787473 KF Annotated Anodyne COc1cc(/C=C\C(=O)NCCCN(CCCCN)C(=O)/C=C\c2cc(OC)c(O)c(OC)c2)ccc1O ZINC000238787617 KF Annotated Anodyne COc1cc(/C=C/C(=O)NCCCN(CCCCN)C(=O)/C=C\c2cc(OC)c(O)c(OC)c2)ccc1O ZINC000238787618 KF Annotated Anodyne COc1cc(/C=C\C(=O)NCCCN(CCCCN)C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)ccc1O ZINC000238787619 KF Annotated Anodyne CCCC(=O)O[C@H]1C/C(C)=C/[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)C(=O)C=C[C@]2(C)[C@H]1OC(C)=O ZINC000238787695 KF Annotated Mild COC(=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]3CC/C(=C/C(=O)N(C)CCOC(C)=O)[C@H](C)[C@@H]3[C@H](OC(C)=O)C(=O)[C@@H]12 ZINC000238787988 KF Annotated Anodyne COC(=O)C1=Cc2cc(OC)c(O)c(OC)c2[C@H](c2cc(OC)c(O)c(OC)c2)[C@H]1C(=O)OCC[N+](C)(C)C ZINC000238788215 KF Annotated Bother COc1ccc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(O)cc(CCCO)cc4[C@@H]3CO)cc2OC)cc1O ZINC000238788411 KF Annotated Anodyne COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C=C(C(=O)OCC[N+](C)(C)C)[C@@H]2C(=O)OCC[N+](C)(C)C)cc(OC)c1O ZINC000238788421 KF Annotated Bother COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)cc5oc6c(O)cc(-c7c(O)cc8oc9c(c(=O)c8c7O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@H]9O)c(O)c6c(=O)c5c4O)cc(O)c3oc2c1 ZINC000238788437 KF Annotated Bother C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)OC[C@H](CO)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1 ZINC000238788602 KF Annotated Anodyne COc1ccc(/C=C\C(=O)O[C@H]2C[C@]34CCN[C@@]35C[C@H](O[C@]5(OC)[C@H]2OC)c2cc3c(cc24)OCO3)cc1O ZINC000238788684 KF Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H](CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC ZINC000238788758 KF Annotated Clean C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@@H](OC(C)=O)[C@H]1OC(=O)/C(C)=C\C ZINC000238788981 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C\C)[C@@H]1OC(C)=O ZINC000238788982 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@@H](OC(C)=O)[C@H]1OC(=O)/C(C)=C/C ZINC000238788984 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C/C)[C@@H]1OC(C)=O ZINC000238788986 KF Annotated Anodyne CO[C@@H]1C=C2[C@@](C)(OC)[C@H]3[C@H](C[C@@]2(OC)O1)[C@@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@]1(O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O ZINC000238789005 KF Annotated Clean C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C/C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H](OC(=O)/C(C)=C/C)[C@H]1OC(C)=O ZINC000238789450 KF Annotated Mild C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C/C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O ZINC000238789451 KF Annotated Mild COc1cccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c1OC ZINC000245227193 KF Annotated Anodyne COc1cccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c1OC ZINC000245227194 KF Annotated Anodyne CCCCN(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245235966 KF Annotated Anodyne CCCCN(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245235967 KF Annotated Anodyne CCCCN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245235968 KF Annotated Anodyne CCCCN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245235969 KF Annotated Anodyne CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(CCN2CCOCC2)[C@H]4C(=O)NC2CCCCC2)cc1 ZINC000245236010 KF Annotated Anodyne CCN1CCN(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(C(C)C)cc4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000245236423 KF Annotated Anodyne CCN1CCN(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc(C(C)C)cc4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000245236424 KF Annotated Anodyne CCN1CCN(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(C(C)C)cc4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000245236425 KF Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)NC2CCCCC2)cc1Cl ZINC000245236953 KF Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCOCC4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)cc1Cl ZINC000245236954 KF Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCOCC4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)cc1Cl ZINC000245236955 KF Annotated Anodyne COc1ccc2c3c4n(c2c1)[C@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@@H]3O ZINC000248334532 KF Annotated Reactive COc1ccc2c3c4n(c2c1)[C@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@H]3O ZINC000248334535 KF Annotated Reactive CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1ccccc1 ZINC000002697423 KF Annotated Anodyne CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccccc1 ZINC000002697428 KF Annotated Anodyne CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1cccs1 ZINC000002697633 KF Annotated Anodyne CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1cccs1 ZINC000002697637 KF Annotated Anodyne Cc1ccc(NC(=O)Cn2cnc3sc(C(=O)N4CCC(C(N)=O)CC4)c(C)c3c2=O)cc1Cl ZINC000002925811 KF Annotated Anodyne NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)cc2)CC1 ZINC000002975412 KF Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(CCN2CCCCC2)[C@H]4C(=O)NC2CCCCC2)cc1 ZINC000250580799 KF Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCN4CCCCC4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)cc1 ZINC000250581837 KF Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCN4CCCCC4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)cc1 ZINC000250581844 KF Annotated Anodyne CSc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)NC2CCCCC2)c1 ZINC000250949619 KF Annotated Anodyne CSc1cccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCOCC4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)c1 ZINC000250949622 KF Annotated Anodyne CSc1cccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCOCC4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)c1 ZINC000250950438 KF Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@H]3CCCC[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000252220661 KF Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000252220662 KF Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@H]3CCCC[C@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000252220663 KF Annotated Anodyne COCCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000253482183 KF Annotated Anodyne COCCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000253482184 KF Annotated Anodyne COCCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000253482185 KF Annotated Anodyne COCCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000253482186 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@@]1(C)O[C@H]14 ZINC000253617822 KF Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]63)[C@@H](O)C[C@]54C)C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000253633324 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253634626 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253634628 KF Annotated Mild CCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253635178 KF Annotated Clean CCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253635182 KF Annotated Clean C=CCO[C@H]1[C@H](O)[C@@H](Oc2ccc(I)cc2)O[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000253635417 KF Annotated Mild C=CCO[C@@H]1[C@H](O)[C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@@H](Oc2ccc(I)cc2)[C@@H]1O ZINC000253635422 KF Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2C[C@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@H]2O[C@@]3(C)[C@H](OC(C)=O)[C@H](N(C)C)[C@@H]2OC(C)=O)O[C@@H](C)[C@@H](OC)[C@]1(C)OC ZINC000253638156 KF Annotated Clean CO[C@@H]1[C@H](C)O[C@H](O[C@@H]2C[C@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@H]2O[C@@]3(C)[C@H](OC(C)=O)[C@H](N(C)C)[C@@H]2OC(C)=O)[C@H](OC)[C@@]1(C)OC ZINC000253638160 KF Annotated Clean CO[C@@H]1[C@@H](O[C@@H]2C[C@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@H]2O[C@@]3(C)[C@H](OC(C)=O)[C@H](N(C)C)[C@@H]2OC(C)=O)O[C@@H](C)[C@@H](OC)[C@@]1(C)OC ZINC000253638164 KF Annotated Clean CO[C@@H]1[C@H](C)O[C@H](O[C@@H]2C[C@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@H]2O[C@@]3(C)[C@H](OC(C)=O)[C@H](N(C)C)[C@@H]2OC(C)=O)[C@H](OC)[C@]1(C)OC ZINC000253638168 KF Annotated Clean CO[C@@H]1[C@H](C)O[C@H](O[C@@H]2C[C@](C)(O)Cc3cc4c(c(OC(C)=O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@H]2O[C@@]3(C)[C@H](OC(C)=O)[C@H](N(C)C)[C@@H]2OC(C)=O)[C@H](OC)[C@]1(C)OC ZINC000253639387 KF Annotated Clean CO[C@@H]1[C@H](C)O[C@H](O[C@@H]2C[C@](C)(O)Cc3cc4c(c(OC(C)=O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@H]2O[C@@]3(C)[C@H](OC(C)=O)[C@H](N(C)C)[C@@H]2OC(C)=O)[C@H](OC)[C@@]1(C)OC ZINC000253639392 KF Annotated Clean CO[C@@H]1[C@@H](O[C@@H]2C[C@](C)(O)Cc3cc4c(c(OC(C)=O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@H]2O[C@@]3(C)[C@H](OC(C)=O)[C@H](N(C)C)[C@@H]2OC(C)=O)O[C@@H](C)[C@@H](OC)[C@@]1(C)OC ZINC000253639396 KF Annotated Clean CO[C@@H]1[C@@H](O[C@@H]2C[C@](C)(O)Cc3cc4c(c(OC(C)=O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@H]2O[C@@]3(C)[C@H](OC(C)=O)[C@H](N(C)C)[C@@H]2OC(C)=O)O[C@@H](C)[C@@H](OC)[C@]1(C)OC ZINC000253639400 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000253645734 KF Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000253645738 KF Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000253645741 KF Annotated Reactive CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OCC[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)CC[C@H](C)C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000253648032 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OCC[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)CC[C@H](C)C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC ZINC000253648039 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OCC[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)CC[C@H](C)C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC ZINC000253648043 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OCC[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)CC[C@H](C)C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC ZINC000253648048 KF Annotated Mild CCC(=O)NCCC(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253649243 KF Annotated Clean CCC(=O)NCCC(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253649246 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N2CCCCC2)[C@H](O)[C@H](C)O1 ZINC000253654214 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N2CCCCC2)[C@H](O)[C@@H](C)O1 ZINC000253654217 KF Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@H]6[C@H]7OC[C@@]6(CCC7(C)C)CC[C@]45C)C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O ZINC000253666496 KF Annotated Anodyne Cn1cnc(S(=O)(=O)N([C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000253668011 KF Annotated Mild Cn1cnc(S(=O)(=O)N([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)[C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1 ZINC000253668019 KF Annotated Mild CC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@H]3C(=CC[C@H]4[C@]5(C)CC[C@H]([C@H](C)CC[C@@H](O)C(C)(C)O)[C@@]5(C)CC(=O)[C@]43C)C2(C)C)[C@H](O)[C@@H]1O ZINC000253669693 KF Annotated Anodyne COc1c(C=NNc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCN(C)CC3)n2)cccc1[N+](=O)[O-] ZINC000253678879 KF Annotated Mild C=C1[C@@H](O)[C@@H]2C=CC[C@H](C)C(=O)[C@](C)(O)C=C[C@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000253679217 KF Annotated Mild Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000253680222 KF Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)c1=O ZINC000253680234 KF Annotated Reactive CCO/C(O)=C1\C(COCCNC2=N[S@](=O)N=C2N)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000253681618 KF Annotated Anodyne CCO/C(O)=C1\C(COCCNC2=N[S@](=O)N=C2N)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000253681621 KF Annotated Anodyne CCO/C(O)=C1\C(COCCNC2=N[S@@](=O)N=C2N)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000253681625 KF Annotated Anodyne CCO/C(O)=C1\C(COCCNC2=N[S@@](=O)N=C2N)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000253681628 KF Annotated Anodyne CCC(=O)NCCOCCOCCNC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253684998 KF Annotated Clean CCC(=O)NCCOCCOCCNC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253685010 KF Annotated Clean CN1CCN(c2nc(NN=Cc3cc(Br)c(O)cc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000253685356 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000253686142 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000253686153 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000253686161 KF Annotated Clean CCC(=O)N[C@H](C)C(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253688003 KF Annotated Clean CCC(=O)N[C@H](C)C(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253688009 KF Annotated Clean CCC(=O)N[C@H](C)C(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253688015 KF Annotated Clean COCC(=O)O[C@H]1[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)[C@H]1OC ZINC000253688457 KF Annotated Mild COCC(=O)O[C@H]1[C@@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)[C@H]1OC ZINC000253689607 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)C[C@H](C)O1 ZINC000253690572 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)C[C@H](C)O1 ZINC000253690584 KF Annotated Mild COCCN1C[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)C1 ZINC000253694531 KF Annotated Mild CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253696815 KF Annotated Clean CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253696820 KF Annotated Clean C[C@H](Cn1c(=O)n2n(c1=O)[C@H](C(=O)N[C@H](Cc1ccc3sccc(=O)c3c1)C(=O)O)C=C[C@@H]2CCCC(=O)O)c1ccccc1 ZINC000253698918 KF Annotated Anodyne C[C@H](Cn1c(=O)n2n(c1=O)[C@H](CCCC(=O)O)C=C[C@H]2C(=O)N[C@H](Cc1ccc2sccc(=O)c2c1)C(=O)O)c1ccccc1 ZINC000253698930 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCF)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000253700180 KF Annotated Mild O=C(O)CCC[C@@H]1C=C[C@H](C(=O)N[C@H](Cc2ccc3sccc(=O)c3c2)C(=O)O)n2c(=O)n(CC3CCCCC3)c(=O)n21 ZINC000253700221 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000253708339 KF Annotated Mild CN(C)CCCNc1nccc(-c2[nH]c([C@@H]3OC[C@@](C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1 ZINC000253712266 KF Annotated Anodyne CN(C)CCNc1nccc(-c2[nH]c([C@@H]3OC[C@@](C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1 ZINC000253712284 KF Annotated Anodyne CC(C)[C@@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)CC[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCc1ccccc1 ZINC000253749896 KF Annotated Anodyne CC(C)[C@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)CC[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCc1ccccc1 ZINC000253749907 KF Annotated Anodyne CN1C[C@H]2C[C@H]1CN2c1ccc(N/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1 ZINC000253761673 KF Annotated Anodyne CCOC(=O)NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@H]12 ZINC000253780710 KF Annotated Reactive CCOC(=O)NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@@H]12 ZINC000253780717 KF Annotated Reactive CCOC(=O)NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@H]12 ZINC000253780724 KF Annotated Reactive CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000253782416 KF Annotated Anodyne CC[C@H](C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C(C[C@@H](O)CO)/C(=C/NCCCC[C@H](NC(C)=O)C(=O)O)C(=O)[C@]2(C)OC1=O ZINC000253782951 KF Annotated Mild CN(CCOCCNC(=S)NC(=O)C1=C[C@H]2C(=O)c3ccccc3C(=O)[C@H]2C=C1)Cc1ccccc1 ZINC000253825292 KF Annotated Clean CN(CCOCCNC(=S)NC(=O)C1=C[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2C=C1)Cc1ccccc1 ZINC000253825296 KF Annotated Clean CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5C(=O)O[C@@H]6CO[C@]7(C)OC(=O)C(=CC[C@@H]54)[C@H]67)C3)[C@H](O)[C@H]2OC)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1 ZINC000253839028 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCCl)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000253852639 KF Annotated Reactive CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCCCCCCCCCCNC[C@@H](O)COC[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@H]34)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000253852827 KF Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCCCCCCCCCCNC[C@H](O)COC[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@H]34)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000253852835 KF Annotated Anodyne CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253855637 KF Annotated Clean CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253855640 KF Annotated Clean CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C[C@@H]1CC[C@@H]2CCCC[C@H]2C1)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000253859705 KF Annotated Anodyne CO[C@@H]1O[C@H](CS(=O)(=O)Oc2ccc(C[C@@H](CC[C@H](O)c3ccc(F)cc3)CNc3ccc(F)cc3)cc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000253861330 KF Annotated Anodyne CO[C@@H]1O[C@H](CS(=O)(=O)Oc2ccc(C[C@@H](CC[C@H](O)c3ccc(F)cc3)CNc3ccc(F)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000253861340 KF Annotated Anodyne CO[C@@H]1O[C@H](CS(=O)(=O)Oc2ccc(C[C@@H](CC[C@H](O)c3ccc(F)cc3)CNc3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253861348 KF Annotated Anodyne CO[C@@H]1O[C@H](CS(=O)(=O)Oc2ccc(C[C@@H](CC[C@H](O)c3ccc(F)cc3)CNc3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@H]1O ZINC000253861359 KF Annotated Anodyne O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3c(O)cc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1 ZINC000253861657 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@H](c2ccccc2)[C@H](O)[C@@H](O)[C@H]1I ZINC000253863621 KF Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@H](c2ccccc2)[C@H](O)[C@H](O)[C@H]1I ZINC000253863623 KF Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@H](c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1I ZINC000253863625 KF Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@H](c2ccccc2)[C@H](O)[C@H](O)[C@@H]1I ZINC000253863628 KF Annotated Reactive COC(C)(C)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](OC(C)=O)[C@H]6OC(C)=O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000253868723 KF Annotated Anodyne CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@H](C)OC(C)=O ZINC000253896433 KF Annotated Anodyne CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@H](C)OC(C)=O ZINC000253896436 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](Cl)[C@H](NC(=O)C(F)(F)F)[C@@H](C)O1 ZINC000253898101 KF Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](Cl)[C@@H](NC(=O)C(F)(F)F)[C@H](C)O1 ZINC000253898102 KF Annotated Reactive C[C@]12C[C@H]([C@]3(C)C[C@@H]4C[C@]3(O)[C@@]3(C)CC[C@H]5C(=C43)C[C@@H](O)[C@@]3(O)CC=CC(=O)[C@]53C)O[C@@H](O)[C@@]1(C)O2 ZINC000253916241 KF Annotated Mild CC[C@@H](C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)OC)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000253917015 KF Annotated Mild CC(=O)Oc1ccc(C(=O)NCCCCN(CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O ZINC000253930089 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@H](C)C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000253930930 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@H](C)C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000253930931 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@H](C)C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000253930932 KF Annotated Anodyne CS(=O)(=O)N(Cc1cccc(CN([C@@H](C(=O)O)c2ccccc2)S(C)(=O)=O)c1)[C@H](C(=O)O)c1ccccc1 ZINC000253951177 KF Annotated Anodyne CCC(=O)NCCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253951923 KF Annotated Clean CCC(=O)NCCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253951927 KF Annotated Clean COC[C@H](O)C[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H](OC)[C@@H](O)CCC=C(C)C=C[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](C)C=C(C)C=C(C)C=C(C)C(=O)O2)[C@H](C)[C@@H](O)[C@H]1C ZINC000253994707 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](C)[C@H](O)[C@H](NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1 ZINC000253995002 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](C)[C@H](O)[C@@H](NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1 ZINC000253995009 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](C)[C@@H](O)[C@H](NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1 ZINC000253995015 KF Annotated Clean COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccccc3[C@]23CCC(=O)N(Cc2cc(OC)c(OC)c(OC)c2)C3=N1 ZINC000254042195 KF Annotated Anodyne CC(=O)O[C@@H](C)[C@H]1C2=C(C(=O)C[C@]1(C)O)C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC3=O)c1O)C2=O ZINC000254043231 KF Annotated Mild COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@@H]2C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@@H]23)cc1 ZINC000254045302 KF Annotated Reactive COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@@H]2C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@H]23)cc1 ZINC000254045308 KF Annotated Reactive COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@@H]2C(=O)N([C@H](C)c4ccccc4)C(=O)[C@@H]23)cc1 ZINC000254045313 KF Annotated Reactive COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@@H]2C(=O)N([C@H](C)c4ccccc4)C(=O)[C@H]23)cc1 ZINC000254045319 KF Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@]2([C@H]3CC=CCN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2 ZINC000254045559 KF Annotated Anodyne COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@@H]2C(=O)N(c4ccc(F)cc4F)C(=O)[C@H]23)cc1 ZINC000254046583 KF Annotated Reactive COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(c4ccc(F)cc4F)C(=O)[C@H]23)cc1 ZINC000254046587 KF Annotated Reactive COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@@H]2C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]23)cc1 ZINC000254046594 KF Annotated Reactive COC(=O)C/C=C/[C@H](C)[C@H](C=NOCC[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1 ZINC000254048153 KF Annotated Mild COC(=O)C/C=C\[C@H](C)[C@H](C=NOCC[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1 ZINC000254048156 KF Annotated Mild COC(=O)C/C=C/[C@H](C)[C@H](C=NOCC[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1 ZINC000254048159 KF Annotated Mild COC(=O)C/C=C\[C@H](C)[C@H](C=NOCC[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1 ZINC000254048161 KF Annotated Mild CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)C[C@H](C)COC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O ZINC000254074634 KF Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)C[C@H](C)COC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC1=O ZINC000254074636 KF Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)C[C@H](C)COC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)OC1=O ZINC000254074639 KF Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)C[C@H](C)COC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O ZINC000254074642 KF Annotated Anodyne CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(C)=O)[C@]5(C)[C@](O)(C(C)=O)CC[C@]65O)C4)O[C@@H]3C)C[C@@H]2OC)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@H](C)O1 ZINC000254076105 KF Annotated Anodyne CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(C)=O)[C@]5(C)[C@](O)(C(C)=O)CC[C@]65O)C4)O[C@@H]3C)C[C@@H]2OC)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000254076112 KF Annotated Anodyne CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(C)=O)[C@]5(C)[C@](O)(C(C)=O)CC[C@]65O)C4)O[C@@H]3C)C[C@@H]2OC)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@H](C)O1 ZINC000254076119 KF Annotated Anodyne CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(C)=O)[C@]5(C)[C@](O)(C(C)=O)CC[C@]65O)C4)O[C@@H]3C)C[C@@H]2OC)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@@H](C)O1 ZINC000254076126 KF Annotated Anodyne COc1cccc(C(=O)c2cccc(C=c3nc(O)c(=Cc4nc[nH]c4C(C)(C)C)nc3O)c2)c1OC ZINC000254077110 KF Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](n2c(N)c(C#N)c(-c3ccccc3)c(C#N)c2=S)[C@@H]1OC(C)=O ZINC000254077181 KF Annotated Mild CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]12O[C@H]2C(N)=O ZINC000254077943 KF Annotated Reactive CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](n2c(=S)n(-c3ccccc3)c(=O)c3ccccc32)[C@@H]1OC(C)=O ZINC000254078625 KF Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1n1c(=S)n(-c2ccccc2)c(=O)c2ccccc21 ZINC000254078627 KF Annotated Anodyne COc1cc(C(=O)c2cccc(C=c3nc(O)c(=Cc4nc[nH]c4C(C)(C)C)nc3O)c2)cc(OC)c1OC ZINC000254078674 KF Annotated Anodyne COc1ccc(C(=O)c2cccc(C=c3nc(O)c(=Cc4nc[nH]c4C(C)(C)C)nc3O)c2)cc1OC ZINC000254078697 KF Annotated Anodyne COc1ccc(C(=O)c2cccc(C=c3nc(O)c(=Cc4nc[nH]c4C(C)(C)C)nc3O)c2)c(OC)c1 ZINC000254080556 KF Annotated Anodyne CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@@]12c1ccccc1N(C(C)=O)[C@H]2C(/C=C/C(=O)OC)=C/C(=O)OC ZINC000254080569 KF Annotated Anodyne CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@]12c1ccccc1N(C(C)=O)[C@H]2C(/C=C/C(=O)OC)=C/C(=O)OC ZINC000254080573 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)Nc3c(C)noc3C)C2)cc1 ZINC000254095590 KF Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCCCC3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254113733 KF Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCCCC3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254113738 KF Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCCCC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254113741 KF Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCCCC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254113745 KF Annotated Mild C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)[C@H](O)[C@H](O)[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC[C@@H](O)CO ZINC000254114705 KF Annotated Mild C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)[C@H](O)[C@@H](O)[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC[C@@H](O)CO ZINC000254114709 KF Annotated Mild C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)[C@H](O)[C@@H](O)[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC[C@H](O)CO ZINC000254114713 KF Annotated Mild C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@@]3(C)CC(=O)[C@]4(O)C5=C(C=C[C@]4(O)C3)C(=O)c3c(ccc([C@H]4C[C@@H](O)[C@H](O[C@H]6CC[C@H](O)[C@H](C)O6)[C@@H](C)O4)c3O)C5=O)O[C@H]2C)C=CC1=O ZINC000254124460 KF Annotated Mild CC[C@]12C=CCN3CC[C@@]4(c5cc(N=O)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)OC)[C@@H]1O)[C@@H]32 ZINC000254127847 KF Annotated Anodyne COC[C@@H]1CN(CCc2ccc(F)cc2)S(=O)(=O)c2c(OCCN3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cccc2O1 ZINC000254128266 KF Annotated Anodyne COC[C@@H]1CN(CCc2ccc(F)cc2)S(=O)(=O)c2c(OCCN3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cccc2O1 ZINC000254128270 KF Annotated Anodyne CC(=O)OCC1=C[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@@H]2[C@@](C)([C@@H](OC(C)=O)C=C1)[C@@H](OC(=O)CC(C)C)C[C@@H](OC(=O)CC(C)C)[C@]21CO1 ZINC000254128344 KF Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](c2c(OC(C)=O)cc(C)c3c(=O)cc(/C(C(C)=O)=C(\C)O)oc23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254130665 KF Annotated Mild CC(=O)OC[C@@H]1O[C@H](c2c(OC(C)=O)cc(C)c3c(=O)cc(/C(C(C)=O)=C(\C)O)oc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254130671 KF Annotated Mild CC(=O)OC[C@@H]1O[C@H](c2c(OC(C)=O)cc(C)c3c(=O)cc(/C(C(C)=O)=C(\C)O)oc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254130677 KF Annotated Mild CCOC(=O)[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000254134330 KF Annotated Mild CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@H]4C[C@@H]5O[C@@]56[C@H](O)C(N5CC5)=CC(=O)[C@]6(C)[C@@H]4CC[C@]23C)C1 ZINC000254134340 KF Annotated Mild CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@@H]3[C@H]4C[C@@H]5O[C@@]56[C@H](O)C(N5CC5)=CC(=O)[C@]6(C)[C@@H]4CC[C@]23C)C1 ZINC000254134341 KF Annotated Mild CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@@H]3[C@H]4C[C@@H]5O[C@@]56[C@H](O)C(N5CC5)=CC(=O)[C@]6(C)[C@@H]4CC[C@]23C)C1 ZINC000254134343 KF Annotated Mild CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@@H]3[C@H]4C[C@@H]5O[C@@]56[C@H](O)C(N5CC5)=CC(=O)[C@]6(C)[C@@H]4CC[C@]23C)C1 ZINC000254134345 KF Annotated Mild C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254136911 KF Annotated Mild C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254136916 KF Annotated Mild CCOC(=O)[C@@H]1ON2O[C@H](O[C@@H]3CCCC3(c3ccccc3)c3ccccc3)[C@@H](OC(C)=O)[C@H]3OC(=O)[C@@H]1[C@H]32 ZINC000254141612 KF Annotated Anodyne CCOC(=O)[C@@H]1ON2O[C@H](O[C@@H]3CCCC3(c3ccccc3)c3ccccc3)[C@H](OC(C)=O)[C@H]3OC(=O)[C@@H]1[C@@H]32 ZINC000254141613 KF Annotated Anodyne CCOC(=O)[C@@H]1ON2O[C@H](O[C@@H]3CCCC3(c3ccccc3)c3ccccc3)[C@H](OC(C)=O)[C@H]3OC(=O)[C@@H]1[C@H]32 ZINC000254141614 KF Annotated Anodyne C[C@@H]1O[C@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C=C(C1=CC(=O)c2c(O)c4c(c(O)c2C1=O)C[C@@H](CC(=O)O)O[C@H]4C)C3=O ZINC000254142563 KF Annotated Mild CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000254142645 KF Annotated Anodyne CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000254142646 KF Annotated Anodyne CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000254142647 KF Annotated Anodyne CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000254142648 KF Annotated Anodyne CC(C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C=C[C@@H]1C ZINC000254142659 KF Annotated Anodyne CC(C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C=C[C@H]1C ZINC000254142661 KF Annotated Anodyne CC(C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C=C[C@@H]1C ZINC000254142664 KF Annotated Anodyne CC(C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C=C[C@H]1C ZINC000254142667 KF Annotated Anodyne CN[C@@H]1C(=O)[C@H](C)[C@](O)([C@H](C[C@H](C)[C@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/Cc2cnc(C)o2)OC)[C@@]12C(=O)O[C@@H]2COC ZINC000254145410 KF Annotated Anodyne CN[C@@H]1C(=O)[C@H](C)[C@](O)([C@H](C[C@H](C)[C@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/Cc2cnc(C)o2)OC)[C@@]12C(=O)O[C@H]2COC ZINC000254145412 KF Annotated Anodyne CN[C@@H]1C(=O)[C@H](C)[C@](O)([C@H](C[C@H](C)[C@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/Cc2cnc(C)o2)OC)[C@]12C(=O)O[C@@H]2COC ZINC000254145414 KF Annotated Anodyne CN[C@@H]1C(=O)[C@H](C)[C@](O)([C@H](C[C@H](C)[C@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/Cc2cnc(C)o2)OC)[C@]12C(=O)O[C@H]2COC ZINC000254145416 KF Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1N1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2)c2cc(Br)c([N+](=O)[O-])cc21 ZINC000254169968 KF Annotated Mild COc1ccc(-c2c(C#N)c(N)n([C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(=S)c2C#N)cc1 ZINC000254170037 KF Annotated Mild CC(=O)O[C@H]1C[C@H]2C[C@@]3(C[C@H](O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]4(C)[C@H]13)C(=O)[C@]2(O)CC[C@@]1(O)C(=O)[C@@]23C[C@H](O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]4(C)[C@@H]2[C@@H](O)C[C@H]1C3 ZINC000254194373 KF Annotated Anodyne CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](O)[C@]5(C)[C@](O)(C(C)=O)CC[C@]65O)C4)C[C@@H]3OC)C[C@@H]2OC)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@@H](C)O1 ZINC000254200461 KF Annotated Anodyne CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](O)[C@]5(C)[C@](O)(C(C)=O)CC[C@]65O)C4)C[C@@H]3OC)C[C@@H]2OC)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@H](C)O1 ZINC000254200467 KF Annotated Anodyne CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](O)[C@]5(C)[C@](O)(C(C)=O)CC[C@]65O)C4)C[C@@H]3OC)C[C@@H]2OC)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@H](C)O1 ZINC000254200473 KF Annotated Anodyne CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](O)[C@]5(C)[C@](O)(C(C)=O)CC[C@]65O)C4)C[C@@H]3OC)C[C@@H]2OC)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000254200477 KF Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000254201050 KF Annotated Clean CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000254201052 KF Annotated Clean CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000254201054 KF Annotated Clean CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@@H](O)[C@@]1(C)O[C@@H]41 ZINC000254209836 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@@H](O)[C@@]1(C)O[C@H]14 ZINC000254209837 KF Annotated Anodyne CC1(C)CC(=O)c2c(-c3ccc(Cl)cc3)c(C#N)c(=S)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c2C1 ZINC000254240970 KF Annotated Mild CC1(C)CC(=O)c2c(-c3ccc(Cl)cc3)c(C#N)c(=S)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2C1 ZINC000254240971 KF Annotated Mild Cc1c(N=C2S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCN2CCOCC2)c(=O)n(-c2ccccc2)n1C ZINC000254445479 KF Annotated Mild Cc1c(N=C2S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCN2CCOCC2)c(=O)n(-c2ccccc2)n1C ZINC000254445485 KF Annotated Mild C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21 ZINC000254791914 KF Annotated Mild COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1NS(C)(=O)=O)CCCN2 ZINC000025999970 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)[C@H]1CC(C)=C(CO)C(=O)O1 ZINC000255191424 KF Annotated Mild C[C@@H]1O[C@@H](O[C@H]2CC[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O[C@H]5CC[C@H](O)[C@H](C)O5)C(=O)C[C@](C)(O)C[C@@]4(O)C=C3)O[C@H]2C)CC[C@@H]1O ZINC000255191754 KF Annotated Mild C[C@@H]1O[C@@H](O[C@@H]2CC[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O[C@H]5CC[C@H](O)[C@H](C)O5)C(=O)C[C@](C)(O)C[C@@]4(O)C=C3)O[C@@H]2C)CC[C@@H]1O ZINC000255191755 KF Annotated Mild C=C1[C@H](OC(=O)/C=C(\C)CC)[C@H](O)[C@@H]([C@@]2(C)CO2)[C@@H]2[C@@H]([C@@H](C)OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H](O)[C@@H]12 ZINC000255191808 KF Annotated Mild CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@@H](O[C@@H]3C[C@H](O)[C@@H](O[C@@H]4C=CC(=O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000255192007 KF Annotated Mild CC[C@]1(O)C[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]3C[C@@H](O)[C@H](O[C@@H]4C=CC(=O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000255192174 KF Annotated Mild CC(C)(O)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]43C)[C@@H]12 ZINC000255193085 KF Annotated Anodyne CC(C)=C[C@H]1C[C@](C)(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 ZINC000255193385 KF Annotated Anodyne CC(C)=C[C@H]1C[C@](C)(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 ZINC000255193469 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)O[C@@H]2[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@@]23O[C@@H]([C@H](C)[C@@H]3O)[C@H](O)C1(C)C ZINC000255193671 KF Annotated Anodyne C[C@@H](CC(=O)C[C@](C)(O)C1=C[C@@H](O)[C@@]2(C)[C@]34O[C@H]3C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)C4=CC(=O)[C@]12C)C(=O)O ZINC000255193675 KF Annotated Mild CO[C@@H]1C[C@H](O[C@@H]2C=C3C=CC4=C5O[C@@H]6CO[C@]7(C)OC[C@@]5(CC[C@@H]4[C@@]3(C)C[C@H]2O)[C@H]67)O[C@H](C)[C@H]1O ZINC000255193745 KF Annotated Anodyne C=C(C)[C@H](O)CC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)[C@H](O)[C@@H](O)[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255193990 KF Annotated Mild C=C(C)[C@H](CC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)[C@H](O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)OO ZINC000255193992 KF Annotated Reactive CC[C@@]12CC(C(=O)OC)=C3Nc4cc5c(cc4[C@@]34CCN(C[C@H](O)[C@H]1O)[C@@H]24)[C@@H]1[C@H](O5)[C@@H](O)[C@@]2(CC)CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@@]34CCN1[C@@H]24 ZINC000255194033 KF Annotated Anodyne CC[C@@H]1OC(=O)[C@@H](C)[C@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)[C@H](C(=O)O)[C@@H](O)/C=C/C=C/C=C/C=C/C=C/[C@H]1C ZINC000255194035 KF Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@@H](O)[C@@]4(C)C5=CC[C@@H](C6=CC(=O)O[C@H]6O)[C@]5(C)CC[C@@H]4[C@]1(C)[C@@H]32 ZINC000255195778 KF Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H](NC)[C@H](O[C@H]3C[C@@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000255196637 KF Annotated Clean CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OCC(=O)[C@H](C)CC(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000255196708 KF Annotated Anodyne C[C@@H]1C2=C3C=C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C ZINC000255196777 KF Annotated Anodyne C[C@@H]1CC[C@]2(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]3(C)C(=C2[C@@H]1C)C=C[C@@H]1[C@@]2(C)CC[C@@H](O[C@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]2CC[C@]13C ZINC000255196778 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)[C@@H]2[CH][C@H](OC)[C@@H](OC)[C@H](OC)[C@H]2[C@@H]2[C@@H](OC)[C@H]3OCO[C@@H]3[CH][C@@H]12 ZINC000255196924 KF Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000255196978 KF Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000255197285 KF Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000255197286 KF Annotated Mild CC[C@@H](C)C(=O)O[C@@H]1OC[C@]23[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 ZINC000255197288 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1OC[C@]23[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 ZINC000255197289 KF Annotated Anodyne 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CC[C@@H](C)C(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O[C@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C ZINC000255197398 KF Annotated Anodyne C=C(C)[C@]1(OC(=O)/C=C/C=C/CCCCC)C[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C[C@@]3(CO)O[C@H]3[C@H]2[C@H]1O ZINC000255197413 KF Annotated Mild C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)C[C@]12C ZINC000255197520 KF Annotated Mild CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@@]34O[C@]2(C)COC(=O)c2cccnc2[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@H](OC(=O)c2ccccc2)[C@@]13OC(C)=O)[C@@]4(C)O ZINC000255197999 KF Annotated Anodyne C=C1[C@@H]2CC[C@@]3(O)[C@@]4(C)[C@H](C[C@H](OC(=O)[C@@]5(C)O[C@@H]5C)[C@]3(C2)[C@@H]1O)[C@](C)(C(=O)OC)CC[C@H]4OC(=O)[C@@]1(C)O[C@@H]1C ZINC000255198077 KF Annotated Mild 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CO[C@H]1C[C@@H](O[C@@H]2CC3=CC[C@@H]4C(=O)[C@](C)(c5ccoc5C)CC[C@@H]4[C@]3(C)C[C@H]2O)O[C@@H](C)[C@H]1O[C@@H]1C[C@@H](OC)[C@H](O[C@@H]2C[C@H](OC)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@H](C)O1 ZINC000255202233 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)[C@@](C)(c6ccoc6C)CC[C@@H]5[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1 ZINC000255202234 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)[C@@](C)(c6ccoc6C)CC[C@@H]5[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1 ZINC000255202235 KF Annotated Anodyne COC(C)(C)[C@@H]1CC(=O)[C@@H](C)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000255202238 KF Annotated Mild 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CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@@H](O[C@@H]3C[C@H](O)[C@@H](O[C@@H]4CC[C@@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000255203123 KF Annotated Clean CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4[C@H](O)[C@@H](O)[C@]4(C)[C@@H](C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1 ZINC000255203124 KF Annotated Anodyne C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1CC3)C(C)C ZINC000255203236 KF Annotated Mild CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@]5(C)C[C@H](O)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@]5(C)CC[C@]43C)C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255203407 KF Annotated Anodyne C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](/C=C/C=C/C=C/CCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000255203414 KF Annotated Mild COC(=O)[C@@](O)(c1cc2c(c3oc([C@]4(C)O[C@@H]4C)cc(=O)c13)C(=O)c1c(ccc([C@@H]3C[C@@](C)(N(C)C)[C@H](O[C@@H]4C[C@@H](OC)[C@@H](O)[C@@H](C)O4)[C@@H](C)O3)c1O)C2=O)[C@@H]1C[C@@H](OC)[C@@H](O)[C@@H](C)O1 ZINC000255203595 KF Annotated Clean C[C@H](O)[C@]1(O)CC[C@@]2(O)[C@@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@@]12O ZINC000255203673 KF Annotated Anodyne C[C@H](O)[C@]1(O)CC[C@@]2(O)[C@@]3(O)CC=C4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C ZINC000255203681 KF Annotated Anodyne C[C@H](O)[C@]1(O)CC[C@@]2(O)[C@@]1(C)[C@H](OC(=O)/C=C\c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@@]12O ZINC000255203684 KF Annotated Anodyne CO[C@H](C[C@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C\C=C\Cc1cnco1)[C@]1(O)[C@@H](C)C(=O)N(C)[C@]12C(=O)O[C@@H]2C ZINC000255204221 KF Annotated Anodyne CO[C@H](C[C@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C=C/Cc1cnco1)[C@]1(O)[C@@H](C)C(=O)N(C)[C@]12C(=O)O[C@@H]2C ZINC000255204224 KF Annotated Anodyne CO[C@H](C[C@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C=C/Cc1cnco1)[C@]1(O)[C@@H](C)C(=O)N(C)[C@]12C(=O)O[C@H]2C ZINC000255204225 KF Annotated Anodyne CO[C@@H](C[C@@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/Cc1cnco1)[C@]1(O)[C@@H](C)C(=O)N(C)[C@]12C(=O)O[C@@H]2C ZINC000255204228 KF Annotated Anodyne C=C(C)[C@@]1(O)[C@H](OC(=O)/C=C/C=C\CCCCC)[C@@H]2[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@H]3[C@@]2(O)[C@H](C)[C@H]1OC(=O)c1ccccc1 ZINC000255204554 KF Annotated Mild C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)O[C@@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@](C)(O[C@H]6CC[C@H](O[C@H]7CC[C@H](O)[C@H](C)O7)[C@H](C)O6)C[C@@]5(O)C=C4)C[C@H]3O[C@H]2CC1=O ZINC000255204581 KF Annotated Mild CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@@H]3[C@]2(C)[C@@H](O)[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@@]1(C)O[C@@H]41 ZINC000255204598 KF Annotated Anodyne CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25[C@@H](O)C[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255204648 KF Annotated Anodyne C=C(C[C@H]1O[C@]2(O)[C@@H]([C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@H]2O)[C@@]1(C)O)C(C)C ZINC000255204706 KF Annotated Mild CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@@H]3[C@]2(C)C[C@@H]3O[C@@]4(O)[C@H](OC(C)(C)[C@H]4O)[C@@H](C)[C@@H]3[C@@]12C ZINC000255204707 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@@]4(O)[C@H](OC(C)(C)[C@H]4O)[C@@H](C)[C@@H]3[C@@]12C ZINC000255204708 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@@H]3[C@]2(C)C[C@@H]3O[C@@]4(O)[C@H](OC(C)(C)[C@H]4O)[C@@H](C)[C@@H]3[C@@]12C ZINC000255204709 KF Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@H]5C[C@@]6(O)[C@@H](OC)C[C@](OC(C)=O)([C@@H]5[C@H]6OC(=O)c5ccc(OC)c(OC)c5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 ZINC000255204761 KF Annotated Anodyne C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C ZINC000255204793 KF Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](/C=C/C=C\CCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000255204817 KF Annotated Mild CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000255204823 KF Annotated Anodyne C/C(=C/c1csc(C)n1)[C@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC(=O)O1 ZINC000255204975 KF Annotated Anodyne C/C(=C\c1csc(C)n1)[C@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC(=O)O1 ZINC000255204981 KF Annotated Anodyne CC1=C[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@@H](C)C=CC(=O)NCC=C1 ZINC000255205107 KF Annotated Anodyne COC(=O)[C@@H]1[C@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@](C)(O)/C=C(\C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C/C=C\[C@@](C)(O)[C@@H](O)[C@H](C)[C@H]1O)OCO2 ZINC000255205247 KF Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2C[C@@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)C)C[C@@H](C)O2)/C=C/C=C/C[C@H](C)OC(=O)C[C@H]1O ZINC000255205277 KF Annotated Mild CO[C@H]1C[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@]34CC[C@](C)(OC3=O)[C@@](C)(O)C4=C12 ZINC000255205296 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)([C@@H]4C[C@H]5C[C@@H](O)O[C@H]5O4)[C@H](C)C[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2 ZINC000255205298 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)([C@@H]4C[C@H]5C[C@H](O)O[C@H]5O4)[C@H](C)C[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2 ZINC000255205299 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1O[C@@H]2C[C@@H]3[C@@](C)([C@H]4C[C@H]5C[C@@H](O)O[C@H]5O4)[C@H](C)C[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2 ZINC000255205300 KF Annotated Anodyne C=C1[C@@H]([C@@](C)([C@H](CC(=O)O)OC(C)=O)[C@H]2CC(=O)O[C@]2(C)CO)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@H](C)CC)[C@H]3O[C@]132 ZINC000255205486 KF Annotated Mild 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CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@@H](O)C[C@@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@@H](O[C@H]3O[C@@H](CO[C@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]12C ZINC000255205574 KF Annotated Anodyne CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255205575 KF Annotated Anodyne C=C(C)[C@]1(O)C[C@@H](C)[C@@]2(O)[C@@H]([C@@H]3O[C@]3(CO)C[C@]3(O)C(=O)C(C)=C[C@H]32)[C@H]1OC(=O)/C=C/C=C/CCCCC ZINC000255205813 KF Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@@H](C)[C@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C ZINC000255206077 KF Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@@H](C)[C@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@@H](O)[C@H](O)C1(C)C ZINC000255206079 KF Annotated 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CC1(C)O[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)CC[C@@H]1O ZINC000255207305 KF Annotated Anodyne CC1=C[C@@H]2O[C@H]3[C@@H](O)[C@H]4OC(=O)/C=C\C=C\[C@H]5O[C@@H](C/C(C)=C/C(=O)OC[C@]2(CC1)[C@@]4(C)[C@@]31CO1)O[C@@H]5C ZINC000255207573 KF Annotated Anodyne CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC(=O)[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@](C)(CO)[C@@H]2CC4)O1 ZINC000255207615 KF Annotated Anodyne CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)[C@H](O)C[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255207689 KF Annotated Anodyne CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@H]2[C@@]1(C)[C@H](O)C[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]5CC[C@@H]4[C@]1(C)[C@H]3O ZINC000255207692 KF Annotated Anodyne CC(C)(O)[C@H]1O[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)C[C@@H]1O ZINC000255208067 KF Annotated Anodyne CC(C)(O)[C@H]1O[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@H]4CC[C@]23C)C[C@@H]1O ZINC000255208069 KF Annotated Anodyne CO[C@H]1[C@H](OC)CO[C@@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@H](O)C[C@@]4(O)[C@@H]5[C@H](O)C[C@H]([C@H](C)CC[C@H](O)C(C)C)[C@@]5(C)CC[C@H]34)[C@H]2O)[C@@H]1OC ZINC000255208198 KF Annotated Anodyne CC(C)[C@](O)(CO)CC[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255208506 KF Annotated Anodyne CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@]3(C)[C@H]4CC(C)(C)[C@@H]5C[C@H](O[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]56C[C@]46C[C@H](O)[C@@]23C)O1 ZINC000255208651 KF Annotated Anodyne 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CC1(C)[C@@H](O)C[C@@H]2OC(=O)[C@@]34C[C@@H](CC[C@H]3[C@]23CO[C@@H](O)[C@H]13)[C@@]1(CCC2=C(O1)[C@]13C[C@H]2C[C@@H](O)[C@H]1[C@]12CO[C@@H]5OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]52)C4=O ZINC000255209588 KF Annotated Anodyne CC[C@@H]1OC(=O)/C=C/[C@H](C)[C@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@H](C)C(=O)/C=C/C=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1OC ZINC000255209671 KF Annotated Mild CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1OC ZINC000255209672 KF Annotated Mild C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1O)O4)[C@@]2(C)COC(C)=O ZINC000255209722 KF Annotated Anodyne CC(C)/C(=C\CO)CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2C3=C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@@]21C ZINC000255209847 KF Annotated Anodyne C[C@H](CO)/C(=C\CO)CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2C3=CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@@]21C ZINC000255209871 KF Annotated Anodyne CC(=O)O[C@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255210366 KF Annotated Anodyne CC(=O)O[C@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255210367 KF Annotated Anodyne CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255210368 KF Annotated Anodyne C=C1[C@H]2C[C@H]2[C@]2(C)[C@@H]3C[C@@]4(O)C5=C(/C(=C(\C)C(=O)OC)C(=O)[C@H](O)[C@@]5(C)[C@@H]5C[C@@H]54)[C@@]34OC(=O)C(C)=C4[C@H](OC(C)=O)[C@H]12 ZINC000255210481 KF Annotated Mild CC(C)CC(=O)C[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](C)[C@@H]1CC3 ZINC000255210511 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1/C(CO)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)[C@@H](OC(C)=O)/C(COC(C)=O)=C/[C@@H]2[C@H]([C@@H]1OC(C)=O)C2(C)C ZINC000255210547 KF Annotated Anodyne CC1(C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@@H]2O)[C@@H]3C1 ZINC000255210887 KF Annotated Anodyne CC1(C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@@H]2O)[C@H]3C1 ZINC000255210890 KF Annotated Anodyne C/C=C(\C)[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(C)/C=C/C[C@@](C)(O)/C=C/c1nc(OC)c(OC)c(O)c1C ZINC000255211265 KF Annotated Anodyne C/C=C(\C)[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(C)/C=C/C[C@](C)(O)/C=C/c1nc(OC)c(OC)c(O)c1C ZINC000255211269 KF Annotated Anodyne CCN1C[C@]2(COC)[C@H]3C[C@H](OC)[C@@]4([C@@H]1O3)[C@@H]1C[C@]3(O)[C@@H](OC)CC(=C[C@H](OC)[C@H]24)[C@H]1[C@H]3OC(=O)c1ccc(OC)cc1 ZINC000255211297 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]74)[C@H](O)C[C@]65C)[C@]3(C)CO)[C@@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O ZINC000255211531 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]74)[C@@H](O)C[C@]65C)[C@]3(C)CO)[C@@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O ZINC000255211532 KF Annotated Anodyne CC1(C)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C=CC2=C3[C@](C)(O)[C@]4(C)CC[C@@]3(CC[C@]21C)C(=O)O4 ZINC000255211573 KF Annotated Anodyne CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@@H](CC(=O)O)C[C@@](O)(CCl)[C@@H]2O)O[C@@H]1C ZINC000255211664 KF Annotated Reactive CC(C)[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)/C=C/[C@@H]1C ZINC000255211717 KF Annotated Anodyne CC(C)[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)/C=C/[C@@H]1C ZINC000255211718 KF Annotated Anodyne COC(=O)[C@@H](c1cc2c(c3oc([C@@]4(C)O[C@@H]4C)cc(=O)c13)C(=O)c1c(ccc([C@H]3C[C@](C)(N(C)C)[C@H](O[C@@H]4C[C@H](OC)[C@H](O)[C@@H](C)O4)[C@H](C)O3)c1O)C2=O)[C@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@@H]1O ZINC000255211780 KF Annotated Clean C=C(C)CC(=O)O[C@@H]1C[C@H]2[C@@H]([C@H]3[C@]4(C)O[C@H](OC(C)=O)[C@@]13[C@H](OC(=O)[C@@H](C)O)[C@H]1[C@@H](OC(C)=O)[C@@H](C)C[C@]1(OC(C)=O)[C@@H]4OC(C)=O)C2(C)C ZINC000255211813 KF Annotated Mild C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)C[C@]3(O)OC[C@@](C)(O3)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@@H](OC(=O)CC)[C@]12O ZINC000255211861 KF Annotated Mild CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@H]2[C@@H](OC)C[C@@]4(OC(=O)/C=C/c3ccccc3)[C@H]1[C@H]2OC(C)=O ZINC000255211864 KF Annotated Anodyne CO[C@H]1[C@H](O)[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@H]5CO[C@]6(C)OC(=O)/C(=C/C[C@@H]43)[C@H]56)C2)O[C@@H](C)[C@@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000255211923 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5C(=O)O[C@H]6CO[C@]7(C)OC(=O)/C(=C/C[C@@H]54)[C@H]67)C3)[C@H](O)[C@H]2OC)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255211924 KF Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2[C@H](C)[C@@H]([C@@H]3C=C(C)C(=O)O3)O[C@@]23CC[C@]2(O)C[C@]45OC(=O)C[C@H]4OC(C)(C)[C@@H]5CC(=O)[C@H]2[C@@]13C ZINC000255211927 KF Annotated Anodyne CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O ZINC000255212059 KF Annotated Anodyne CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]23C)O1 ZINC000255212082 KF Annotated Anodyne COC(=O)[C@H]1[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)/C=C\C=C(/C)C(=O)NC2=C(C)C(=O)c3c(c(O)c(C)c(O)c3C(=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H]1O)C2=O ZINC000255212440 KF Annotated Mild C=C1[C@@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H](OC(C)=O)C(C)(C)[C@H]2O[C@](O)([C@H](C)C2=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000255212482 KF Annotated Mild C/C=C(/C)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@H](C(C)C)CC[C@]3(C)[C@@H](O)CC[C@](C)(O)[C@@H]23)[C@H](O)[C@H]1OC(=O)/C(C)=C\C ZINC000255213004 KF Annotated Anodyne CO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C[C@H]4CC[C@@H]5[C@@H](C(=O)C[C@]6(C)C(C7=CC(=O)OC7)=CC[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O ZINC000255213029 KF Annotated Anodyne C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@@H]2[C@@](C)([C@@H](OC(C)=O)C[C@H]1OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@H](OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@]21CO1 ZINC000255213314 KF Annotated Reactive CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H]5O[C@H](C/C(C)=C/C(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@]31CO1)O[C@H]5C ZINC000255213540 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@]23O[C@](C)(OC)O[C@H]2[C@]24O[C@]5(C)O[C@@]2(CC(=O)OC)[C@](C)([C@@H](OC(C)=O)c2ccoc2)C[C@@H](O)[C@]4(O5)[C@]2(C)[C@@H](CC(=O)OC)[C@@]1(C)C[C@]32O ZINC000255213798 KF Annotated Anodyne COC(=O)C1=C2[C@]3(O)C[C@H]4C[C@H]5[C@@H]3CC[C@@H](C)N5[C@@]24[C@H]2CC[C@@H](OC(C)=O)[C@@H](C(=O)Oc3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000255213900 KF Annotated Anodyne C[C@@H](CO)CC[C@H]1O[C@@H](c2ccc(CO)o2)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000255213952 KF Annotated Mild CC(=O)OC[C@]12C[C@@H](OC(C)=O)[C@@]3(O)C(=C[C@@H](O)[C@@]4(O)C[C@@H](O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)C ZINC000255213991 KF Annotated Anodyne CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]74)[C@H](O)C[C@]65C)[C@]3(C)CO)[C@@H]2O)[C@H](O)[C@H]1OC(C)=O ZINC000255214115 KF Annotated Anodyne CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]74)[C@@H](O)C[C@]65C)[C@]3(C)CO)[C@@H]2O)[C@H](O)[C@H]1OC(C)=O ZINC000255214116 KF Annotated Anodyne C=C(C)[C@H](O)CC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255214309 KF Annotated Mild CC(=O)O[C@@H]1[C@@H](OC(=O)CC(C)C)[C@]2(C)[C@@H](C(C)=O)CC[C@]2(O)[C@]2(O)CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 ZINC000255214313 KF Annotated Anodyne C/C(=C\CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@H]3C[C@H](O)[C@@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)CO ZINC000255214330 KF Annotated Anodyne C/C(=C\CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)CO ZINC000255214331 KF Annotated Anodyne CO[C@@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(COC(C)=O)[C@@H](CC[C@@H]4[C@H](C)[C@H]4CC(C)=C(CO)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000255214381 KF Annotated Anodyne CCC(=O)[C@H](O)[C@@H]1CN(C=O)CCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C1 ZINC000255214575 KF Annotated Anodyne CO[C@H]1[C@H](O)[C@@H](O[C@@H]2CC[C@@]3(C)C(=CC[C@@H]4C(=O)O[C@H]5CO[C@@]6(C)OC(=O)C(=CC[C@@H]43)[C@@H]56)C2)O[C@@H](C)[C@@H]1O[C@H]1C[C@@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 ZINC000255214641 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@H]7C(=O)O[C@@H]8CO[C@]9(C)OC(=O)/C(=C\C[C@@H]76)[C@H]89)C5)[C@H](O)[C@H]4OC)O[C@@H]3C)C[C@H]2OC)O[C@@H](C)[C@H]1O ZINC000255214642 KF Annotated Anodyne C[C@H](COS(=O)(=O)O)[C@H](C)CC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000255214692 KF Annotated Anodyne COC(=O)C[C@H]1[C@@](C)(COC(C)=O)C(=O)C=C2O[C@H]3[C@H]([C@@]21C)[C@@](C)(O)[C@@]12O[C@@H]1C[C@@H](c1ccoc1)[C@]2(C)[C@H]3OC(C)=O ZINC000255214727 KF Annotated Mild COc1cc2cc(c1Cl)N1CC[C@](C)(O)C(=O)N[C@@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@H]2OC ZINC000255216681 KF Annotated Anodyne COc1cc2cc(c1Cl)N1CC[C@](C)(O)C(=O)N[C@@H](C)C(=O)O[C@H](CC1=O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@@H]2OC ZINC000255216691 KF Annotated Anodyne CCC(=O)O[C@H]1[C@H](O)[C@@H]2[C@@]3(C)C=CC(=O)[C@](C)(C(=O)OC)C3=C(O)C(=O)[C@@]2(C)[C@@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]13C ZINC000255217516 KF Annotated Mild CC(=O)O[C@H]1[C@@H]2[C@@](C)([C@@H](OC(=O)COC(=O)CC(C)C)/C=C\C(CCl)=C/[C@@H]3OC(=O)[C@H](C)[C@]31O)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@]21CO1 ZINC000255217646 KF Annotated Reactive CC[C@@]1(O)CCc2c(O)c3c(c(O)c2[C@@H]1O[C@H]1C[C@@H](N(C)C)[C@H](O[C@H]2C[C@@H](O)[C@H](O[C@@H]4CC[C@@H](O)[C@H](C)O4)[C@@H](C)O2)[C@@H](C)O1)C(=O)c1c(O)ccc(O)c1C3=O ZINC000255217738 KF Annotated Clean C=C1/C=C/[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)CCC)CC(=O)[C@H](C)[C@@H]2[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000255217984 KF Annotated Reactive CC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)[C@H](C1)C(=O)C[C@@H]([C@H]1CC[C@@H]3[C@@H](C)[C@@H]4CC[C@@H](C)CN4C[C@]3(O)C1=O)[C@@H]2C ZINC000255218002 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(C)=O)[C@]3(O)[C@@H](OC(=O)[C@@]5(C)O[C@@H]5C)[C@@]5(C)C[C@]3(O)[C@](C)([C@H]5CC(=O)OC)[C@@]14O2 ZINC000255218189 KF Annotated Anodyne C[C@@H]1C[C@H](Cl)[C@H](/C=C/C=C\C=C\C(Cl)=C\C=C\C=C\C=C\C=C\C(O)=C2/C(=O)[C@H](CC(N)=O)N([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C2=O)O1 ZINC000255218247 KF Annotated Reactive CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)O[C@@H]6CO[C@]7(C)OC=C(CC[C@@H]5[C@@]4(C)C[C@H]3O)[C@]67O)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255218377 KF Annotated Anodyne C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1CC3 ZINC000255218546 KF Annotated Mild C=C1[C@H]2C(=O)[C@]3(C)[C@@H](CC(=O)OC)C(C)(C)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@H]3O[C@@]13[C@H](OC(C)=O)C(=O)O[C@@H](c1ccco1)[C@]3(C)[C@H]2O ZINC000255218607 KF Annotated Mild CC1(C)C2=CC[C@H]3[C@]4(C)C[C@H]5O[C@H](C=C(CO)CO)C[C@](C)(O)[C@@H]5[C@@]4(C)CC(=O)[C@@]3(C)[C@@H]2C[C@H](O)[C@@H]1O ZINC000255218651 KF Annotated Anodyne CC1(C)C2=CC[C@H]3[C@]4(C)C[C@H]5O[C@H](C=C(CO)CO)C[C@](C)(O)[C@@H]5[C@@]4(C)CC(=O)[C@@]3(C)[C@@H]2C[C@H](O)[C@H]1O ZINC000255218652 KF Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2C(=O)c1ccccc1)[C@]4(C)O ZINC000255218780 KF Annotated Anodyne CCCCO[C@H]1O[C@H](C=C(C)C)C[C@@]1(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255218794 KF Annotated Mild CCCCO[C@@H]1O[C@H](C=C(C)C)C[C@@]1(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255218795 KF Annotated Mild C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)C[C@]3(O)OC[C@@](C)(O3)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)C(=O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@@H](OC(C)=O)[C@]12O ZINC000255218813 KF Annotated Mild CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000255218848 KF Annotated Mild CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC(=O)C7=C6CC[C@@]68CO[C@@]9(C)OC[C@@H](O[C@]76O)[C@H]98)C5)[C@H](O)[C@H]4OC)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@H]1O ZINC000255218881 KF Annotated Mild C=C(OC(=O)[C@@H]1C(=O)[C@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@@H]3C=C[C@H]2C[C@H]1/C=C/C=C/C=C\C(=O)O)C(=O)O ZINC000255218886 KF Annotated Anodyne C=C(OC(=O)[C@@H]1C(=O)[C@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@@H]3C=C[C@H]2C[C@H]1/C=C\C=C/C=C\C(=O)O)C(=O)O ZINC000255218887 KF Annotated Anodyne CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2OC[C@@H](/C=C/[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](OC)[C@H]1O ZINC000255218982 KF Annotated Anodyne CO[C@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)C(C7=CC(=O)OC7)=CC[C@]56O)[C@@]4(C)C[C@H]3O[C@@]12O ZINC000255219002 KF Annotated Anodyne CO[C@@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)C(C7=CC(=O)OC7)=CC[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O ZINC000255219003 KF Annotated Anodyne CC(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3CN)[C@]12C ZINC000255219038 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)[C@@H](O)[C@]34O[C@H](C[C@@H](C)[C@@H]3[C@@]12C)[C@H](C(C)(C)O)O4 ZINC000255219039 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)[C@@H](O)[C@]34O[C@H](C[C@@H](C)[C@@H]3[C@@]12C)[C@H](C(C)(C)O)O4 ZINC000255219040 KF Annotated Anodyne CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]43C)[C@@H]12 ZINC000255219146 KF Annotated Anodyne CCC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C/C(C)=C\[C@@H]3OC(=O)[C@]4(C)O[C@]34[C@H](OC(C)=O)[C@H]2[C@H]1C ZINC000255219240 KF Annotated Anodyne COC(=O)CC(=O)O[C@@H]1CC[C@@H](O[C@H]2CC[C@@H](O[C@H]3C[C@@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@]5(O[C@H]6CC[C@@H](O)[C@@H](C)O6)C(=O)C[C@](C)(O)C[C@]5(O)C=C4)O[C@@H](C)[C@H]3O)O[C@@H]2C)O[C@H]1C ZINC000255219278 KF Annotated Mild CC[C@@]1(O)CN2CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C[C@H](C2)[C@H]1O ZINC000255219387 KF Annotated Anodyne CC[C@@]1(O)CN2CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C[C@@H](C2)[C@H]1O ZINC000255219388 KF Annotated Anodyne CC[C@@]1(O)CN2CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C[C@@H](C2)[C@H]1O ZINC000255219389 KF Annotated Anodyne CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41C[N@@+]2([O-])CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 ZINC000255219421 KF Annotated Mild CC[C@H](C)[C@@H](O)C(=O)O[C@H]1[C@H](OC=O)[C@H]2C(=C3[C@H](O)C[C@@H](c4ccoc4)[C@@]31C)CO[C@H]1CC(=O)O[C@]3(C)COC(=O)C[C@@H]3[C@]12C ZINC000255219434 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]4CC=C3[C@]2(C)C[C@@H]3O[C@@]4(O)[C@H](OC(C)(C)[C@H]4O)[C@@H](C)[C@@H]3[C@@]12C ZINC000255219521 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]4CC=C3[C@]2(C)C[C@@H]3O[C@@]4(O)[C@H](OC(C)(C)[C@H]4O)[C@@H](C)[C@@H]3[C@@]12C ZINC000255219522 KF Annotated Anodyne CC(C)=CC[C@H](O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O)/C(C)=C/C[C@]1(O)[C@@H](/C=C(\C)[C@H](O)CC=C(C)C)C(=O)[C@@]2(C)CCC[C@H]2[C@H]1C ZINC000255219527 KF Annotated Anodyne COC(=O)[C@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@]34C)C2(C)C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000255219600 KF Annotated Anodyne CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](O[C@@H]2C=C3C=CC4=C5O[C@@H]6CO[C@]7(C)OC[C@@]5(CC[C@@H]4[C@@]3(C)CC2)[C@H]67)[C@@H]1O ZINC000255219921 KF Annotated Anodyne CC(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=C(C[C@@H](O)[C@]12C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)C[C@@](C)(O)CC(=O)NCC(=O)O)C(C)(C)[C@@H]1CC3 ZINC000255219927 KF Annotated Anodyne CC(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)C[C@@](C)(O)CC(=O)NCC(=O)O)C(C)(C)[C@@H]1CC3 ZINC000255219928 KF Annotated Anodyne C[C@@H]1O[C@@H](O[C@@]2(C)CC(=O)[C@]3(O)C4=C(C=C[C@@]3(O)C2)C(=O)c2c(ccc([C@H]3C[C@@H](O)[C@@H](O[C@H]5CCC(=O)[C@@H](C)O5)[C@@H](C)O3)c2O)C4=O)CC[C@@H]1O[C@H]1C=CC(=O)[C@@H](C)O1 ZINC000255219956 KF Annotated Mild C/C=C(/C)C(=O)O[C@@H]1[C@@H](C)O[C@@H](Oc2c(C(C)C)ccc(C)c2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@H](OC(=O)[C@H](C)CC)[C@H](O)[C@H]1O ZINC000255220090 KF Annotated Anodyne CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CCC4=C[C@H]5O[C@@H]6OCC[C@H]7OCO[C@@]67O[C@@H]5C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1 ZINC000255220160 KF Annotated Anodyne CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CCC4=C[C@@H]5O[C@@H]6OCC[C@H]7OCO[C@@]67O[C@@H]5C[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1 ZINC000255220161 KF Annotated Anodyne CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000255220196 KF Annotated Anodyne O=C1C=C2C[C@@H](C3=C[C@H]4C[C@]5(OC(=O)C([C@@H]6CC7=CC(=O)O[C@]78C[C@H]6N6CCC[C@H]68)=C35)[C@@H]3CCCN34)[C@H]3C[C@]2(O1)[C@@H]1CCCN13 ZINC000255220269 KF Annotated Anodyne CC(=O)O[C@H]1[C@@H]2C(C)(C)C(=O)C[C@H]3[C@]4(O)[C@@H](OC(C)=O)[C@@]5(C[C@@H]5C)C(=O)[C@H]([C@H]1OC(=O)c1ccc(Br)cc1)[C@]4(O)[C@]23C ZINC000255220579 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 ZINC000255220586 KF Annotated Mild CC(=O)O[C@@H]1C[C@H]2[C@H]3[C@H](CC[C@]2(C)[C@H]1[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1)[C@@]1(C)C(=O)C=C[C@H](O)[C@]12O[C@@H]2[C@@H]3OC(C)=O ZINC000255220672 KF Annotated Mild CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(CO)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000255220686 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H](C)O[C@@H](Oc2c(C(C)C)ccc(C)c2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@H](OC(=O)CC(C)C)[C@H](O)[C@H]1O ZINC000255220736 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@H]4[C@@]5(O)[C@@H](C[C@@]42O[C@]13O)[C@@H]1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)[C@H]1[C@@H](O)[C@@H]5OC(=O)[C@H](C)CC ZINC000255220801 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@H]4[C@@]5(O)[C@@H](C[C@@]42O[C@@]13O)[C@@H]1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)[C@H]1[C@@H](O)[C@@H]5OC(=O)[C@H](C)CC ZINC000255220802 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@@H]4[C@]5(O)[C@@H](OC(=O)[C@H](C)CC)[C@H](O)[C@H]6[C@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@@H]5C[C@@]42O[C@]13O ZINC000255220803 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@@H]4[C@]5(O)[C@@H](OC(=O)[C@H](C)CC)[C@H](O)[C@H]6[C@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@@H]5C[C@@]42O[C@@]31O ZINC000255220804 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@@H]4[C@]5(O)[C@@H](OC(=O)[C@H](C)CC)[C@H](O)[C@H]6[C@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@@H]5C[C@@]42O[C@]13O ZINC000255220805 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@@H](C(C)=O)[C@@]2(C)[C@@H]1OC(=O)/C(C)=C/C ZINC000255220829 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@H](C(C)=O)[C@@]2(C)[C@@H]1OC(=O)/C(C)=C/C ZINC000255220830 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@@H](O)[C@H]2[C@H](CN3C[C@H](C)CC[C@@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)[C@@H](OC(=O)c6ccc(OC)c(OC)c6)CC[C@@]3(C)[C@@H]5C[C@H](O)[C@@H]4[C@]12O ZINC000255220833 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@@H](O)[C@H]2[C@H](CN3C[C@H](C)CC[C@@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)[C@@H](OC(=O)c6ccc(OC)c(OC)c6)CC[C@@]3(C)[C@@H]5C[C@H](O)[C@@H]4[C@]12O ZINC000255220834 KF Annotated Anodyne C[C@H](C1=NC[C@H](C)CC1=O)[C@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000255220872 KF Annotated Anodyne CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1 ZINC000255220883 KF Annotated Mild CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(OC[C@]5(C)O[C@@H]54)[C@H](O)[C@@H](C)[C@@H]3[C@@]12C ZINC000255220921 KF Annotated Anodyne CC(C)(/C=C/C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O)C[C@]12C)OO ZINC000255220950 KF Annotated Reactive CC(C)(/C=C/C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C)OO ZINC000255220951 KF Annotated Reactive CC(=O)O[C@H]1[C@H]2[C@@H](C[C@@]3(OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]2[C@H]3OC(C)=O)C(=O)C1(C)C ZINC000255220960 KF Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@@H](C[C@@]3(OC(C)=O)[C@H](OC(C)=O)[C@H]4[C@@H](OC(=O)c5ccccc5)[C@@H](C)C[C@]4(O)[C@H](OC(C)=O)[C@]2(C)[C@H]3OC(C)=O)C(=O)C1(C)C ZINC000255220961 KF Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@@H](C[C@]3(OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]2[C@H]3OC(C)=O)C(=O)C1(C)C ZINC000255220962 KF Annotated Anodyne CC1=C/C(=C/[C@@H](C)[C@@H]2C[C@](C)([C@H]3C[C@]4(O)C[C@]56OC(=O)C[C@H]5OC(C)(C)[C@@H]6CC[C@@H]4[C@H]3O)C(=O)O2)OC1=O ZINC000255221066 KF Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@@H](O)[C@H](C)O4)[C@H](C)O3)CO2)c2cc3c(cc2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000255221104 KF Annotated Clean 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CO[C@@H]1[C@H](O[C@@H]2[C@@H](C)/C=C/C(=O)O[C@@H](C)[C@H](CO[C@@H]3O[C@@H](C)C[C@@]4(OC(=O)O[C@H]4C)[C@@H]3O)[C@H]3O[C@H]3CCC(=O)[C@@H](C)C[C@@H]2C)O[C@@H](C)[C@@H](O)[C@H]1OC ZINC000255221663 KF Annotated Anodyne CO[C@H]1[C@H](O[C@H]2[C@@H](C)/C=C/C(=O)O[C@@H](C)[C@H](CO[C@@H]3O[C@H](C)C[C@@]4(OC(=O)O[C@H]4C)[C@H]3O)[C@H]3O[C@@H]3CCC(=O)[C@H](C)C[C@@H]2C)O[C@H](C)[C@@H](O)[C@H]1OC ZINC000255221664 KF Annotated Anodyne CCCC(=O)O[C@]1(C)CC[C@H](OC(C)=O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C(C)C ZINC000255221671 KF Annotated Anodyne CCC/C=C/C=C/C=C/C(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)/C=C/C=C/C[C@@H](O)/C=C/C=C/C=C/CCC)[C@@H](O)[C@H](O)[C@H]1O ZINC000255221696 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2[C@@H](C[C@]34O[C@]5(O)[C@@H](OC(C)=O)CC[C@@]3(C)[C@@H]5C[C@@H](OC(C)=O)[C@H]24)[C@H]2CN3C[C@@H](C)CC[C@H]3[C@@](C)(O)[C@H]2[C@H]1O ZINC000255221708 KF Annotated Anodyne CO[C@H]1[C@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)C2=CC[C@@H](C3=CC(=O)OC3=O)[C@]2(C)[C@H]1OC(C)=O ZINC000255221747 KF Annotated Reactive CO[C@@H]1[C@H](OC(C)=O)[C@]2(C)C(=CC[C@H]2C2=CC(=O)OC2=O)[C@]2(C)[C@H](OC(C)=O)[C@H](O)[C@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@@H]12 ZINC000255221748 KF Annotated Reactive CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)[C@@H](O)C[C@@]4(C)[C@@H]3C(=O)C[C@@]21C ZINC000255221786 KF Annotated Mild CO[C@@H]1[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](CO)O[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6[C@H]5CC[C@@]5(C)[C@H]([C@H](C)O)CC[C@]65O)C4)C[C@H]3OC)O[C@@H]2C)[C@H]1O ZINC000255221790 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4[C@@H](OC)C[C@H](O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@@H]6CC[C@]6(C)[C@@H]([C@@H](C)O)CC[C@@]76O)C5)O[C@@H]4C)O[C@@H]3C)[C@H](O)[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255221791 KF Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3cccnc3)[C@@H]3[C@@H](OC(=O)c4ccoc4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000255221838 KF Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(=O)c5ccccc5)[C@]5(C)[C@](O)([C@H](C)O)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255221917 KF Annotated Anodyne CC(=O)O[C@H]1C[C@@H](C)[C@](C)([C@@H]2C[C@H]3C=CO[C@H]3O2)[C@H]2C[C@@H](O)C[C@]3(CO3)[C@]12COC(=O)C[C@H](C)OC(=O)C[C@H](C)OC(=O)C[C@H](C)O ZINC000255221959 KF Annotated Anodyne CC(C)(O)[C@@H]1CC[C@]2(CO)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000255222006 KF Annotated Anodyne CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O ZINC000255222185 KF Annotated Anodyne CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H](O1)[C@H](O)C[C@]1(C)[C@@H](C3=C[C@]4(C)CC[C@@H](C(C)(C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)O[C@H]4CC3)CC[C@@H]21 ZINC000255222238 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1C[C@@H]2[C@@](O)(CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@H](C)OC(C)=O)[C@@]12C ZINC000255222239 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@H](C)OC(C)=O)[C@@]12C ZINC000255222240 KF Annotated Anodyne CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]43)[C@H]56)C2)O[C@H](C)[C@H]1O ZINC000255222303 KF Annotated Anodyne CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]43)[C@H]56)C2)[C@H]1O ZINC000255222304 KF Annotated Anodyne CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]43)[C@@H]56)C2)[C@@H]1O ZINC000255222305 KF Annotated Anodyne CC(C)(O)[C@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@]3(C)[C@@H]4CC[C@@H]5C(C)(C)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23CO)O1 ZINC000255222309 KF Annotated Anodyne CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23CO)O1 ZINC000255222310 KF Annotated Anodyne CC(=O)O[C@@H](C)[C@@]12/C=C/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)/C=C(\CCO1)[C@H]2O)[C@]3(C)[C@]41CO1 ZINC000255222311 KF Annotated Anodyne C/C=C(\C)C(=O)OC[C@@]1(O)[C@H]2C[C@H]2[C@]2(C)[C@@H]3CC4=C5[C@H](/C(=C(/C)C(=O)OC)C(=O)[C@H](O)[C@@]5(C)[C@@H]5C[C@H]45)[C@@]34OC(=O)C(CO)=C4C[C@@H]21 ZINC000255222377 KF Annotated Mild C/C=C(\C)C(=O)OC[C@@]1(O)[C@H]2C[C@H]2[C@]2(C)[C@@H]3CC4=C5[C@H](/C(=C(/C)C(=O)OC)C(=O)[C@H](O)[C@@]5(C)[C@@H]5C[C@H]45)[C@@]34OC(=O)C(CO)=C4C[C@H]21 ZINC000255222378 KF Annotated Mild C/C=C(\C)C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@@]2(C)[C@@H]1CC1=C(CO)C(=O)O[C@]13[C@H]2CC1=C2[C@@H]3/C(=C(\C)C(=O)OC)C(=O)[C@H](O)[C@@]2(C)[C@@H]2C[C@H]12 ZINC000255222379 KF Annotated Mild C/C=C(\C)C(=O)OC[C@@]1(O)[C@H]2C[C@H]2[C@]2(C)[C@@H]3CC4=C5[C@H](/C(=C(\C)C(=O)OC)C(=O)[C@H](O)[C@@]5(C)[C@@H]5C[C@H]45)[C@@]34OC(=O)C(CO)=C4C[C@H]21 ZINC000255222380 KF Annotated Mild C/C=C(\C)C(=O)OC[C@@]1(O)[C@H]2C[C@H]2[C@]2(C)[C@@H]3CC4=C5[C@H](/C(=C(\C)C(=O)OC)C(=O)[C@H](O)[C@@]5(C)[C@@H]5C[C@H]45)[C@@]34OC(=O)C(CO)=C4C[C@@H]21 ZINC000255222381 KF Annotated Mild CC(C)=C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C ZINC000255222637 KF Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](O)[C@@](C)(O)[C@@H](OC(C)=O)[C@]4(O)[C@@H](O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000255222749 KF Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](O)[C@@](C)(O)[C@@H](OC(C)=O)[C@]4(O)[C@@H](O)[C@@H](C)C[C@@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000255222750 KF Annotated Mild C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@H]3C(=CC[C@H]4[C@]5(C)CC[C@H]([C@H](C)CCC(=O)C(C)(C)O)[C@@]5(C)CC(=O)[C@]43C)C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000255222755 KF Annotated Anodyne COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(C)=C5C[C@H]5[C@](O)(COC(=O)/C=C(\C)CO)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 ZINC000255222859 KF Annotated Mild CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@]4(O)[C@@H]3CC[C@]35C(=O)O[C@@H](C)[C@H]3CC[C@@]54O)C2)O[C@H](C)[C@@H]1O ZINC000255222966 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)[C@@H]2[CH][C@@H]3OCO[C@@H]3[C@H](OC)[C@H]2[C@H]2[C@@H]1[CH][C@H](OC)[C@H](OC)[C@@H]2OC ZINC000255223056 KF Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@@]35OC[C@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@@]45C)C2(C)C)[C@@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O ZINC000255223416 KF Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255223417 KF Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]63)[C@@H](O)C[C@]54C)C2(C)C)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H]1O ZINC000255223420 KF Annotated Anodyne CC(=O)OC[C@]12[C@@H](O)C[C@H](O)C(C)(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2C(=O)C[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@H]21 ZINC000255223441 KF Annotated Anodyne C[C@H]1CN=C(C(=O)[C@H](C)[C@H]2CC[C@@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000255223999 KF Annotated Anodyne C[C@H](C(=O)C1=NC[C@H](C)C1)[C@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000255224000 KF Annotated Anodyne C[C@H](C(=O)C1=NC[C@H](C)C1)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000255224001 KF Annotated Anodyne C[C@H]1CN=C(C(=O)[C@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000255224002 KF Annotated Anodyne CC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]1O[C@@]1(C)C[C@H](C=C(C)C)O[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]13 ZINC000255224009 KF Annotated Anodyne CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1CC(C)=C(CO)C(=O)O1 ZINC000255224058 KF Annotated Mild CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@]3(COC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccc(=O)n(C)c4)[C@@H]4OC(=O)[C@@H](C)[C@H](C)c5ccncc5C(=O)OC[C@]2(C)O[C@]13[C@@]4(C)O ZINC000255224157 KF Annotated Anodyne C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255224237 KF Annotated Mild CCCCCCCC(=O)OCC/C=C/[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C\C=C\[C@@](OC)(C(C)=O)NC(=O)/C=C(/C)CC[C@H]2O[C@@H]2[C@H]1OC(=O)NC(C)=O ZINC000255224273 KF Annotated Mild CCCCCCCC(=O)OCC/C=C/[C@@H](O)[C@@H](O)[C@H]1OC(=O)/C=C\C=C\[C@@](OC)(C(C)=O)NC(=O)/C=C(/C)CC[C@H]2O[C@@H]2[C@@H]1OC(=O)NC(C)=O ZINC000255224274 KF Annotated Mild C=C1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(COC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@]4(C)OC[C@@]3(C)[C@H](C=C4OC(C)=O)[C@@H](OC(C)=O)[C@H]12 ZINC000255224601 KF Annotated Mild CC(=O)O[C@@H]1C[C@H]2[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@]23O)[C@]2(C=O)[C@@H]3C[C@@H]4C[C@]12O[C@](C)(O3)O4 ZINC000255224624 KF Annotated Mild C=CC(C)(C)OC[C@H]1O[C@H](O[C@H]2C3=C([C@H](C)COC(C)=O)C[C@H](O)[C@]3(C)C=C3[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@@H](O)[C@H](OC(C)=O)[C@@H]1O ZINC000255224690 KF Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@]4(O)[C@@H](O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000255225476 KF Annotated Mild CCC(=O)O[C@H]1[C@@H](O)[C@H]2[C@]3(C)C=CC(=O)[C@@](C)(C(=O)OC)C3=C(O)C(=O)[C@]2(C)[C@@]23O[C@@H]2C[C@H](c2ccco2)[C@]13C ZINC000255225641 KF Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(CO)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000255225696 KF Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(CO)=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O ZINC000255225697 KF Annotated Mild CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]3(C)[C@@H]2CC[C@]24C[C@@]23CC[C@H]4[C@H](C)C[C@H](O)[C@H](O)C(C)(C)O)C1(C)C ZINC000255225729 KF Annotated Anodyne CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@]3(C)[C@@H]2CC[C@]24C[C@@]23CC[C@H]4[C@@H](C)C[C@H](O)[C@H](O)C(C)(C)O)C1(C)C ZINC000255225730 KF Annotated Anodyne C=C1[C@@H]2CCC[C@]2(C)C(=O)[C@H](/C=C(\C)[C@H](O)CC=C(C)C)[C@@]1(O)C/C=C(\C)[C@H](CC=C(C)C)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O ZINC000255225748 KF Annotated Mild CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@]4(O)[C@@H]3CC[C@@]35C(=O)O[C@@]6(C)O[C@]34CC[C@@H]56)C2)O[C@@H](C)[C@@H]1O ZINC000255225753 KF Annotated Anodyne C=C1[C@@H]2[C@@H](O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]3(C)[C@H](c4ccoc4)CC(=O)[C@]13O[C@H]1CC(=O)O[C@]3(C)COC(=O)C[C@@H]3[C@]12C ZINC000255225754 KF Annotated Mild C=C1[C@@H]2[C@@H](O)[C@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@@]3(C)[C@H](c4ccoc4)CC(=O)[C@]13O[C@H]1CC(=O)O[C@]3(C)COC(=O)C[C@@H]3[C@]12C ZINC000255225755 KF Annotated Mild C[C@H]1O[C@@H](O[C@H]2C[C@@H]3C(=CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)/C=C/[C@@H](C)[C@@H](C)C(=O)NCCS(=O)(=O)O)[C@@]3(C)CC[C@H](OS(=O)(=O)O)C[C@H]23)[C@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)O ZINC000255225984 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C ZINC000255226110 KF Annotated Anodyne CC(C)CCC[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@]21C ZINC000255226438 KF Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@]1(CO1)[C@H](OC(C)=O)[C@H](OC(=O)CCC(C)C)[C@@H]2OC(C)=O ZINC000255226538 KF Annotated Reactive C[C@@H]1C[C@H]([C@@H](O)C(C)(C)O)OC(=O)[C@H]1[C@@]1(C)CC[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]1(C)C(=O)O ZINC000255226601 KF Annotated Anodyne C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)OC(=O)[C@H]1[C@@]1(C)CC[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]1(C)C(=O)O ZINC000255226603 KF Annotated Anodyne CC1=C([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]2C1=C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C ZINC000255226758 KF Annotated Anodyne CC1=C([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@H]2C1=C[C@H]1[C@@H]2CC=C2C[C@@H](O)CC[C@@]21C ZINC000255226759 KF Annotated Anodyne CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1C[C@@H](O)C[C@]21CO1 ZINC000255226863 KF Annotated Anodyne CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)/C(C)=C/[C@@](C)(O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H]1C(=O)O[C@@H]([C@@H](C)[C@H]1O)[C@](C)(O)/C=C\C=C(/C)C(=O)N2 ZINC000255226899 KF Annotated Mild C/C1=C\C=C\C=C\C=C\C=C\C[C@@H](O)C[C@H](O)CC(=O)C[C@@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)CC[C@H](C)[C@H](C(C)C)OC1=O ZINC000255226948 KF Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2C(=CC(=O)[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)C[C@@]23C)C[C@]2(O)CC[C@H](OC(C)=O)C(C)(C)[C@H]12 ZINC000255227056 KF Annotated Mild CC(=O)O[C@@H]1[C@@H](OC(=O)[C@H](O)C(C)C)[C@]2(C)[C@H](C(C)=O)CC[C@]2(O)[C@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 ZINC000255227075 KF Annotated Anodyne CC[C@]1(O)C[C@@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2cc3c(cc2[C@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O ZINC000255227146 KF Annotated Clean CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@]5(C)C[C@H](O)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@]5(C)CC[C@]43C)C2(C)C)[C@@H]1OC(C)=O ZINC000255227441 KF Annotated Anodyne CC(=O)O[C@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]34C)[C@]23O[C@H]13 ZINC000255227832 KF Annotated Anodyne CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]34C)[C@]23O[C@H]13 ZINC000255227834 KF Annotated Anodyne C=C1[C@H](O)[C@@]23CC[C@@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@H]5O[C@H](COC(=O)CC(C)C)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 ZINC000255227938 KF Annotated Mild C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@@]13C2=CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]31 ZINC000255228286 KF Annotated Anodyne CC1(C)C2=CC[C@H]3[C@]4(C)CC[C@H]([C@@](C)(O)CC[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)O)[C@@]4(C)CC(=O)[C@@]3(C)[C@@H]2CC[C@@H]1O ZINC000255228387 KF Annotated Anodyne CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H]1C[C@@H](O)C[C@]21CO1 ZINC000255228976 KF Annotated Anodyne C/C=C(\C)C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]2(C)[C@@H]3C[C@@]4(OO)C5=C(/C(=C(\C)C(=O)OC)C(=O)[C@H](O)[C@@]5(C)[C@@H]5C[C@@H]54)[C@@]34OC(=O)C(COC(C)=O)=C4C[C@@H]12 ZINC000255229138 KF Annotated Reactive CO[C@H]1[CH][C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@H](C)[C@@H](O)[C@@H]3[CH][C@@H]4OCO[C@@H]4[C@H](OC)[C@H]3[C@@H]2[C@@H](OC)[C@H]1OC ZINC000255229174 KF Annotated Anodyne CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]2[C@@H]([C@](C)(O)CCCC(C)(C)O)CC[C@]23C)C1(C)C ZINC000255229306 KF Annotated Anodyne CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]2[C@@H]([C@](C)(O)CCCC(C)(C)O)CC[C@]23C)C1(C)C ZINC000255229311 KF Annotated Anodyne COC(=O)C[C@@H]1[C@@]2(C)C3=C(C)[C@H](C4=CC(=O)O[C@@H]4O)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(=O)C=C(C)C)[C@]1(C)[C@@H]23 ZINC000255229321 KF Annotated Anodyne CO[C@@H]1[C@@H](O[C@H]2C[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@H](C)[C@@H](O[C@@H]2C[C@@H](N(C)C)C[C@@H](C)O2)/C=C/C=C/C[C@H](C)OC(=O)C[C@H]1O ZINC000255231140 KF Annotated Mild CC(=O)[C@]1(C)CC[C@@]2(C)[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]21C ZINC000255231173 KF Annotated Anodyne CC(=O)[C@@]1(C)CC[C@]2(C)[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2[C@H](O)C[C@H]2[C@]3(C)CC[C@H](O[C@H]4OC[C@H](O)[C@@H](O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]21C ZINC000255231176 KF Annotated Anodyne CC1(C)O[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)CC[C@@H]1O ZINC000255231483 KF Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H]5O[C@@H](O[C@H]5C)[C@@H](O)/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000255231486 KF Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)[C@@]2(O)O[C@@H]([C@H](OC(C)=O)[C@@H]2C)C(C)(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OCC(C)C ZINC000255231872 KF Annotated Mild CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@]3(O)C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)[C@H](O)[C@H](C)O ZINC000255231921 KF Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](O)[C@H](C)O ZINC000255231924 KF Annotated Anodyne CC1(C)O[C@H](CC[C@@](C)(O)CO)[C@@](C)([C@H]2CC[C@@]3(O)C4=CC(=O)[C@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O1 ZINC000255232548 KF Annotated Mild CC1=C2C(=O)c3cc(C)c(O)c(c3C1=O)C(=O)/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)C[C@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C\C=C(/C)C(=O)[C@@H]2N ZINC000255232623 KF Annotated Mild CC(C)=CCCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000255233384 KF Annotated Anodyne CC(C)=CCCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000255233385 KF Annotated Anodyne CCO[C@@]1(C(=O)C(C)C)C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255233407 KF Annotated Anodyne C[C@@H]1[C@H]2C3=CC=C4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C ZINC000255234616 KF Annotated Anodyne CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@H]3[C@@H]4C=C5C(=O)[C@H](C)[C@@H](O)CCC[C@H](/C=C/[C@H](C)O)OC(=O)C[C@H]5[C@@H]4C=C[C@@H]3[C@@H]2O)[C@H](OC)[C@@H]1OC ZINC000255234635 KF Annotated Mild CC(C)=C[C@H]1C[C@@](C)(O)[C@@H]2[C@H](C[C@@]3(C)[C@H]4CC=C5[C@H](C=C(O[C@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@@]4(C)C(=O)C[C@@]23C)O1 ZINC000255234659 KF Annotated Mild C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)[C@H](C)CC)[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@@H](C(C)=O)[C@@]12C ZINC000255234711 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000255234934 KF Annotated Anodyne COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(C)=C5C[C@H]5[C@](O)(COC(C)=O)[C@H]6C[C@H]6[C@]45C)[C@@H]31)[C@H]1C[C@H]12 ZINC000255234993 KF Annotated Mild CO[C@H]1CC(=O)[C@@]2(C)[C@H]3CC[C@]4(C)C(=C3C[C@H]3O[C@]32[C@H]1O)CC[C@@]4(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000255235298 KF Annotated Anodyne CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)C(=C3C[C@H]3O[C@]32[C@H]1O)CC[C@]4(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000255235300 KF Annotated Anodyne CC(=O)OC(C)(C)CCC[C@]1(C)OC(=O)[C@]23[C@@H](O)C=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@H]13 ZINC000255235315 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)C[C@@H]4[C@@](C)(C=O)C[C@@]3(C)[C@]1(C)C[C@H]2O ZINC000255235588 KF Annotated Mild CC(C)=CCC[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000255236011 KF Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@@](C)(O)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(=O)c2ccccc2)[C@@H]1OC(=O)C(C)C ZINC000255236170 KF Annotated Anodyne C/C1=C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)[C@H](/C=C(/C)C(=O)c3c(O)c(C)cc4c3C(=O)C=C(NC1=O)C4=O)[C@@H](O)[C@@H]2C ZINC000255236841 KF Annotated Mild CC(C)(O)[C@H](O)CC[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255238873 KF Annotated Anodyne CCN1C[C@@]2(COC)[C@@H](O)C[C@@H](OC)[C@]34[C@H]5C[C@H]6[C@H](OC)C[C@@](OC(C)=O)([C@H]([C@@H](OC)[C@@H]23)[C@H]14)[C@@H]5[C@@H]6OC(=O)/C=C\c1ccccc1 ZINC000255241453 KF Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@@](C)([C@@H](OC(=O)COC(=O)CC(C)C)/C=C\C(CCl)=C/[C@@H]3OC(=O)[C@H](C)[C@]31O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@]21CO1 ZINC000255241883 KF Annotated Reactive CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(=O)c5ccccc5)[C@]5(C)[C@](O)(C(C)=O)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255241915 KF Annotated Anodyne C/C=C(\C)[C@H](C)CCO[C@@H]1C[C@H]2[C@@](O)(C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]23C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C ZINC000255242412 KF Annotated Anodyne CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(/C)[C@H](OC(=O)C[C@@H](C)OC(C)=O)C[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C ZINC000255242617 KF Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2C(=CC(=O)[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)C[C@@]23C)C[C@]2(O)CC[C@H](OC(C)=O)C(C)(C)[C@H]12 ZINC000255243641 KF Annotated Mild CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255243713 KF Annotated Anodyne C=C1CC[C@H](OC(=O)C(C)C)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@]1(CO1)[C@H](OC(C)=O)[C@H](OC(=O)CC(C)C)[C@@H]2OC(C)=O ZINC000255243931 KF Annotated Reactive CCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)/C=C/C=C/C[C@H](O)[C@H](C)CCC/C=C/[C@H](C)CC)[C@H](O)[C@@H](O)[C@H]1O ZINC000255243991 KF Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@@](C)([C@@H](OC(C)=O)/C=C\C(COC(=O)CC(C)C)=C/[C@@H]3OC(=O)[C@H](C)[C@]31O)[C@@H](OC(=O)CC(C)C)C[C@@H](OC(C)=O)[C@]21CO1 ZINC000255244259 KF Annotated Anodyne C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@]1(O)CC[C@]2(O)[C@@H]3C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C ZINC000255244491 KF Annotated Mild COC(C)(C)/C=C/C[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C ZINC000255245348 KF Annotated Anodyne CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@H]5C[C@H](O)[C@@H]4C2(C)C)[C@@H]1O ZINC000255245365 KF Annotated Anodyne CC(=O)O[C@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5OC(=O)CC(=O)O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255245827 KF Annotated Anodyne C=C1[C@@H]([C@@](C)([C@H](CC(=O)OC)OC(C)=O)[C@H]2CC(=O)O[C@]2(C)CO)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000255245833 KF Annotated Mild CC(C)=CC/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255245939 KF Annotated Anodyne CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255245942 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@H]4[C@H](OC(=O)c4ccccc4)[C@@H](O)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)C[C@@H]2OC)O[C@@H](C)[C@H]1O ZINC000255246180 KF Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@@](C)(O)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C ZINC000255246620 KF Annotated Anodyne CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2C[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@]4(C)CC[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000255247058 KF Annotated Anodyne CC1=C[C@@H]([C@@H](O)[C@@H](C)[C@H]2C[C@@H]3O[C@@]34[C@H]3CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@@]3(O)CC[C@]24C)OC1=O ZINC000255247460 KF Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)[C@@H](C)[C@@H](O)/C=C/[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000255247498 KF Annotated Mild C=C(C)[C@H](CC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C)OO ZINC000255247557 KF Annotated Reactive CC(C)(O)[C@@H]1CO[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)C1 ZINC000255248068 KF Annotated Anodyne CO[C@@H]1CCO[C@H]2O[C@H]3C=C4CC[C@@H]5[C@@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)[C@@H](OC(C)=O)C[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O ZINC000255248344 KF Annotated Anodyne CO[C@H]1CCO[C@H]2O[C@H]3C=C4CC[C@@H]5[C@@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)[C@@H](OC(C)=O)C[C@]56O)[C@@]4(C)C[C@H]3O[C@@]12O ZINC000255248347 KF Annotated Anodyne CC(C)=CC[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)/C(C)=C/[C@H]1C(=O)[C@@]2(C)CCC[C@H]2[C@@H](C)[C@]1(O)C/C=C(\C)[C@H](CC=C(C)C)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O ZINC000255248378 KF Annotated Anodyne C=C(C)[C@H](CC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C)OO ZINC000255248395 KF Annotated Reactive C=C(C)[C@H](CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C)OO ZINC000255248397 KF Annotated Reactive C/C=C(\C)C(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@]23C[C@@]2(O)C[C@H](OC(C)=O)[C@]34O[C@H]([C@@H]5C=C(C)C(=O)O5)[C@@H](C)[C@H]3C[C@@H]3O[C@@]34[C@H]12 ZINC000255249168 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@]23C[C@@]2(O)C[C@H](OC(C)=O)[C@]34O[C@H]([C@@H]5C=C(C)C(=O)O5)[C@@H](C)[C@H]3C[C@@H]3O[C@@]34[C@H]12 ZINC000255249171 KF Annotated Anodyne CC[C@]12C[C@@H]3[C@](C)([C@@H](OC(C)=O)c4ccoc4)[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@]4(O)[C@]5(COC(C)=O)[C@@H](CC(=O)OC)[C@@]6(C)C[C@]5(O)[C@](OC(C)=O)([C@H]6OC(C)=O)[C@@H](O1)[C@]34O2 ZINC000255249418 KF Annotated Anodyne CC[C@@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](O)C[C@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)C(C)=C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000255249737 KF Annotated Anodyne CC[C@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)C(C)=C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000255249740 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@@H]([C@](C)(O)C/C=C/C(C)(C)O)CC[C@]34C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255249770 KF Annotated Anodyne C=C1[C@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(CO)[C@@H]2CC(=O)OCC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@@H](OC(C)=O)[C@]12O ZINC000255249804 KF Annotated Mild C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(CO)[C@@H]2CC(=O)OCC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@@H](OC(C)=O)[C@]12O ZINC000255249805 KF Annotated Mild CO[C@@H]1/C=C(\C)C[C@H](/C=C/C#C[C@H]2C[C@@H]2Cl)OC(=O)[C@@H](C)[C@]2(O)C[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@](C)(O[C@@H]4O[C@@H](C)[C@@H](O)[C@@](C)(O)[C@H]4OC)[C@H]3OC)[C@@H](C)[C@@H](O2)[C@@H]1C ZINC000255250148 KF Annotated Reactive C=C1CC[C@H](OC(=O)CCC)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@](C)(O)[C@H](OC(=O)CCC)[C@@H]1O[C@@H]12 ZINC000255250179 KF Annotated Reactive CO[C@@H]1CO[C@@H](OC[C@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](O)[C@H]1O ZINC000255250292 KF Annotated Anodyne C=C1C[C@]23C[C@H]4[C@@H]5[C@@]6(C)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]57[C@@H]([C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1[C@@H](O)[C@H]37)N4C6 ZINC000255250620 KF Annotated Mild CO[C@@H]1/C=C(\C)C[C@H](/C=C/C#C[C@H]2C[C@@H]2Cl)OC(=O)[C@@H](C)[C@]2(O)C[C@H](O[C@@H]3O[C@@H](C)[C@@H](NC=O)[C@@](C)(O)[C@H]3OC)[C@@H](C)[C@@H](O2)[C@@H]1C ZINC000255250637 KF Annotated Reactive CCC(=O)O[C@H]1[C@H]2[C@H](OC(C)=O)[C@]34CO[C@](C)([C@@H](OC(C)=O)[C@]2(O)C[C@H]1C)[C@H]3[C@H]1[C@H](C[C@@]1(C)OC(C)=O)[C@H](OC(=O)c1ccccc1)C4=O ZINC000255250643 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)[C@@H](O)C(=O)[C@H]([C@H](C)CC(=O)[C@@H]3OC3(C)C)[C@@]12C ZINC000255251159 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]4CC=C3[C@@]2(C)[C@@H](O)C(=O)[C@@H]([C@@H](C)CC(=O)[C@H]3OC3(C)C)[C@]12C ZINC000255251161 KF Annotated Anodyne CC(C)[C@@]1([C@@H]2C[C@H]([C@H]3C(=O)C[C@H]4C5=CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)C5=CC[C@@]43C)C(=O)O2)O[C@H]1C ZINC000255252961 KF Annotated Anodyne CO[C@@H]1[C@H](OC)[C@@H](O)[CH][C@@H]2[C@@H]1[C@@H]1[C@H]([CH][C@@H](OC)[C@@H](OC)[C@@H]1OC)[C@H](OC(=O)c1ccccc1)[C@@H](C)[C@@H](C)[C@H]2OC(C)=O ZINC000255253120 KF Annotated Anodyne CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5C[C@H](O)[C@H]4[C@]1(C)[C@H]3O ZINC000255253122 KF Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@@H](c3ccc4c(c3O)C(=O)c3c(cc(CO[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)c5c(=O)cc([C@@]6(C)O[C@@H]6C)oc35)C4=O)C[C@@H]2N(C)C)C[C@H](O)[C@@H]1O ZINC000255253183 KF Annotated Clean CO[C@H]1[C@H]2[C@@H]([CH][C@H]3OCO[C@@H]13)C[C@H](C)[C@@](C)(O)[C@@H](OC(=O)c1ccccc1)[C@@H]1[CH][C@@H](OC)[C@@H](OC)[C@@H](OC)[C@@H]21 ZINC000255253448 KF Annotated Anodyne CC(=O)O[C@H]1C[C@@H](C)O[C@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)[C@H](OC(C)=O)C[C@]56O)[C@H]4C[C@H]3O[C@@]12O ZINC000255253598 KF Annotated Anodyne CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255253910 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](O)[C@]4(C)[C@H](C(C)=O)C[C@@H](O)[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000255253978 KF Annotated Anodyne CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@H]6C[C@@H](O)[C@]6(C)[C@H](C(C)=O)C[C@@H](O)[C@]76O)C5)C[C@H]4OC)C[C@H]3OC)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255253980 KF Annotated Anodyne CCCC(=O)O[C@H]1C[C@@]23COC(=O)[C@@H](O)[C@H](C)CCO[C@@H]([C@H](C)O)/C=C/C=C\C(=O)O[C@@H]4C[C@@H](O[C@@H]2C=C1C)[C@@]1(CO1)[C@]43C ZINC000255254151 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2C3=CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1[C@H](C)C[C@H](O)[C@@]1(C(C)(C)O)O[C@@H]1C ZINC000255254567 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]4C[C@@H](O)[C@H](O[C@@H]5CC[C@@H](O)[C@H](C)O5)[C@@H](C)O4)[C@@H](C)O2)C[C@]1(O)CC(C)=O)C(=O)c1c(O)cccc1C3=O ZINC000255254993 KF Annotated Clean C/C1=C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)[C@H](/C=C(/C)C(=O)c3c(O)c(C)c(O)c4c3C(=O)C=C(NC1=O)C4=O)[C@@H](O)[C@@H]2C ZINC000255255326 KF Annotated Mild CC(=O)O[C@@H](C)[C@H](CC[C@](C)(O)[C@H]1[C@@H](OC(C)=O)C[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)OC(C)=O ZINC000255255377 KF Annotated Anodyne CC[C@]1(O)C[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]3C[C@@H](O)[C@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)[C@H]1C(=O)OC ZINC000255255401 KF Annotated Clean C=C1[C@@H]2[C@@H](O[C@@H](CC(=O)O)[C@@]2(C)[C@H]2CC(=O)O[C@]2(C)CO)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@H](OC(C)=O)C(C)C)[C@H]3O[C@]132 ZINC000255255420 KF Annotated Mild COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@H]1C[C@](C)(N(C)C)[C@H](O[C@H]2C[C@](C)(O)[C@H](N(C)C)[C@H](C)O2)[C@H](C)O1)[C@H](OC)[C@](C)(O)C3=O ZINC000255255957 KF Annotated Clean CC(=O)[C@@]1(C)CC[C@]2(C)[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2[C@H](O)C[C@H]2[C@]3(C)CC[C@H](O[C@H]4OC[C@H](O)[C@@H](O)[C@@H]4O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]21C ZINC000255256270 KF Annotated Anodyne CC(=O)[C@]1(C)CC[C@@]2(C)[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]21C ZINC000255256272 KF Annotated Anodyne CC(=O)O/C1=C(\C)[C@H]2O[C@@](C)([C@@H]3O[C@H]3C(C)(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H](OC(C)=O)[C@@]1(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)[C@H](OC(=O)c3cccnc3)[C@H]21 ZINC000255256311 KF Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C\c1ccccc1 ZINC000255256459 KF Annotated Mild C/C=C(/C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@@]13[C@H]2CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]31 ZINC000255256912 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@@]13[C@@H]2CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]31 ZINC000255256913 KF Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(=O)C(C)C)[C@]2(COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)c3ccc(=O)n(C)c3)[C@@H]3OC(=O)[C@@H](C)[C@H](C)c4ccncc4C(=O)OC[C@]4(C)O[C@@]2([C@H](OC(C)=O)[C@@H]14)[C@@]3(C)O ZINC000255256968 KF Annotated Anodyne C=C1CC[C@]2(C)[C@H]1[C@H](O)C[C@@]1(C)[C@@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)CC[C@@]12C ZINC000255257134 KF Annotated Mild C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CCC)[C@@H]3C(C)C)[C@](C)(O)[C@H](OC(=O)CCC)C[C@@H]1O ZINC000255257234 KF Annotated Mild CC(C)(/C=C/C[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)[C@H](O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)OO ZINC000255257461 KF Annotated Reactive CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](OC)[C@H]1O ZINC000255257527 KF Annotated Anodyne CO[C@H]1[C@H](O)CO[C@@H](O[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@]4(O)C[C@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@@H]1O ZINC000255257819 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2[C@@H](OC(=O)/C(C)=C\C)[C@@H](C)O[C@@H](Oc3c(C(C)C)ccc(C)c3O)[C@@H]2O)[C@@H]1O ZINC000255257876 KF Annotated Anodyne CC(C)(CO)CC[C@@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1 ZINC000255257900 KF Annotated Anodyne COC(=O)[C@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2C[C@@H](N(C)C)[C@@H](O[C@@H]4C[C@@H]5O[C@H]6CC(=O)[C@@H](C)O[C@@H]6O[C@@H]5[C@@H](C)O4)[C@@H](C)O2)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000255258120 KF Annotated Clean CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C\c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2C(=O)OCO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000255258247 KF Annotated Anodyne CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2C(=O)OCO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000255258250 KF Annotated Anodyne CO[C@@H]1/C=C(\C)C[C@H](/C=C/C#C[C@H]2C[C@@H]2Cl)OC(=O)C[C@]2(O)C[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@](C)(O)[C@H]3OC)[C@@H](C)[C@@H](O2)[C@@H]1C ZINC000255258824 KF Annotated Reactive CC1(C)CC[C@@]2(CO)C(=C3C=C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H]2O)C1 ZINC000255259175 KF Annotated Anodyne CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H](Cl)[C@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000255259288 KF Annotated Reactive CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2(C)[C@@H]2[C@H](OC(=O)C(C)(C)O)[C@H](O)[C@]3(C)C(=CC[C@H]3C3=CC(=O)O[C@H]3O)[C@]21C ZINC000255259304 KF Annotated Mild CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255259329 KF Annotated Anodyne CC(=O)O[C@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255259330 KF Annotated Anodyne CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255259331 KF Annotated Anodyne CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255259332 KF Annotated Anodyne CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H]1C[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@]21CO1 ZINC000255259384 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@]2(C)[C@H](CC/C(C)=C/CO)C(C)=CC[C@@H]2C1(C)C ZINC000255259435 KF Annotated Anodyne C[C@@]12C[C@H]3O[C@]45OCO[C@@H]4CCO[C@@H]5O[C@H]3C=C1CC[C@H]1[C@@H]2CC(=O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O ZINC000255259571 KF Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@H](OC(C)=O)[C@H](C)C[C@@]2(O)[C@H](OC(=O)c2ccccc2)[C@@]2(C)OC[C@@]13C(=O)[C@@H](OC(=O)C(C)C)[C@H]1C[C@@](C)(OC(C)=O)[C@H]1[C@H]23 ZINC000255259577 KF Annotated Anodyne CCC(=O)O[C@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)C/C=C/C=C/C(=O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000255259645 KF Annotated Mild CCC(=O)O[C@@H]1CC(=O)O[C@@H](C)C/C=C/C=C/C(=O)[C@@H](C)C[C@H](CC=O)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3C[C@@](C)(O)[C@H](OC(=O)CC)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@H]1OC ZINC000255259646 KF Annotated Mild CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@H]1OC ZINC000255259647 KF Annotated Mild COC(C)(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]13C ZINC000255259655 KF Annotated Anodyne COC(=O)[C@@H]([C@@H](C)OC)N(C)C(=O)[C@@]1(N(O)C(=O)/C=C/C=C/C=C/C=C\CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C=C/Cc2cnco2)COCO1 ZINC000255259705 KF Annotated Anodyne CC[C@@]1(O)CCc2c(cc3c(c2O[C@H]2C[C@H](NC)[C@H](O[C@H]4C[C@@H]5O[C@H]6CC(=O)[C@H](C)O[C@H]6O[C@@H]5[C@H](C)O4)[C@H](C)O2)C(=O)c2c(O)cccc2C3=O)[C@@H]1C(=O)OC ZINC000255259841 KF Annotated Clean 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CC1=C2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C ZINC000255259895 KF Annotated Anodyne CC1=C[C@@H]([C@H]2O[C@]34CC[C@]5(O)C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7CC[C@H]5[C@@]3(C)[C@@H](O)C[C@@H]4[C@@H]2C)OC1=O ZINC000255259984 KF Annotated Anodyne CC(C)[C@H]1CC(=O)[C@H]2[C@]3(C)CC=C4[C@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)[C@@]3(C)C[C@@H](O)[C@@]21C ZINC000255260135 KF Annotated Anodyne CO[C@@H]1[C@@H](OC[C@@H]2[C@H](C)OC(=O)CC[C@@H](C)[C@@H](O[C@H]3O[C@@H](C)C[C@@]4(OC(=O)O[C@H]4C)[C@@H]3O)[C@@H](C)C[C@H](C)C(=O)/C=C/[C@@H]3O[C@H]32)O[C@@H](C)[C@@H](O)[C@@H]1OC ZINC000255260142 KF Annotated Mild C[C@H]([C@H](O)C[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255260165 KF Annotated Anodyne CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4[C@@H](O)C[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255260184 KF Annotated Anodyne CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@H]4[C@@H](O)C[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255260185 KF Annotated Anodyne C=C1[C@@H]2O[C@]3([C@@H](OC(C)=O)[C@H]4C(=C)CC[C@H](OC(C)=O)[C@]4(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl ZINC000255260199 KF Annotated Reactive C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3O[C@]4([C@@H](C)C(=O)O[C@H]4[C@@H](Cl)C3=C)[C@H](OC(C)=O)[C@@H]12 ZINC000255260200 KF Annotated Reactive C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@@H](OC(C)=O)[C@@]13O[C@H](C(=C)[C@H](Cl)[C@@H]1OC(=O)[C@H]3C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000255260201 KF Annotated Reactive C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC=C(C(=O)OC)[C@H]1C[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)OC)N1C ZINC000255260202 KF Annotated Mild C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@H]1[C@@H](I)[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(CO2)[C@@H]1[C@@H]3OC(C)=O ZINC000255260211 KF Annotated Reactive C=C1C[C@@H]2O[C@@H]([C@H]3[C@H](C(C)C)[C@@H](OC(=O)CCC)[C@H](OC(C)=O)[C@](C)(O)[C@@H]23)[C@@](C)(OC(=O)CCC)[C@@H](O)C[C@H]1O ZINC000255260238 KF Annotated Mild O=C1C=C2C([C@@H]3CC4=C([C@H]5CC6=CC(=O)O[C@@]67C[C@@H]5N5CCC[C@@H]57)C(=O)O[C@@]45C[C@@H]3N3CCC[C@@H]35)=C[C@@H]3C[C@@]2(O1)[C@H]1CCCN31 ZINC000255260288 KF Annotated Anodyne CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@H](C)C[C@@H](C)C(=O)/C=C/[C@H]2O[C@@H]2[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC ZINC000255260343 KF Annotated Mild CC[C@@H]1OC(=O)/C=C/[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](C)C[C@@H](C)C(=O)/C=C/[C@H]2O[C@@H]2[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000255260344 KF Annotated Mild CC1=C[C@H]2O[C@@H]3C[C@@H]4OC(=O)CC/C=C/[C@H]([C@@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000255260430 KF Annotated Anodyne COC(=O)C1=C2[C@]3(OC(C)=O)C[C@H]4C[C@H]5[C@@H]3CC[C@@H](C)N5[C@@]24[C@H]2CCC[C@@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000255260476 KF Annotated Anodyne C[C@H]1[C@H]2[C@@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@]23C(=O)O[C@@]1(C)[C@@H]1O[C@@H]13 ZINC000255260597 KF Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C=CC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000255260626 KF Annotated Mild CC[C@]1(O)C[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]3C[C@@H](O)[C@H](O[C@@H]4C=CC(=O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000255260627 KF Annotated Mild C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2 ZINC000255260652 KF Annotated Bother C[C@@H]1CC(=O)O[C@H]2C[C@@]3(C)[C@@H]4C[C@H](O)[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000255260689 KF Annotated Anodyne C=C1C(=O)O[C@@H]2[C@@H]3[C@]4(C=C[C@]3(C)[C@]3(C4)C(=O)O[C@@H]4[C@H]5C(C)=CC[C@H]5[C@](C)(O)C[C@H](OC(C)=O)[C@H]43)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]12 ZINC000255260733 KF Annotated Mild C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255260758 KF Annotated Anodyne CCC(=O)O[C@H]1[C@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)OC[C@]4(C(=O)[C@H](OC(=O)C(C)C)[C@@H]5C[C@](C)(OC(C)=O)[C@@H]5[C@H]43)[C@H](OC(C)=O)[C@@H]12 ZINC000255260802 KF Annotated Anodyne CCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@@]3(C)O[C@]23[C@@H](OC(C)=O)[C@@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H]1O[C@@]21C ZINC000255260825 KF Annotated Anodyne CCCC(=O)O[C@H]1CC/C(C)=C\[C@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@@H]1O[C@@]12C ZINC000255260826 KF Annotated Anodyne C/C(=C\CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255260843 KF Annotated Anodyne C/C(=C\CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000255260844 KF Annotated Anodyne CCC(=O)O[C@H]1[C@@H](C)C[C@]2(O)C(=O)[C@@](C)(OC(C)=O)[C@@H]3[C@@H]4[C@H](C[C@@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(=O)C(C)C)[C@@H]12)C4(C)C ZINC000255260874 KF Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]74)[C@H](O)C[C@]65C)[C@]3(C)CO)[C@@H]2O)O[C@H](CO)[C@H]1O ZINC000255260878 KF Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]74)[C@@H](O)C[C@]65C)[C@]3(C)CO)[C@@H]2O)O[C@H](CO)[C@H]1O ZINC000255260879 KF Annotated Anodyne CCC(=O)O[C@H]1CC(=O)O[C@H](C)C[C@@H]2O[C@@H]2/C=C/[C@H](O)[C@@H](C)C[C@H](CC=O)[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@@H](C)O3)[C@@H](C)O2)[C@H]1OC ZINC000255260897 KF Annotated Mild C[C@@H]1O[C@@H](O[C@]23C(=O)C[C@@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3ccc([C@@H]4C[C@@H](O[C@H]5CC[C@H](O[C@@H]6CC[C@@H](OC(=O)CC(=O)O)[C@@H](C)O6)[C@H](C)O5)[C@H](O)[C@H](C)O4)c(O)c3C2=O)CC[C@@H]1O ZINC000255260965 KF Annotated Mild CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@]5(C)C[C@H](O)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@]5(C)CC[C@]43C)C2(C)C)[C@@H]1O ZINC000255260973 KF Annotated Anodyne CC[C@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000255261001 KF Annotated Anodyne CC[C@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000255261002 KF Annotated Anodyne CC[C@@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@](C)([C@H]3C[C@H]4C=CO[C@@H]4O3)[C@@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000255261003 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@H](C)OC(C)=O)[C@@]12C ZINC000255261010 KF Annotated Anodyne CC(=O)OC[C@]12[C@@H](O)C[C@@H](O)C(C)(C)[C@@H]1C[C@H]1O[C@@]34[C@H](O)C[C@@H](c5ccoc5)[C@]3(C)CC(=O)[C@H]2[C@@]14C ZINC000255261047 KF Annotated Anodyne CC(=O)OC[C@]12[C@@H]3C(=O)C[C@]4(C)[C@@H](c5ccoc5)C[C@H](O)[C@@]45O[C@@H](C[C@@H]1C(C)(C)[C@@H](O)C[C@H]2O)[C@@]35C ZINC000255261048 KF Annotated Anodyne CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000255261270 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O[C@H]5C[C@H](OC)[C@H](O[C@H]6C[C@@H](OC)[C@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](OC)[C@H]7O)[C@@H](C)O6)[C@@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000255261274 KF Annotated Anodyne CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000255261289 KF Annotated Anodyne CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)C[C@]12C ZINC000255261290 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)[C@@H](O)[C@]34O[C@H](C[C@@H](C)[C@@H]3[C@@]12C)[C@H](C(C)(C)O)O4 ZINC000255261348 KF Annotated Anodyne C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)C3=C(O)CCNC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000255261399 KF Annotated Mild C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)C3=C(O)CCNC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000255261400 KF Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)C3=C(O)CCNC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000255261401 KF Annotated Mild C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)C3=C(O)CCNC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000255261402 KF Annotated Mild C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)C3=C(O)CCNC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000255261403 KF Annotated Mild C/C=C\C=C\[C@@H]1O[C@@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)C3=C(O)CCNC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000255261404 KF Annotated Mild C/C=C(/C)C(=O)O[C@@H]1[C@@H](C)[C@@H](C)[C@@H](OC(=O)CC)[C@@H]2[CH][C@@H]3OCO[C@@H]3[C@H](O)[C@H]2[C@H]2[C@@H]1[CH][C@H](OC)[C@H](OC)[C@@H]2OC ZINC000255261414 KF Annotated Anodyne CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O[C@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C ZINC000255261427 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)CC(=O)[C@H]([C@H](C)CC(=O)CO)[C@@]12C ZINC000255261437 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@@H]3[C@]2(C)CC(=O)[C@H]([C@H](C)CC(=O)CO)[C@@]12C ZINC000255261438 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](O)[C@]4(C)[C@](O)(C(C)=O)CC[C@@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1 ZINC000255261456 KF Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@@H]1O[C@@H]1CCC ZINC000255261501 KF Annotated Mild CC(=O)O[C@H]1[C@H]2[C@]3(C)CC[C@](C(C)(C)O)(OC[C@@]24CC[C@]25C[C@]26CC[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]6CC[C@@H]5[C@@]4(C)[C@H]1O)O3 ZINC000255261530 KF Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@H]2[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1 ZINC000255261714 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](OC[C@@]2(C)CCC[C@@]3(C)[C@H]2CC[C@]2(C)[C@@H]3CC[C@@H]3[C@]45CC[C@H](C(C)(C)OC4=O)[C@]5(O)CC[C@]32C)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000255261732 KF Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)[C@H](O)/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C(C)=C(NC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O ZINC000255261758 KF Annotated Mild Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 ZINC000255261759 KF Annotated Clean CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C ZINC000255261800 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@H]([C@H](C)[C@H]2C[C@]3(C)O[C@]3(C)[C@H](O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@H]12 ZINC000255261859 KF Annotated Mild CC(=O)O[C@H]1C[C@H]([C@H](C)[C@H]2C[C@]3(C)O[C@]3(C)[C@H](O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@H]12 ZINC000255261860 KF Annotated Mild CC(=O)O[C@H]1C[C@H]([C@H](C)[C@H]2C[C@]3(C)O[C@]3(C)[C@@H](O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@H]12 ZINC000255261861 KF Annotated Mild CC(C)=CC/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255261898 KF Annotated Anodyne C[C@@H](CC(=O)C[C@](C)(O)C1=CC(=O)[C@]2(C)[C@]1(C)[C@@H](O)C=C1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132)C(=O)O ZINC000255261911 KF Annotated Mild CC(C)(C=O)CC[C@@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C=C[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1 ZINC000255262109 KF Annotated Mild CC(=O)OCC(=O)O[C@H]1[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H](C)C[C@@]2(O)[C@@H](OC(C)=O)[C@@]2(C)C[C@]1(OC(C)=O)C[C@@H]1C(=O)C(C)(C)[C@H](OC(C)=O)[C@H]12 ZINC000255262146 KF Annotated Anodyne CC(=O)O[C@@H]([C@@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)OC(C)=O)C(C)(C)O ZINC000255262213 KF Annotated Anodyne C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255262226 KF Annotated Anodyne C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]3(C)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C(=O)[C@@]1(C)O)C(C)(C)[C@H](O)[C@H](O)[C@@H]3OC(=O)c1ccccc1 ZINC000255262318 KF Annotated Mild COCC(=O)[C@]1(O)CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O[C@H]5C[C@H](OC)[C@H](O)[C@@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000255262347 KF Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2C)[C@H]1O ZINC000255262375 KF Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CC[C@@H](O[C@@]3(C)CC(=O)[C@@]4(O)C5=C(C=C[C@@]4(O)C3)C(=O)c3c(ccc([C@@H]4C[C@@H]6O[C@H]7C[C@@H](O)[C@H](C)O[C@H]7O[C@H]6[C@H](C)O4)c3O)C5=O)O[C@H]2C)C=CC1=O ZINC000255262417 KF Annotated Mild C[C@@H]1O[C@H](O[C@@H]2CC[C@@H](O[C@@]3(C)CC(=O)[C@]4(O)C5=C(C=C[C@]4(O)C3)C(=O)c3c(ccc([C@@H]4C[C@@H]6O[C@H]7C[C@@H](O)[C@H](C)O[C@H]7O[C@H]6[C@H](C)O4)c3O)C5=O)O[C@H]2C)C=CC1=O ZINC000255262418 KF Annotated Mild C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@](C)(O)O1)[C@]1(O)CC[C@]2(O)[C@@H]3C[C@@H](O)C4=CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C ZINC000255262518 KF Annotated Mild COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=C[C@@H](O)OC4=O)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(=O)C=C(C)C)[C@@]1(C)[C@@H]23 ZINC000255262544 KF Annotated Anodyne CC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1C[C@@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@@](C)(O)C[C@@](O)(CCl)[C@@H]2O)O[C@@H]1C ZINC000255262807 KF Annotated Reactive CO[C@@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](OC(C)=O)[C@@H]4[C@H](C)[C@H]4CC(C)=C(CO)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000255263277 KF Annotated Anodyne CO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C[C@H]4CC[C@@H]5C(=C(O)C(=O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CCC[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O ZINC000255263426 KF Annotated Mild CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@](C)(OC(=O)c1ccoc1)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000255263458 KF Annotated Anodyne CC(=O)O[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1CC/C(C)=C/C[C@@H](O)/C=C(/C)C(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O ZINC000255263582 KF Annotated Mild CC(=O)O[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1CC/C(C)=C\C[C@@H](O)/C=C(/C)C(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O ZINC000255263583 KF Annotated Mild CC(=O)O[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1CC/C(C)=C\C[C@@H](O)/C=C(\C)C(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O ZINC000255263584 KF Annotated Mild CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](C[C@H](O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000255263593 KF Annotated Mild CC(=O)O[C@@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C ZINC000255263869 KF Annotated Anodyne CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C ZINC000255263871 KF Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccc(O)cc1 ZINC000255263928 KF Annotated Mild CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@@]23CO[C@H](OC(=O)C(C)C)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)C[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 ZINC000255263978 KF Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@@]23CO[C@@H](OC(=O)C(C)C)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)C[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 ZINC000255263979 KF Annotated Anodyne CCCCCC(=O)O[C@H]1[C@H]2[CH][C@@H](O)[C@H](OC)[C@H](OC)[C@@H]2[C@@H]2[C@H](O)[C@H](OC)[C@@H](OC)[CH][C@H]2[C@H](OC(=O)c2ccccc2)[C@@](C)(O)[C@H]1C ZINC000255264018 KF Annotated Anodyne CC(=O)O[C@@H]1CC[C@@]2(C=O)[C@@H]3CC[C@]4(C)[C@H](c5ccc(=O)oc5)[C@@H](OC(C)=O)[C@@H]5O[C@@]54[C@@H]3CC[C@]2(O)C1 ZINC000255264051 KF Annotated Mild CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@]2(C)C[C@H](C=C(C)C)O[C@]34C[C@]5(CO3)[C@H](CC[C@@H]3[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@]35C)[C@@H]24)O[C@H](C)[C@H]1O ZINC000255264065 KF Annotated Anodyne C[C@@H]1C[C@H]([C@@H](O)C(C)(C)O)OC(=O)[C@H]1[C@@]1(C)CC[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]1(C)C=O ZINC000255264156 KF Annotated Mild CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]56C[C@@]46C[C@H](O)[C@@]23C)O1 ZINC000255264197 KF Annotated Anodyne CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46C[C@H](O)[C@]23C)O1 ZINC000255264198 KF Annotated Anodyne CC(C)(O)[C@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]23C)O1 ZINC000255264199 KF Annotated Anodyne C=C1C[C@](O)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCCCC/C=C/C=C/C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000255264238 KF Annotated Mild C=C1[C@@H](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23[C@@H](OC(C)=O)/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000255264289 KF Annotated Mild CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@@]5(O)[C@@H](OC(=O)c6ccc(OC)c(OC)c6)CC[C@@]3(C)[C@@H]5C[C@@H](O)[C@H]4[C@@]21O ZINC000255264308 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@@](O)(C(C)=O)[C@@]12C ZINC000255264314 KF Annotated Anodyne CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)[C@H]1OC1(C)C ZINC000255264366 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1OC[C@]23[C@@H](O)C[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](O)[C@]2(C)[C@H]1C(=O)C[C@H]2c1ccoc1 ZINC000255264506 KF Annotated Anodyne C/C=C(\C)[C@@H](OC(C)=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)C[C@H](O)[C@]4(C)[C@H]3[C@@H]2O)[C@]1(O)CC(C)=O ZINC000255264530 KF Annotated Mild C[C@H](O)[C@H](C)CC[C@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C=C[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@]2(C)CC1 ZINC000255264579 KF Annotated Anodyne CC(C)/C(=C/CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000255264585 KF Annotated Anodyne CC1=CC(=O)[C@@H]2c3cc4ccc([C@H]5C[C@@H](O)[C@H](O[C@H]6C[C@@H](O[C@H]7CC[C@H](O)[C@H](C)O7)[C@H](O)[C@@H](C)O6)[C@@H](C)O5)c(O)c4c(O)c3C(=O)C[C@]2(O)C1 ZINC000255264590 KF Annotated Mild COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(C)=C5C[C@H]5[C@](O)(COC(=O)/C(C)=C/C(=O)O)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 ZINC000255264612 KF Annotated Mild C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3[C@H](O)C=C3[C@H]5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000255264616 KF Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@]23CO[C@@H](OC(=O)C(C)C)[C@@](C)([C@H]1OC(C)=O)[C@@H]2C[C@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](c3ccoc3)C[C@@H]3O[C@@]321 ZINC000255264803 KF Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]23CO[C@@H](OC(=O)C(C)C)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 ZINC000255264804 KF Annotated Anodyne C/C(=C\C=C\[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)N[C@@H]1C(=O)O[C@H](C)[C@@H]1C ZINC000255265124 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4CC5=CC[C@@H]6[C@H](CC[C@@]78CO[C@@]9(C)OC[C@@H](O[C@]67O)[C@H]98)[C@@]5(C)C[C@H]4O)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255265249 KF Annotated Anodyne C=C1[C@@H]([C@@](C)([C@H](CC(=O)O)OC(C)=O)[C@H]2CC(=O)O[C@]2(C)CO)[C@H]2O[C@@]13[C@H](O)[C@H](OC(=O)[C@H](C)CC)[C@@H](c1ccoc1)[C@]3(C)[C@H]2OC(=O)[C@H](O)C(C)C ZINC000255265982 KF Annotated Mild CC/C=C(\C)[C@@H](O)[C@@H](C)[C@H](C[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255266213 KF Annotated Anodyne C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)OC(=O)[C@H]1[C@@]1(C)CC[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]1(C)C=O ZINC000255267012 KF Annotated Mild C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)OC(=O)[C@H]1[C@@]1(C)CC[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]1(C)C=O ZINC000255267017 KF Annotated Mild CC(=O)OC1=C2C(C)(C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]2(C)C1=O ZINC000255267840 KF Annotated Mild C=C(CO)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]43C)[C@@H]12 ZINC000255268791 KF Annotated Mild CC[C@]1(O)C[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]3C[C@@H](O)[C@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000255268903 KF Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000255268907 KF Annotated Clean C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C[C@@H]4O[C@]45[C@@H](CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C5(C)C)[C@]3(C)[C@H](O)C[C@]12C ZINC000255269282 KF Annotated Anodyne C=C1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H](OC(C)=O)[C@@]13O[C@H](C(=C)[C@H](Cl)[C@@H]1OC(=O)[C@@H]3C)[C@@H](I)[C@@H]2OC(C)=O ZINC000255269359 KF Annotated Reactive CO[C@@H]1/C=C(\C)C[C@H](/C=C/C#C[C@H]2C[C@@H]2Cl)OC(=O)[C@@H](C)[C@]2(O)C[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@](C)(O)[C@H]4OC)[C@@](C)(O)[C@H]3OC)[C@@H](C)[C@@H](O2)[C@@H]1C ZINC000255269369 KF Annotated Reactive CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255269564 KF Annotated Anodyne C[C@H]1C[C@@]2(C[C@](C)(O)C3=C[C@@H](O)[C@@]4(C)C5=C(C(=O)[C@H](O2)[C@]34C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC5=O)OC1=O ZINC000255269594 KF Annotated Mild CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 ZINC000255270253 KF Annotated Anodyne CC(C)=C[C@H]1C[C@](C)(O)[C@H]2[C@@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 ZINC000255270256 KF Annotated Anodyne Cc1c[nH]c(C)c1C(=O)O[C@@H](C)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@]4(O)CC[C@@]1(C)[C@H](CC=C23)[C@H]4O ZINC000255270312 KF Annotated Anodyne 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CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@H]1OC(C)=O ZINC000255270592 KF Annotated Anodyne CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)[C@H](O)C[C@@]3(C)[C@H]5C[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]4C2(C)C)[C@@H]1OC(C)=O ZINC000255270593 KF Annotated Anodyne CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@H]1OC(C)=O ZINC000255270594 KF Annotated Anodyne CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]4C2(C)C)[C@@H]1OC(C)=O ZINC000255270595 KF Annotated Anodyne CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H]4C2(C)C)[C@@H]1OC(C)=O ZINC000255270596 KF Annotated Anodyne CC1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H](C[C@H](O)[C@H]3[C@]23CO[C@@H](O)[C@H]13)C1=C4O[C@]2(CC1)C(=O)[C@]13C[C@H]2C[C@H](O)[C@H]1[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@H]2OC3=O ZINC000255270650 KF Annotated Anodyne CC1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H](C[C@H](O)[C@H]3[C@]23CO[C@@H](O)[C@H]13)[C@@]1(CCC2=C(O1)[C@]13C[C@H]2C[C@H](O)[C@H]1[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O)C4=O ZINC000255270653 KF Annotated Anodyne CC(=O)O[C@H]1C=CC(=O)[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)([C@@H]3C[C@@]4(C)C(=O)O[C@@H]3C[C@@]4(C)O)CC[C@@]12O ZINC000255270663 KF Annotated Mild CC(=O)O[C@H]1C=CC(=O)[C@@]2(C)C1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@](O)([C@@H]3C[C@@]4(C)C(=O)O[C@@H]3C[C@]4(C)O)CC[C@@]12O ZINC000255270665 KF Annotated Mild CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@H]3[C@H](O)C[C@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@@H]5CC[C@@]6(C)C(=CC[C@@]7(O)[C@@H]6C[C@@H](O)[C@]6(C)[C@@H](C(C)=O)CC[C@]67O)C5)C[C@H]4OC)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255270887 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 ZINC000255270890 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](O)[C@]3(C)[C@H](C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 ZINC000255270891 KF Annotated Anodyne CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC(C)=O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255270915 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)[C@H](C)CC)[C@@H]([C@]2(C)CO2)C[C@@H](OC(C)=O)[C@](C)(O)[C@@H](OC(=O)/C(C)=C\C)[C@@H](O)[C@@H]2O[C@@]21C ZINC000255270921 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)[C@H](C)CC)[C@@H]([C@]2(C)CO2)C[C@H](OC(C)=O)[C@](C)(O)[C@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]2O[C@]12C ZINC000255270922 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)[C@H](C)CC)[C@@H]([C@@]2(C)CO2)C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)[C@@H](O)[C@H]2O[C@]12C ZINC000255270923 KF Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](CO)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H]1C)C3=O ZINC000255270930 KF Annotated Mild CC(C)(CO)CC[C@@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C=C[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1 ZINC000255270953 KF Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]3O[C@@H]3[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2CC[C@H]([C@H](C)[C@H]3C[C@@](C)(O)[C@@H](C)C(=O)O3)[C@@]12C ZINC000255271087 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)[C@H](c6ccoc6C)CC[C@@H]5[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1 ZINC000255271188 KF Annotated Anodyne CO[C@@H]1C[C@@H](O[C@H]2[C@H](C)O[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)[C@@H](c6ccoc6C)CC[C@@H]5[C@@]4(C)C[C@H]3O)C[C@H]2OC)O[C@@H](C)[C@@H]1O[C@H]1C[C@@H](OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1 ZINC000255271189 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)[C@@H](c6ccoc6C)CC[C@@H]5[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1 ZINC000255271190 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2CC3=CC[C@H]4C(=O)[C@@H](c5ccoc5C)CC[C@@H]4[C@@]3(C)C[C@H]2O)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O[C@H]2C[C@H](OC)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@H](C)O1 ZINC000255271191 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)[C@@H](c6ccoc6C)CC[C@@H]5[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1 ZINC000255271192 KF Annotated Anodyne C=C(C)[C@H](O)CC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)[C@H](O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255271233 KF Annotated Mild CC[C@@H](C)C(=O)O[C@@H]1[C@@H](O)C[C@@H]2[C@](COC(C)=O)([C@H](OC(C)=O)C[C@H](C)[C@@]2(C)[C@@H]2C[C@@H]3C[C@H](OC)O[C@@H]3O2)[C@@]12CO2 ZINC000255271247 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@H](OC)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000255271248 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@H](OC)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000255271249 KF Annotated Anodyne in-vitro COC(=O)[C@H]1c2cc3c(c(O)c2[C@H](O[C@H]2C[C@H](N(C)C)[C@@H](O[C@H]4C[C@@H](O)[C@H](O[C@H]5CCC(=O)[C@H](C)O5)[C@H](C)O4)[C@H](C)O2)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000255271306 KF Annotated Clean CC1=C2NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)/C=C(\C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O ZINC000255271503 KF Annotated Mild CC[C@H](C)CC/C=C/C=C(\C)[C@H](O)C/C=C/C=C/C(=O)O[C@H]1[C@H](O[C@H]2O[C@@H](COC(=O)/C=C/C=C/C=C/[C@H](O)CC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@]2(OCc3cc(O)cc(O)c32)[C@@H]1O ZINC000255271551 KF Annotated Anodyne CC[C@H](C)CC/C=C/C=C(\C)[C@H](O)C/C=C/C=C/C(=O)O[C@H]1[C@H](O[C@H]2O[C@@H](COC(=O)/C=C/C=C\C=C\[C@H](O)CC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@]2(OCc3cc(O)cc(O)c32)[C@@H]1O ZINC000255271552 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@@]5(O)[C@@H](OC(=O)/C(C)=C/C)CC[C@@]3(C)[C@@H]5C[C@@H](OC(C)=O)[C@H]4[C@@]21O ZINC000255271599 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@H]4[C@@]5(O)[C@@H](C[C@@]42O[C@]13O)[C@@H]1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)[C@H]1[C@@H](O)[C@@H]5OC(=O)/C(C)=C\C ZINC000255271600 KF Annotated Anodyne CO[C@H]1[C@@H](O[C@H]2O[C@@H](C)[C@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)C[C@H]1C(C)=O ZINC000255271617 KF Annotated Mild C=C(C(=O)O[C@H]1C(=C)[C@H](O)[C@H]2[C@@H](OC(=O)/C(C)=C\C)[C@@H](C)C[C@]2(OC(C)=O)C(=O)[C@](C)(O)/C=C/C(C)(C)[C@H](OC(C)=O)[C@@H]1OC(C)=O)[C@H](C)OO 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CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@@]2(O)CC[C@@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](OS(=O)(=O)O)CC(=O)[C@@]5(C)[C@@H]4CC[C@@]32C)C1 ZINC000255271858 KF Annotated Anodyne CC(C)=C/C=C/C(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@H]3CC[C@]2(C)[C@@]12COC(=O)C2 ZINC000255271913 KF Annotated Mild CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@@]4(O[C@@H]4C(C)(C)O)[C@H](O)[C@@H](C)[C@@H]3[C@@]12C ZINC000255271981 KF Annotated Anodyne CC1=C[C@@H]([C@H](O)[C@H](C)[C@H]2CC[C@@]3(O)[C@@H]4CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@@]4(O)CC[C@]23C)OC1=O ZINC000255272066 KF Annotated Anodyne CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@H]3O[C@@H](C)[C@H](O[C@H]4O[C@@H](C)[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H]4O)[C@@H](OC(=O)C(C)C)[C@@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O1)[C@H](O)[C@H]3O)[C@@H]2O ZINC000255272182 KF Annotated Anodyne CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]4O)[C@@H](OC(=O)C(C)C)[C@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O1)[C@H](O)[C@@H]3O)[C@@H]2O ZINC000255272183 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C ZINC000255272251 KF Annotated Anodyne CCCC(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)[C@@H]2[CH][C@H](OC)[C@H](OC)[C@H](OC)[C@H]2[C@@H]2[C@@H](OC)[C@H]3OCO[C@H]3[CH][C@@H]12 ZINC000255272303 KF Annotated Anodyne CO[C@@H](/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C)[C@H]1OC1(C)C ZINC000255272325 KF Annotated Anodyne C=C(C(=O)O[C@H]1[C@@H](C)C[C@]2(O)C(=O)[C@](C)(O)/C=C/C(C)(C)[C@H](OC(=O)c3cccnc3)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)C(=C)[C@H](O)[C@@H]12)[C@H](C)OO ZINC000255272454 KF Annotated Reactive CCO[C@]12C[C@H](OC)[C@@]3(O)C[C@H]([C@@H]1[C@H]3OC(=O)c1ccc(OC)cc1)[C@@]13[C@@H](OC)C=C[C@@]4(COC)CN(CC)[C@@H]1[C@@H]2[C@H](OC)[C@H]43 ZINC000255272461 KF Annotated Anodyne C[C@H](O)[C@H](C)CC[C@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C=C[C@@H]3[C@@]4(C)CC[C@H](O)[C@@](C)(CO)[C@H]4CC[C@]3(C)[C@]2(C)CC1 ZINC000255272517 KF Annotated Anodyne CC(=O)O[C@@H]1/C=C/[C@@H](C)C[C@H](C)C[C@H](O)[C@H](O)C2=C[C@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]213 ZINC000255272546 KF Annotated Anodyne CC[C@@H]1OC(=O)[C@@H](CC)[C@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)[C@H](C(=O)O)[C@@H](O)/C=C/C=C/C=C/C=C/C=C/[C@H]1C ZINC000255272595 KF Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(C[C@H](O)C(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000255272600 KF Annotated Anodyne CO[C@@H]1C[C@H](O[C@@H]2CC3=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]4[C@@]3(C)C[C@H]2O)[C@H]56)O[C@H](C)[C@H]1O ZINC000255272627 KF Annotated Anodyne CO[C@@H]1C[C@H](O[C@@H]2CC3=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]4[C@@]3(C)C[C@H]2O)[C@H]56)O[C@H](C)[C@H]1O ZINC000255272628 KF Annotated Anodyne CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H](O)[C@H](O[C@@H](C)[C@H]2O[C@H]2O[C@@H](C)[C@H](O[C@H]3O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2OC(=O)C(C)C)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@H]2O1 ZINC000255272644 KF Annotated Anodyne CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]4O)[C@@H](O)[C@H]3OC(=O)C(C)C)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3O1)[C@@H]2O ZINC000255272645 KF Annotated Anodyne CC(C)(/C=C/C[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C)OO ZINC000255272671 KF Annotated Reactive CC(C)(/C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C)OO ZINC000255272672 KF Annotated Reactive CC[C@]12/C=C/C(C)=C/[C@@](C)(O)CC[C@@H](OC)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@@H]3OC(=CC3=O)CC(=O)O[C@@H](C1)[C@H](C)C(=O)O2 ZINC000255272692 KF Annotated Mild C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@@H]3O[C@H](c4ccc(O)cc4)O[C@@H]([C@H](O)C4=C(C)[C@@H](O)C[C@]41C(C)(C)O)[C@]32C ZINC000255272704 KF Annotated Anodyne C[C@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@H](C)C(=O)NCCS(=O)(=O)O ZINC000255272706 KF Annotated Anodyne CCC(=O)O[C@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](C)[C@H](C)C[C@H](CC=O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]2O)[C@@H]1OC ZINC000255272890 KF Annotated Mild C/C(=C/CC(=O)C(C)C)[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)C[C@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000255272906 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1C[C@H](O)[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@@H]12 ZINC000255272991 KF Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)C(C)(C)[C@H]2O[C@](O)([C@H](C)C2=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000255273156 KF Annotated Mild CCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2[C@H](CO)O[C@H](c3c(O)cc(O)cc3CO)[C@@H](O)[C@@H]2OC(=O)/C=C/C=C/C[C@H](O)[C@H](C)CCC/C=C/[C@H](C)CC)[C@@H](O)[C@H](O)[C@H]1O ZINC000255273209 KF Annotated Anodyne CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CCC4=C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1 ZINC000255273267 KF Annotated Anodyne CO[C@H]1C[C@H]2C[C@@H]([C@]3(C)[C@@H]4CC[C@H](OC(C)=O)[C@]5(CO5)[C@]4(COC(C)=O)[C@@H](OC(C)=O)C[C@H]3C)O[C@H]2O1 ZINC000255273312 KF Annotated Anodyne CO[C@H]1C[C@@H]2C[C@@H]([C@@]3(C)[C@H](C)C[C@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H]3CC[C@H](OC(C)=O)[C@]43CO3)O[C@H]2O1 ZINC000255273313 KF Annotated Anodyne CC[C@@]1(O)CN2CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@]45CCN4CC=C[C@](CC)([C@H]45)[C@@H](C(=O)OC)[C@]3(O)C(=O)OC)C[C@](O)(C2)C1 ZINC000255273366 KF Annotated Anodyne CC(C)[C@](O)(CC[C@@H](C(=O)O)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@@]21C)[C@@H](C)O ZINC000255273429 KF Annotated Anodyne CC1=CC(=O)[C@@H](O)[C@](O)([C@@H](CC2=C(O)C(=O)c3ccc([C@H]4CC[C@H](O[C@H]5CC[C@H](O)[C@H](C)O5)[C@H](C)O4)c(O)c3C2=O)O[C@H]2CC[C@H](N)[C@H](C)O2)C1 ZINC000255273460 KF Annotated Mild CC(=O)[C@](O)(C(C)C)[C@H]1OC(=O)[C@@H]2[C@H]1O[C@H]1C=C3C4=C([C@@H](O)C[C@]3(C)[C@@H]21)[C@@]1(C)CC[C@H](O)C[C@@H]1CC4 ZINC000255273622 KF Annotated 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CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@@]4(C)C(=O)CC[C@@H]4C(C)=O)C(=O)C=C[C@@]3(O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)O1 ZINC000255278249 KF Annotated Mild CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@@H](C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@]4(C)C(=O)CC[C@@H]4C(C)=O)C(=O)C=C[C@]3(O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1 ZINC000255278250 KF Annotated Mild C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3C[C@H](O)[C@@H]4C(C)(C)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255278315 KF Annotated Anodyne C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255278317 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3[C@H](C)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)[C@H]3C(=O)[C@H](OC(C)=O)[C@H](C)[C@H]1[C@]23COC(C)=O ZINC000255278578 KF Annotated Anodyne CO[C@H]1[C@H](OC)CO[C@@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@H](O)C[C@@]4(O)[C@@H]5[C@@H](O)C[C@H]([C@H](C)/C=C/[C@@H](C)[C@H](C)CO)[C@@]5(C)CC[C@H]34)[C@H]2O)[C@@H]1OC ZINC000255280132 KF Annotated Anodyne CCCCO[C@@H]1O[C@H](C=C(C)C)C[C@]1(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255280135 KF Annotated Anodyne CCCCO[C@H]1O[C@H](C=C(C)C)C[C@@]1(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255280137 KF Annotated Anodyne CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2OC[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](OC)[C@H]1O ZINC000255280313 KF Annotated Anodyne C[C@@H](C[C@H](O)[C@H]1OC1(C)C)[C@H]1C(=O)[C@H](O)[C@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H](O[C@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@@]12C ZINC000255280347 KF Annotated Anodyne C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](OC[C@@H](O)[C@H](O)[C@@H](O)C=O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 ZINC000255280349 KF Annotated Mild CC(C)=C[C@H](C[C@@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000255280351 KF Annotated Anodyne CO[C@@H]1C=C2[C@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255280494 KF Annotated Anodyne CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)/C=C(C)/C=C/C(=O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000255280539 KF Annotated Mild CC[C@H](C)CC/C=C/C=C(\C)[C@H](O)C/C=C/C=C/C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@]2(OCc3cc(O)cc(O)c32)[C@@H]1O ZINC000255280633 KF Annotated Anodyne COC(=O)[C@]12[C@H](O)[C@]3(C)O[C@](C)(C=C4[C@]56CC[C@H](OC(C)=O)C(C)(C)[C@H]5[C@H](C[C@@]41C)OC6=O)[C@@]2(C)[C@H]3OC(C)=O ZINC000255280707 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000255280960 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1[C@@H](O)C[C@@H]2[C@@](C)([C@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000255280963 KF Annotated Anodyne C[C@H]1CC(=O)[C@@]2(O)c3c(c(O)c4c5c(c(-c6ccc(O)cc6)c(=O)oc35)C=C([C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)C4=O)C=C[C@@]2(O[C@@H]2C[C@@H](N(C)C)[C@@H](O[C@@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)[C@@H](C)O2)C1 ZINC000255281273 KF Annotated Mild CC1(C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@@H]2O)[C@H]3C1 ZINC000255281318 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1OC[C@@]23[C@H]4C(=O)C[C@@]5(C)[C@H](c6ccoc6)CC(=O)[C@H]5[C@]4(C)[C@H](O)C[C@H]2[C@]1(C)[C@H](OC(C)=O)[C@H](O)[C@@H]3O ZINC000255281358 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1OC[C@]23[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)C[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@H]21 ZINC000255281359 KF Annotated Anodyne CCCC(=O)O[C@@H]1C[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OC)C[C@@H](C[C@@H](C)/C=C/C=C\C[C@H]3O[C@H](C[C@H]3C)[C@H](O)C[C@@H]3C[C@]1(O)C(=O)O3)O2 ZINC000255281474 KF Annotated Anodyne C[C@@H]1CC(=O)O[C@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46[C@@H](O)C[C@]3(C)[C@H]21 ZINC000255281482 KF Annotated Anodyne CO[C@H]1C[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC(=O)/C(=C\C[C@@H]65)[C@H]78)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@H]1O ZINC000255281742 KF Annotated Anodyne CO[C@@H]1C[C@H](O[C@@H]2[C@@H](O)C[C@H](O[C@H]3[C@H](O)C[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@@]8(C)OC(=O)C(=CC[C@H]65)[C@@H]78)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@H]1O ZINC000255281743 KF Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC(=O)/C(=C\C[C@@H]65)[C@H]78)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@H]1O ZINC000255281744 KF Annotated Anodyne CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C ZINC000255281750 KF Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@]4(C)[C@](O)([C@@H](C)O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255281793 KF Annotated Anodyne C=CC(C)(C)CC/C=C(\C)C(=O)O[C@H]1[C@H](O[C@@](C)(C=C)CC/C=C(\C)C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@@](C)(C=C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000255281831 KF Annotated Mild CC(=O)O[C@H]1C[C@@]23C[C@@]24CC[C@H](O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@H]4CC=C3[C@@]2(C)C[C@H]3O[C@@]4(C[C@@H](C)[C@@H]3[C@]12C)O[C@@H](O)[C@@]1(C)O[C@@H]41 ZINC000255281880 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@@H](O)[C@@]1(C)O[C@H]14 ZINC000255281881 KF Annotated Anodyne CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@@H]3[C@@H](CC[C@@H]4C[C@@H](ONC(=N)NCC[C@H](C(=O)CCC=O)[C@H](N)C=O)CC[C@@]43C)[C@]23O[C@H]13 ZINC000255281912 KF Annotated Mild CC(C)/C(=C\CO)CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2C3=CC(=O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@@]21C ZINC000255281924 KF Annotated Mild CCCC(=O)O[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@]1(C)O ZINC000255281951 KF Annotated Mild CCCC(=O)O[C@H]1[C@@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@H]3[C@@H](OC)[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C/C=C/C=C/[C@@H](O)[C@@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000255281952 KF Annotated Mild CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](OC)([C@H]5[C@H]6OC(C)=O)[C@@H]([C@H](OC(C)=O)[C@@H]32)[C@@H]14 ZINC000255282356 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2C[C@]3(C[C@@H](O)[C@H]4C(C)(C)[C@H](OC(C)=O)C[C@@H](O)[C@]4(C)[C@@H]13)C(=O)[C@@]2(O)CC[C@]1(O)C(=O)[C@]23C[C@@H](O)[C@H]4C(C)(C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]4(C)[C@H]2[C@H](O)C[C@H]1C3 ZINC000255282648 KF Annotated Anodyne C[C@@H]1O[C@H](O[C@]2(C)CC(=O)[C@]3(O)C4=C(C=C[C@@]3(O)C2)C(=O)c2c(ccc([C@H]3C[C@@H]5O[C@H]6CC(=O)[C@@H](C)O[C@@H]6O[C@@H]5[C@@H](C)O3)c2O)C4=O)CC[C@H]1O[C@H]1CCC(=O)[C@@H](C)O1 ZINC000255282696 KF Annotated Mild C[C@@H]1O[C@H](O[C@@]2(C)CC(=O)[C@]3(O)C4=C(C=C[C@]3(O)C2)C(=O)c2c(ccc([C@H]3C[C@@H]5O[C@H]6CC(=O)[C@@H](C)O[C@@H]6O[C@@H]5[C@@H](C)O3)c2O)C4=O)CC[C@H]1O[C@H]1CCC(=O)[C@@H](C)O1 ZINC000255282697 KF Annotated Mild CC1=C[C@@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OCC[C@@]5(C)O[C@@H]5C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000255282715 KF Annotated Anodyne CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CCC4=C5O[C@@H]6CO[C@]7(C)OC[C@@]5(CC[C@@H]43)[C@H]67)C2)[C@@H]1O ZINC000255282960 KF Annotated Anodyne CO[C@@H]1[C@H](O)[C@@H](O[C@@H]2CC[C@@]3(C)C(=CCC4=C5O[C@@H]6CO[C@]7(C)OC[C@@]5(CC[C@@H]43)[C@H]67)C2)O[C@H](C)[C@@H]1O ZINC000255282962 KF Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@H](C)CC[C@@H](O)C(C)(C)O ZINC000255283435 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@H](OCC[C@H]([C@H](OCC[C@@](C)(O)[C@H](O)[C@H](C)OC)[C@H](C)OC)N(C)C)[C@H](CC=O)C[C@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000255284085 KF Annotated Mild CC(=O)O[C@@H]1/C2=C/C(=O)OC[C@]34CCC(C)=C[C@H]3O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@]1([C@H](C)O)OCC2)[C@@]4(C)[C@]31CO1 ZINC000255284315 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]74)[C@H](O)C[C@]65C)[C@]3(C)CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000255284338 KF Annotated Anodyne CCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(COC(=O)[C@H](C)CC)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)[C@H](C)CC ZINC000255284356 KF Annotated Mild C/C=C(\C)C(=O)O[C@H]1[C@]2(C)C[C@@]3(O)[C@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](O)[C@@]13O)[C@@H](OC(=O)C(C)(C)O)C(=O)O[C@H]5c1ccoc1)[C@H]2CC(=O)OC ZINC000255284364 KF Annotated Anodyne in-vitro C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C[C@H]3O[C@@]5(C(C)(C)O)CC[C@](C)(O5)[C@H]5CC[C@]4(C)[C@@H]53)C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000255284417 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1OC[C@]23[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](OC(C)=O)[C@]1(C)[C@@H]3C(=O)[C@@H](O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 ZINC000255284434 KF Annotated Anodyne C=C1/C=C\[C@H](OC(=O)COC(=O)CC(C)C)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@]1(CO1)[C@H](OC(=O)CC(C)C)[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000255284524 KF Annotated Reactive C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 ZINC000255284554 KF Annotated Mild CO[C@@H]1C[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=C[C@H](O)[C@H]6C(=O)O[C@@H]7C(=O)O[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255284563 KF Annotated Anodyne CC[C@]1(O)C[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@@H]4[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)[C@H]1C(=O)OC ZINC000255284617 KF Annotated Clean CC[C@@H](C)C(=O)O[C@H]1C[C@H](O)[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@@H]4CCO[C@@H]4O3)[C@@H]12 ZINC000255284639 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1C[C@H](O)[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@H]3C[C@H]4CCO[C@H]4O3)[C@@H]12 ZINC000255284640 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1C[C@H](O)[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@@H]12 ZINC000255284641 KF Annotated Anodyne C=C[C@]1(CC[C@@H](C)[C@H]2[C@@H](O)C[C@H]3C4=C[C@@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4=CC[C@@]32C)OC1(C)C ZINC000255284685 KF Annotated Mild COC(C)(C)[C@@H](O)CC[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255284735 KF Annotated Anodyne CCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H]1O ZINC000255284743 KF Annotated Anodyne CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@]23CO[C@](O)([C@@H](O)[C@@H]12)[C@@]12C[C@@H](CC[C@@H]31)[C@@]1(CC[C@@]13C(=O)[C@@]14C[C@@H]3CC[C@H]1[C@]13CC[C@H](OC(C)=O)[C@@](C)(OC(C)=O)[C@@]1(C)[C@H](O)[C@@]4(O)OC3)C2=O ZINC000255284781 KF Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255284784 KF Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000255284785 KF Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(C)=O)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O ZINC000255284801 KF Annotated Anodyne CC(=O)O[C@H]1OC(C)(C)[C@@H](O)C(=O)C[C@H]1[C@@H]1[C@H](O)C=C2[C@@]1(C)C[C@@H](O)[C@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@H]3CC(=O)[C@@]21C ZINC000255284940 KF Annotated Mild CC(=O)O[C@H]1OC(C)(C)[C@@H](O)C(=O)C[C@H]1[C@@H]1[C@H](O)C=C2[C@@]1(C)C[C@@H](O)[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3CC(=O)[C@@]21C ZINC000255284941 KF Annotated Mild CC(=O)O[C@@H]1OC[C@]23[C@@H](O)C[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)C2=CC[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]31 ZINC000255285035 KF Annotated Anodyne CN[C@]1(C)C[C@@H](c2ccc3c(c2O)C(=O)c2c(cc([C@](O)(C(=O)OC)[C@H]4C[C@@H](OC)[C@@H](O)[C@H](C)O4)c4c(=O)cc([C@@]5(C)O[C@H]5C)oc24)C3=O)O[C@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255285050 KF Annotated Clean CC[C@@H](C)C(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)[C@H]2[CH][C@H](OC)[C@H](OC)[C@H](OC)[C@H]2[C@@H]2[C@@H](OC)[C@H]3OCO[C@@H]3[CH][C@@H]12 ZINC000255285186 KF Annotated Anodyne C=C(C)[C@]12C[C@H](C)[C@@]34O[C@@]5(CCCCCCC[C@@H](C)[C@H]6[C@H](C)C(=O)[C@@](O)([C@H](O)[C@@]7(CO)O[C@H]7[C@H]3[C@H]1O5)[C@@H]64)O2 ZINC000255285187 KF Annotated Mild C/C=C\[C@H](C)[C@H]1O[C@]1(C)[C@@H](O)[C@H]1COC(=O)[C@H](O)[C@@H](OC)[C@H](C)C(=O)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)C(=O)CC[C@H](C)C1=O ZINC000255285194 KF Annotated Anodyne COC[C@@H]1OC(=O)[C@]12N(C)C(=O)[C@H](C)[C@@]2(O)[C@H](C[C@@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/Cc1cnc(C)o1)OC ZINC000255285410 KF Annotated Anodyne C[C@]1(C(=O)OC[C@]2(O)C(=O)[C@@]34CC[C@H]5[C@@]6(CCC[C@@]5(C)C(=O)O6)[C@@]3(C)CC[C@]2(O)C4)CCC[C@@]2(C)C3=CC[C@H]4[C@H](O)[C@]3(CC[C@@H]12)C(=O)[C@@]4(O)CO ZINC000255286226 KF Annotated Anodyne CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](O[C@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1OCc1ccccc1 ZINC000255286477 KF Annotated Anodyne CO[C@H]1O[C@@H](C=C(C)C)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000255286592 KF Annotated Anodyne CO[C@@H]1O[C@H](C=C(C)C)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000255286593 KF Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@H](C)O[C@H]5O[C@@H]4[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000255286643 KF Annotated Clean CC[C@]1(O)C[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@@H]4[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000255286644 KF Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]3C[C@H]4O[C@@H]5CC(=O)[C@@H](C)O[C@H]5O[C@@H]4[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000255286645 KF Annotated Clean CO[C@@H]1C=C2C=CCC(=O)[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)[C@H]3CC(C)=C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)O3)[C@H]12 ZINC000255286734 KF Annotated Anodyne C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255286919 KF Annotated Anodyne C[C@H](O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C ZINC000255286931 KF Annotated Anodyne C[C@H](O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C\c3ccccc3)[C@]12C ZINC000255286932 KF Annotated Anodyne CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000255286935 KF Annotated Anodyne CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1 ZINC000255287034 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1 ZINC000255287035 KF Annotated Anodyne CC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@@]2(C3=O)[C@@]2(O)C(=O)C=CC[C@@]2(O)C[C@@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O ZINC000255287077 KF Annotated Mild CC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@@]2(C3=O)[C@@]2(O)C(=O)C=CC[C@@]2(O)C[C@@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C\C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O ZINC000255287078 KF Annotated Mild C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)C[C@H](OC(=O)c7ccccc7)[C@@H](OC(C)=O)[C@@]47[C@@H]6[C@@H]5C[C@]3([C@@H]1OC(C)=O)[C@@]7(O)C2 ZINC000255287112 KF Annotated Mild CC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC[C@@]2(C)CCC[C@@]3(C)[C@H]2CC[C@]2(C)[C@@H]3CC[C@@H]3[C@]45CC[C@H](C(C)(C)OC4=O)[C@]5(O)CC[C@]32C)O[C@@H](CO)[C@@H]1O ZINC000255287129 KF Annotated Anodyne C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000255287173 KF Annotated Mild CC(C)=CCC[C@H](O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255287202 KF Annotated Mild CC(C)=C[C@H](C[C@@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)C[C@@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000255287249 KF Annotated Anodyne CC(C)=CCC[C@@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@H]12 ZINC000255287330 KF Annotated Anodyne C[C@@H]1[C@@H](O)C[C@]2(C)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2[C@H]1C ZINC000255287331 KF Annotated Anodyne CC(=O)OC[C@@]12[C@H](OC(C)=O)C[C@H]3[C@@H]([C@H]1[C@](C)(OC(C)=O)C(=O)[C@@]1(O)C[C@H](C)[C@H](OC(C)=O)[C@@H]1[C@H]2OC(=O)C(C)C)C3(C)C ZINC000255287333 KF Annotated Anodyne C=C1/C=C/[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)CCC)C[C@@H](O)[C@H](C)[C@@H]2[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000255287367 KF Annotated Reactive CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)CC[C@@]4(OC(C)=O)[C@H]1[C@H]2c1cccc(OC)c1OC ZINC000255287477 KF Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000255287515 KF Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C\C=C\C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000255287516 KF Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C\C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000255287517 KF Annotated Mild CO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@H](O)[C@H](O)[C@H]([C@H](C)CC[C@H](C[C@H](C)O)C(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O ZINC000255287563 KF Annotated Anodyne CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 ZINC000255287610 KF Annotated Anodyne C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O[C@@H]4CC[C@@H](O)[C@@H](C)O4)C(=O)C[C@](C)(O)C[C@]3(O)C=C2)C[C@@H](O[C@@H]2CC[C@H](O[C@@H]3CC[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@H]1O ZINC000255287611 KF Annotated Mild COC(=O)[C@@]12[C@@H]3O[C@]4(C=C(C)[C@@]1(C)[C@@H](OC(C)=O)[C@@]3(C)O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@H](C[C@@]42C)OC3=O ZINC000255287646 KF Annotated Anodyne C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@@H](OC(C)=O)[C@]12O ZINC000255287667 KF Annotated Mild C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@@H](c3ccoc3)C[C@H](OC(C)=O)[C@]12O ZINC000255287668 KF Annotated Mild CC(C)(O)CC[C@@H](OC(=O)c1ccccc1)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000255287702 KF Annotated Mild C[C@H](C1=NC[C@H](C)CC1=O)[C@H]1CC[C@@]2(C)[C@@H]3CC(=O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@H]4[C@H]3CC[C@]12C ZINC000255287749 KF Annotated Anodyne CC(C)[C@H]1OC(=O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)CCC[C@@H](O)C[C@@H](O)[C@@H](C(=O)O)[C@H](O)/C=C/C=C/C=C/C=C/C=C/[C@@H]1C ZINC000255287875 KF Annotated Anodyne C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@H]1[C@@H](O)C[C@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@]12C ZINC000255287904 KF Annotated Mild C=CC(C)(C)OC[C@H]1O[C@H](O[C@H]2C3=C([C@H](C)COC(C)=O)C[C@H](O)[C@]3(C)C=C3[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1OC(C)=O ZINC000255287958 KF Annotated Mild CC(=O)O[C@H]([C@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O[C@@H]5O[C@@H]([C@@H](O)CO)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255287983 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@](C)(CC[C@]45CC[C@H](C6=CC(=O)OC6)[C@@](C)(CC[C@]34C)C5=O)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255288133 KF Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2[C@@H](O)C[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O)C(=O)C[C@@](C)(O[C@@H]5CC[C@@H](O[C@H]6CCC(=O)[C@@H](C)O6)[C@H](C)O5)C[C@]4(O)C=C3)O[C@H]2C)CCC1=O ZINC000255288139 KF Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@@H](OC(C)=O)[C@]12O ZINC000255288148 KF Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@@H](OC(C)=O)[C@]12O ZINC000255288149 KF Annotated Mild CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)/C=C/[C@H]1C ZINC000256066645 KF Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)/C=C/[C@H]1C ZINC000256066648 KF Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)/C=C/[C@@H]1C ZINC000256066651 KF Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)/C=C/[C@@H]1C ZINC000256066653 KF Annotated Anodyne CC(C)=CCC[C@H](C)[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@]2(C)[C@@H]3[C@H](O)C=C4[C@H](CC[C@H](O[C@@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@@]3(C)CC[C@]12C ZINC000256108251 KF Annotated Anodyne in-man endogenous CC(C)=CCC[C@H](C)[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@]2(C)[C@@H]3[C@H](O)C=C4[C@H](CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)C4(C)C)[C@@]3(C)CC[C@]12C ZINC000256108252 KF Annotated Anodyne in-man endogenous CC(C)=CCC[C@H](C)[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@]2(C)[C@@H]3[C@H](O)C=C4[C@H](CC[C@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@@]3(C)CC[C@]12C ZINC000256108253 KF Annotated Anodyne in-man endogenous CC(C)=CCC[C@H](C)[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@]2(C)[C@@H]3[C@H](O)C=C4[C@H](CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)C4(C)C)[C@@]3(C)CC[C@]12C ZINC000256108254 KF Annotated Anodyne in-man endogenous CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O ZINC000256323317 KF Annotated Clean COC[C@@]12CC[C@H](OC)[C@]34[C@H]1[C@H](OC)[C@H](C1=C[C@@H](OC)[C@]5(O)C[C@@H]3[C@@H]1[C@@H]5OC(=O)c1ccccc1)[C@H]4N(C)C2 ZINC000256429147 KF Annotated Anodyne COC[C@@]12CC[C@H](OC)[C@]34[C@H]1[C@H](OC)[C@H](C1=C[C@@H](OC)[C@]5(O)C[C@@H]3[C@@H]1[C@H]5OC(=O)c1ccccc1)[C@H]4N(C)C2 ZINC000256429151 KF Annotated Anodyne COC[C@@]12CC[C@H](OC)[C@]34[C@H]1[C@@H](OC)[C@H](C1=C[C@@H](OC)[C@]5(O)C[C@@H]3[C@@H]1[C@@H]5OC(=O)c1ccccc1)[C@H]4N(C)C2 ZINC000256429155 KF Annotated Anodyne COC[C@@]12CC[C@H](OC)[C@]34[C@H]1[C@@H](OC)[C@H](C1=C[C@@H](OC)[C@]5(O)C[C@@H]3[C@@H]1[C@H]5OC(=O)c1ccccc1)[C@H]4N(C)C2 ZINC000256429159 KF Annotated Anodyne CO[C@@H]1CC[C@@H](O)c2c1oc1c(O)c3c4c(c1c2=O)OCO[C@H]4Cc1cc2cc(C)n(N)c(=O)c2c(O)c1-3 ZINC000256430672 KF Annotated Anodyne CO[C@@H]1CC[C@H](O)c2c1oc1c(O)c3c4c(c1c2=O)OCO[C@H]4Cc1cc2cc(C)n(N)c(=O)c2c(O)c1-3 ZINC000256430683 KF 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C=C(C)[C@]12C[C@H](C)[C@@]34O[C@@](/C=C/C=C/CCCCC)(O[C@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@H](O)[C@]1(O)C(=O)C(C)=C[C@@H]14)O2 ZINC000257401848 KF Annotated Mild C=C(C)[C@]12C[C@H](C)[C@@]34O[C@@](/C=C/C=C/CCCCC)(O[C@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000257401849 KF Annotated Mild CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]1[C@H](O)C[C@H]1[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO[C@@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000257404726 KF Annotated Anodyne CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]1[C@H](O)C[C@H]1[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000257404727 KF Annotated Anodyne CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]1[C@H](O)C[C@H]1[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000257404728 KF Annotated Anodyne CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]1[C@H](O)C[C@H]1[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000257404729 KF Annotated Anodyne CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@H](Cl)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 ZINC000257409249 KF Annotated Reactive CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@H](Cl)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 ZINC000257409250 KF Annotated Reactive CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@H](Cl)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 ZINC000257409251 KF Annotated Reactive CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@H](Cl)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 ZINC000257409252 KF Annotated Reactive COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@H](O)[C@]3(C)[C@H]1C2)OC4(C)C ZINC000257414768 KF Annotated Anodyne COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@H](O)[C@@]3(C)[C@H]1C2)OC4(C)C ZINC000257414769 KF Annotated Anodyne COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@H](O)[C@@]3(C)[C@@H]1C2)OC4(C)C ZINC000257414770 KF Annotated Anodyne C[C@H]1C[C@]2(C[C@@H](C)C(=O)O2)[C@H]2C(=O)[C@]3(C)C4=C(C(=O)[C@H](O)[C@@]3(C)[C@H]12)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]4O ZINC000257416511 KF Annotated Mild C[C@H]1C[C@]2(C[C@@H](C)C(=O)O2)[C@H]2C(=O)[C@]3(C)C4=C(C(=O)[C@H](O)[C@@]3(C)[C@H]12)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]4O ZINC000257416512 KF Annotated Mild C[C@H]1C[C@]2(C[C@@H](C)C(=O)O2)[C@H]2C(=O)[C@]3(C)C4=C(C(=O)[C@H](O)[C@@]3(C)[C@H]12)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]4O ZINC000257416513 KF Annotated Mild C[C@H]1C[C@]2(C[C@@H](C)C(=O)O2)[C@H]2C(=O)[C@]3(C)C4=C(C(=O)[C@H](O)[C@@]3(C)[C@H]12)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]4O ZINC000257416514 KF Annotated Mild CC(C)[C@@](O)(CO)CC[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C ZINC000257436866 KF Annotated Anodyne CC(C)[C@](O)(CO)CC[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C ZINC000257436867 KF Annotated Anodyne CC(C)[C@@](O)(CO)CC[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C ZINC000257436868 KF Annotated Anodyne CC(C)[C@](O)(CO)CC[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C ZINC000257436869 KF Annotated Anodyne CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCCC[C@H](O)[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O ZINC000257450427 KF Annotated Anodyne CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCCC[C@H](O)[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000257450428 KF Annotated Anodyne CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCCC[C@H](O)[C@H](O)[C@@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O ZINC000257450429 KF Annotated Anodyne CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCCC[C@H](O)[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000257450430 KF Annotated Anodyne CC(C)(/C=C/C[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@H](O)C[C@@]12C)OO ZINC000257453205 KF Annotated Reactive CC(C)(/C=C/C[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C)OO ZINC000257453206 KF Annotated Reactive CC(C)(/C=C/C[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@H](O)C[C@@]12C)OO ZINC000257453207 KF Annotated Reactive CC(C)(/C=C/C[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C)OO ZINC000257453208 KF Annotated Reactive CC(C)=CC/C=C(/C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H](O)C[C@H]1[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000257493392 KF Annotated Anodyne in-man endogenous CC(C)=CC/C=C(/C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H](O)C[C@H]1[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000257493393 KF Annotated Anodyne in-man endogenous CC(C)=CC/C=C(/C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H](O)C[C@H]1[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000257493394 KF Annotated Anodyne in-man endogenous CC(C)=CC/C=C(/C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H](O)C[C@H]1[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000257493395 KF Annotated Anodyne in-man endogenous C=C(C)[C@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@H](O)[C@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000257506738 KF Annotated Mild in-vitro C=C(C)[C@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@H](O)[C@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)/C=C/c1ccccc1 ZINC000257506740 KF Annotated Mild in-vitro COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H]3C[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)C[C@H]2N3C)cc(OC)c1OC ZINC000257507813 KF Annotated Anodyne CCCCCCCCCCCCC(=O)O[C@@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@@H](O)/C=C/C(C)C)C(=O)NC1 ZINC000257510273 KF Annotated Anodyne CCCCCCCCCCCCC(=O)O[C@@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@H](O)[C@@H](O)/C=C/C(C)C)C(=O)NC1 ZINC000257510274 KF Annotated Anodyne CCCCCCCCCCCCC(=O)O[C@@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1 ZINC000257510275 KF Annotated Anodyne C=C1C[C@@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@@]46[C@H]([C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@H](OC(=O)/C(C)=C/C)[C@@H]36)N(C)C5 ZINC000257512298 KF Annotated Mild CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@@H]3[C@H](C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]35C)[C@@]12O ZINC000257513327 KF Annotated Mild CC(=O)O[C@H]1C=C([C@@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@@H]3[C@H](C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]35C)[C@@]12O ZINC000257513328 KF Annotated Mild CC(=O)O[C@H]1C=C([C@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@@H]3[C@H](C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]35C)[C@@]12O ZINC000257513329 KF Annotated Mild CC(=O)O[C@H]1C=C([C@@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@@H]3[C@H](C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]35C)[C@@]12O ZINC000257513330 KF Annotated Mild CC(C)=CC/C=C(\C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)C[C@]12C ZINC000257524052 KF Annotated Anodyne CC(C)=CC/C=C(\C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000257524053 KF Annotated Anodyne CC(C)=CC/C=C(\C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)C[C@]12C ZINC000257524054 KF Annotated Anodyne CC(C)=CC/C=C(\C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000257524055 KF Annotated Anodyne CCCC[C@H](C)C(=O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000257525115 KF Annotated Anodyne CCCC[C@H](C)C(=O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000257525116 KF Annotated Anodyne CCCC[C@H](C)C(=O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)O)C(=O)O ZINC000257525117 KF Annotated Anodyne CCCC[C@H](C)C(=O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)O)C(=O)O ZINC000257525118 KF Annotated Anodyne Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@H]2[C@@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 ZINC000257526990 KF Annotated Clean Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@H]2[C@@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@@H]4c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000257526991 KF Annotated Clean Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@H]2[C@@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@@H]4c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2 ZINC000257526992 KF Annotated Clean Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@H]2[C@@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000257526993 KF Annotated Clean CC(=O)O[C@H]1C[C@@H]([C@H](C)[C@@H]2C[C@]3(C)O[C@@]3(C)[C@@H](O)O2)[C@@]2(C)CC[C@@H]3[C@H](C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]35C)[C@@H]12 ZINC000257527682 KF Annotated Mild CC(=O)O[C@H]1C[C@@H]([C@H](C)[C@@H]2C[C@]3(C)O[C@]3(C)[C@@H](O)O2)[C@@]2(C)CC[C@@H]3[C@H](C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]35C)[C@@H]12 ZINC000257527683 KF Annotated Mild CC(=O)O[C@H]1C[C@@H]([C@H](C)[C@@H]2C[C@]3(C)O[C@]3(C)[C@H](O)O2)[C@@]2(C)CC[C@@H]3[C@H](C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]35C)[C@@H]12 ZINC000257527684 KF Annotated Mild CC(=O)O[C@H]1C[C@@H]([C@H](C)[C@@H]2C[C@]3(C)O[C@@]3(C)[C@H](O)O2)[C@@]2(C)CC[C@@H]3[C@H](C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]35C)[C@@H]12 ZINC000257527685 KF Annotated Mild C=C1[C@@H](O)[C@H]2/C=C/C[C@@H](C)C(=O)[C@@](C)(O)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C ZINC000257539530 KF Annotated Mild C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@H]3[C@H]1O ZINC000257539531 KF Annotated Mild C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]23[C@H](/C=C/C[C@@H](C)C(=O)[C@@](C)(O)/C=C\[C@H]3OC(C)=O)[C@H]1O ZINC000257539532 KF Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C/C[C@@H](C)C(=O)[C@@](C)(O)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C ZINC000257539533 KF Annotated Mild COC(=O)CNCC(=O)C[C@H](O)CC(=O)O[C@@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](CO)CC[C@H](O)C(C)(C)O)[C@]1(C)[C@@H](O)C3 ZINC000257545377 KF Annotated Anodyne COC(=O)CNCC(=O)C[C@H](O)CC(=O)O[C@@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](CO)CC[C@H](O)C(C)(C)O)[C@]1(C)[C@H](O)C3 ZINC000257545378 KF Annotated Anodyne COC(=O)CNCC(=O)C[C@H](O)CC(=O)O[C@@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](CO)CC[C@H](O)C(C)(C)O)[C@@]1(C)[C@@H](O)C3 ZINC000257545379 KF Annotated Anodyne COC(=O)CNCC(=O)C[C@H](O)CC(=O)O[C@@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](CO)CC[C@H](O)C(C)(C)O)[C@@]1(C)[C@H](O)C3 ZINC000257545380 KF Annotated Anodyne CO[C@@H](/C=C(\C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C)[C@H]1OC1(C)C ZINC000257559632 KF Annotated Anodyne CO[C@@H](/C=C(\C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C)[C@@H]1OC1(C)C ZINC000257559633 KF Annotated Anodyne CO[C@H](/C=C(\C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C)[C@H]1OC1(C)C ZINC000257559634 KF Annotated Anodyne CO[C@H](/C=C(\C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C)[C@@H]1OC1(C)C ZINC000257559635 KF Annotated Anodyne CC(=O)[C@H](C)CC[C@]1(C(=O)O)C=C2C=C[C@H]3[C@]4(C)CC[C@@H](O[C@@H]5OC[C@H](O)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1 ZINC000257574386 KF Annotated Anodyne CC(=O)[C@@H](C)CC[C@@]1(C(=O)O)C=C2C=C[C@H]3[C@]4(C)CC[C@@H](O[C@@H]5OC[C@H](O)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1 ZINC000257574387 KF Annotated Anodyne CC(=O)[C@H](C)CC[C@@]1(C(=O)O)C=C2C=C[C@H]3[C@]4(C)CC[C@@H](O[C@@H]5OC[C@H](O)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1 ZINC000257574388 KF Annotated Anodyne CC(=O)[C@@H](C)CC[C@]1(C(=O)O)C=C2C=C[C@H]3[C@]4(C)CC[C@@H](O[C@@H]5OC[C@H](O)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1 ZINC000257574389 KF Annotated Anodyne CCCc1c(Cl)c2c(c(=O)n1C)C(=O)c1c(ccc3c(OC)c4oc5c(c(=O)c4c(O)c13)[C@H](O)[C@H](O)C[C@@H]5O)C2=O ZINC000257585913 KF Annotated Clean CCCc1c(Cl)c2c(c(=O)n1C)C(=O)c1c(ccc3c(OC)c4oc5c(c(=O)c4c(O)c13)[C@H](O)[C@@H](O)C[C@H]5O)C2=O ZINC000257585920 KF Annotated Clean CCCc1c(Cl)c2c(c(=O)n1C)C(=O)c1c(ccc3c(OC)c4oc5c(c(=O)c4c(O)c13)[C@H](O)[C@@H](O)C[C@@H]5O)C2=O ZINC000257585926 KF Annotated Clean CC(=O)O[C@@H]1C[C@]23C[C@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@]4(C[C@H](C)[C@@H]3[C@]12C)O[C@H](O)[C@@]1(C)O[C@@H]14 ZINC000257631878 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@]23C[C@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@]4(C[C@H](C)[C@@H]3[C@]12C)O[C@H](O)[C@@]1(C)O[C@H]14 ZINC000257631879 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@]23C[C@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@]4(C[C@H](C)[C@@H]3[C@]12C)O[C@H](O)[C@]1(C)O[C@H]41 ZINC000257631880 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@]23C[C@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@]4(C[C@H](C)[C@@H]3[C@]12C)O[C@H](O)[C@]1(C)O[C@@H]41 ZINC000257631881 KF Annotated Anodyne COC(=O)CNC(=O)C[C@](C)(O)CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@@H]2C(C)(C)[C@@H]1O)[C@]1(C)CC[C@H]([C@H](CO)CC[C@H](O)C(C)(C)O)[C@@]1(C)[C@H](O)C3 ZINC000257679273 KF Annotated Anodyne COC(=O)CNC(=O)C[C@](C)(O)CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@@H]2C(C)(C)[C@@H]1O)[C@]1(C)CC[C@H]([C@H](CO)CC[C@H](O)C(C)(C)O)[C@@]1(C)[C@@H](O)C3 ZINC000257679274 KF Annotated Anodyne COC(=O)CNC(=O)C[C@](C)(O)CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@@H]2C(C)(C)[C@@H]1O)[C@]1(C)CC[C@H]([C@H](CO)CC[C@H](O)C(C)(C)O)[C@]1(C)[C@H](O)C3 ZINC000257679275 KF Annotated Anodyne COC(=O)CNC(=O)C[C@](C)(O)CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@@H]2C(C)(C)[C@@H]1O)[C@]1(C)CC[C@H]([C@H](CO)CC[C@H](O)C(C)(C)O)[C@]1(C)[C@@H](O)C3 ZINC000257679278 KF Annotated Anodyne COc1ccc(/C=C/C(=O)O[C@@H]2C[C@]34CCN[C@@]35C[C@@H](O[C@]5(OC)[C@@H]2OC)c2ccc(OC)c(O)c24)cc1O ZINC000257736873 KF Annotated Anodyne COc1ccc(/C=C/C(=O)O[C@@H]2C[C@]34CCN[C@@]35C[C@@H](O[C@@]5(OC)[C@H]2OC)c2ccc(OC)c(O)c24)cc1O ZINC000257736877 KF Annotated Anodyne COc1ccc(/C=C/C(=O)O[C@@H]2C[C@]34CCN[C@@]35C[C@@H](O[C@@]5(OC)[C@@H]2OC)c2ccc(OC)c(O)c24)cc1O ZINC000257736881 KF Annotated Anodyne COc1ccc(/C=C/C(=O)O[C@@H]2C[C@]34CCN[C@@]35C[C@@H](O[C@]5(OC)[C@H]2OC)c2ccc(OC)c(O)c24)cc1O ZINC000257736885 KF Annotated Anodyne CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1ccc2ccccc2n1)NS(C)(=O)=O ZINC000026016398 KF Annotated Anodyne Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4nc(-c5ccncc5)cs4)CC[C@H]23)cs1 ZINC000026143673 KF Annotated Mild Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4nc(-c5cccnc5)cs4)CC[C@H]23)cs1 ZINC000026157486 KF Annotated Mild Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4nc(-c5ccccn5)cs4)CC[C@H]23)cs1 ZINC000026157492 KF Annotated Mild Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4nc5ccc([N+](=O)[O-])cc5s4)CC[C@H]23)cs1 ZINC000026159578 KF Annotated Mild COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NC[C@@H](O)CO)cccc12 ZINC000026169503 KF Annotated Clean COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NC[C@H](O)CO)cccc12 ZINC000026169505 KF Annotated Clean CC(C)(C)OC(=O)C(O)(CC(=O)NCCCN(O)C(=O)/C=C/c1ccccc1)CC(=O)NCCCN(O)C(=O)/C=C/c1ccccc1 ZINC000026170943 KF Annotated Anodyne CCCCOC(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccc(C(=N)NO)cc1)C2=O)C(=O)OCC ZINC000026174919 KF Annotated Anodyne C#CCN(C)C(=O)C[C@@H]1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1 ZINC000026177837 KF Annotated Mild C#CCN(C)C(=O)C[C@H]1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1 ZINC000026177843 KF Annotated Mild CN(C)C(=O)C[C@@H]1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1 ZINC000026179618 KF Annotated Anodyne CN(C)C(=O)C[C@H]1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1 ZINC000026179625 KF Annotated Anodyne C[C@@H]1[C@@H](O)C[C@H]2CC(=O)[C@@]3(O)O[C@H](C[C@H]3C)C(C)(C)[C@@H](/C=C/I)OC(=O)C[C@@H]1O2 ZINC000026181390 KF Annotated Anodyne CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3c2CCCC3)CN1C/C=C/[C@@H](N)CS)C(=O)O ZINC000026183497 KF Annotated Mild C[C@@H](Cn1c(=O)n2n(c1=O)[C@H](C(=O)N[C@@H](Cc1ccc3sccc(=O)c3c1)C(=O)O)C=C[C@@H]2CCCC(=O)O)c1ccccc1 ZINC000026185812 KF Annotated Anodyne C[C@H](Cn1c(=O)n2n(c1=O)[C@H](C(=O)N[C@@H](Cc1ccc3sccc(=O)c3c1)C(=O)O)C=C[C@@H]2CCCC(=O)O)c1ccccc1 ZINC000026185817 KF Annotated Anodyne C[C@@H](Cn1c(=O)n2n(c1=O)[C@H](CCCC(=O)O)C=C[C@H]2C(=O)N[C@@H](Cc1ccc2sccc(=O)c2c1)C(=O)O)c1ccccc1 ZINC000026185822 KF Annotated Anodyne C[C@H](Cn1c(=O)n2n(c1=O)[C@H](CCCC(=O)O)C=C[C@H]2C(=O)N[C@@H](Cc1ccc2sccc(=O)c2c1)C(=O)O)c1ccccc1 ZINC000026185827 KF Annotated Anodyne O=C(O)CCC[C@@H]1C=C[C@@H](C(=O)N[C@@H](Cc2ccc3sccc(=O)c3c2)C(=O)O)n2c(=O)n(CC3CCCCC3)c(=O)n21 ZINC000026185832 KF Annotated Anodyne O=C(O)CCC[C@H]1C=C[C@@H](C(=O)N[C@@H](Cc2ccc3sccc(=O)c3c2)C(=O)O)n2c(=O)n(CC3CCCCC3)c(=O)n21 ZINC000026185837 KF Annotated Anodyne O=C(O)CCC[C@@H]1C=C[C@H](C(=O)N[C@@H](Cc2ccc3sccc(=O)c3c2)C(=O)O)n2c(=O)n(CC3CCCCC3)c(=O)n21 ZINC000026185842 KF Annotated Anodyne O=C(O)CCC[C@H]1C=C[C@H](C(=O)N[C@@H](Cc2ccc3sccc(=O)c3c2)C(=O)O)n2c(=O)n(CC3CCCCC3)c(=O)n21 ZINC000026185847 KF Annotated Anodyne COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CN1C/C=C/[C@@H](N)CS ZINC000026188008 KF Annotated Mild CCCCc1ccc(O[C@H]2C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N(C/C=C/[C@@H](N)CS)C2)cc1 ZINC000026189920 KF Annotated Mild COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3c2CCCC3)CN1C/C=C\[C@H](N)CS ZINC000026247960 KF Annotated Mild COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3c2CCCC3)CN1C/C=C/[C@H](N)CS ZINC000026247967 KF Annotated Mild CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C[C@H](/C=C/[C@@H](N)CS)C(C)C)C(=O)O ZINC000026247983 KF Annotated Mild CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc23)CN1C/C=C\[C@H](N)CS)C(=O)O ZINC000026248857 KF Annotated Mild CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc23)CN1C/C=C/[C@H](N)CS)C(=O)O ZINC000026248864 KF Annotated Mild COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@H](/C=C/[C@@H](N)CS)C(C)C ZINC000026250276 KF Annotated Mild CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CN1C/C=C/[C@@H](N)CS)C(=O)O ZINC000026256340 KF Annotated Mild COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc23)CN1C/C=C\[C@H](N)CS ZINC000026256346 KF Annotated Mild COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc23)CN1C/C=C/[C@H](N)CS ZINC000026256352 KF Annotated Mild COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)C)cc2)CN1C/C=C/[C@@H](N)CS ZINC000026256384 KF Annotated Mild CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCC[C@@H](OC(N)=O)C4)nc3c2)n1 ZINC000026260563 KF Annotated Anodyne NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)N[C@@H]2Cc3ccccc3Cc3ccccc32)c([N+](=O)[O-])c1 ZINC000026273204 KF Annotated Bother NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)N[C@@H]2Cc3ccccc3Cc3ccccc32)c([N+](=O)[O-])c1 ZINC000026273211 KF Annotated Bother CCOC(=O)c1cc(NC(=O)c2cc(NC3=CC4=NCCc5cn(C)c(c54)C3=O)cn2COC)cn1COC ZINC000026273304 KF Annotated Mild COCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC4=CC5=NCCc6cn(C)c(c65)C4=O)cn3COC)cn2COC)cc1C(=O)NCCCN(C)C ZINC000026277433 KF Annotated Mild O=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@@H](O)C2CC2)c(F)c1 ZINC000026281221 KF Annotated Anodyne O=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@H](O)C2CC2)c(F)c1 ZINC000026281227 KF Annotated Anodyne Cc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)ccn1 ZINC000026295588 KF Annotated Anodyne CC(=O)[C@]1(O)Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1 ZINC000026376333 KF Annotated Bother CC(=O)[C@]1(O)Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1 ZINC000026376335 KF Annotated Bother CC(=O)[C@]1(O)Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1 ZINC000026376337 KF Annotated Bother CC(=O)[C@]1(O)Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1 ZINC000026376339 KF Annotated Bother CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000026377204 KF Annotated Anodyne CC[C@@H](C)[C@H](NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N1C[C@H](OCc2cccc3ccccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C ZINC000026378695 KF Annotated Anodyne O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCCc2ccccc2)CC1 ZINC000026379621 KF Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1CN(CCc2ccccc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000026380038 KF Annotated Anodyne COCCOCCOCCOCCOC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)c1ccc(C#C/C=C/c2ccc([N+](=O)[O-])c(O)c2)cc1 ZINC000026383010 KF Annotated Mild CC1(C)C(=O)NC(=O)N1C[C@@H](CS(=O)(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O ZINC000026385209 KF Annotated Anodyne CC1(C)C(=O)NC(=O)N1C[C@H](CS(=O)(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O ZINC000026385212 KF Annotated Anodyne CC(C)(NC(=O)CCc1ccc(OCC(=O)O)c(P(=O)(O)O)c1)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000026387845 KF Annotated Anodyne CC(C)(NC(=O)CCc1ccc(OCn2cnnn2)c(P(=O)(O)O)c1)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000026387931 KF Annotated Anodyne CN(C)c1nc(N)c(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)[C@H]2CCOC2)nc1Cl ZINC000026389544 KF Annotated Anodyne Cc1ccc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000026389767 KF Annotated Anodyne CCO[P@](=O)(O)c1cc(C[C@@H](NC(C)=O)C(=O)N[C@@H](C)c2ccc(OCC3CCCCC3)c(C(N)=O)c2)ccc1OCC(=O)O ZINC000026390034 KF Annotated Anodyne CCO[P@](=O)(O)c1cc(C[C@H](NC(C)=O)C(=O)N[C@@H](C)c2ccc(OCC3CCCCC3)c(C(N)=O)c2)ccc1OCC(=O)O ZINC000026390043 KF Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c(F)c2)C(=O)O1 ZINC000026391976 KF Annotated Anodyne C[C@@H](NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)N[C@H](C)C(=O)OC(C)(C)C ZINC000026394755 KF Annotated Anodyne COc1ccc(NC(=O)OC[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@@H]3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2ccccc2C4=O)cc1 ZINC000026399772 KF Annotated Clean COc1ccc(NC(=O)OC[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2ccccc2C4=O)cc1 ZINC000026399776 KF Annotated Clean COc1ccc(NC(=O)OC[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@@H]3C[C@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2ccccc2C4=O)cc1 ZINC000026399780 KF Annotated Clean COc1ccc(NC(=O)OC[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2ccccc2C4=O)cc1 ZINC000026399784 KF Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc([N+](=O)[O-])cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026399788 KF Annotated Clean C[C@H]1O[C@@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc([N+](=O)[O-])cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026399792 KF Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc([N+](=O)[O-])cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026399796 KF Annotated Clean C[C@H]1O[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc([N+](=O)[O-])cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026399798 KF Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026466773 KF Annotated Clean CN(Cc1ccc(CN)cc1)C(=O)CCC(=O)NCc1ccc(CNC(=O)CCC(=O)N(C)Cc2ccc(CN)cc2)cc1 ZINC000026468351 KF Annotated Anodyne CC(=O)OC[C@@H]1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@@H]([C@@H](O)[C@H]12)C3(C)C ZINC000026468521 KF Annotated Anodyne in-vitro biogenic CN(Cc1ccc(CN(C)C(=O)CCC(=O)NCc2ccc(CN)cc2)cc1)C(=O)CCC(=O)NCc1ccc(CN)cc1 ZINC000026470058 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](N2CCCCC2)[C@@H](O)[C@@H](C)O1 ZINC000026475787 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N2CCCCC2)[C@@H](O)[C@@H](C)O1 ZINC000026475793 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N2CCCCC2)[C@@H](O)[C@@H](C)O1 ZINC000026475799 KF Annotated Clean C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000026476867 KF Annotated Mild in-vitro biogenic C=C1[C@H](OC(C)=O)CC(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000026479343 KF Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@H](CO)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000026479685 KF Annotated Anodyne in-vitro biogenic COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](NC2CCCCC2)[C@@H](O)[C@@H](C)O1 ZINC000026482661 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](NC2CCCCC2)[C@@H](O)[C@@H](C)O1 ZINC000026482668 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC2CCCCC2)[C@@H](O)[C@@H](C)O1 ZINC000026482677 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC2CCCCC2)[C@@H](O)[C@@H](C)O1 ZINC000026482686 KF Annotated Clean CCOC(=O)CC1(O)CCN(C[C@@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1 ZINC000026483295 KF Annotated Anodyne CCOC(=O)CC1(O)CCN(C[C@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1 ZINC000026483305 KF Annotated Anodyne C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCCNC(=O)c1cccc(O)c1O ZINC000026494070 KF Annotated Clean C[C@H]1OC(c2cccc(O)c2O)=N[C@H]1C(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCCNC(=O)c1cccc(O)c1O ZINC000026494074 KF Annotated Clean CC(C)(C)OC(=O)CN1CCN(C[C@@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1 ZINC000026495011 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](Cl)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)O1 ZINC000026497853 KF Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](Cl)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)O1 ZINC000026497857 KF Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](Cl)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)O1 ZINC000026497861 KF Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](Cl)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)O1 ZINC000026497865 KF Annotated Reactive O=C1c2ccc([N+](=O)[O-])cc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1 ZINC000026498539 KF Annotated Bother O=C1c2cc([N+](=O)[O-])ccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1 ZINC000026498694 KF Annotated Bother CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5C(=O)[C@H]4CCCN4)cn3)nc2n1C1CCCC1 ZINC000261076551 KF Annotated Anodyne O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)C(F)(F)[C@@H](O)[C@H]1O ZINC000261077892 KF Annotated Bother COCC(F)(F)CN1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(C4CCOCC4)c23)CC1 ZINC000261085389 KF Annotated Anodyne Cc1nc(N2CCOCC2)nc(Sc2nnc(Sc3nc(N4CCOCC4)nc(C)c3Br)n2N)c1Br ZINC000261088790 KF Annotated Anodyne CCN1CCN(c2nc(C)c(C)c(Sc3nnc4n3Nc3c(C)nc(N5CCN(CC)CC5)nc3S4)n2)CC1 ZINC000261095451 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)[C@@]5(C)O[C@H]5C)[C@@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2 ZINC000261107382 KF Annotated Anodyne in-vitro CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)[C@@]5(C)O[C@@H]5C)[C@@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2 ZINC000261107384 KF Annotated Anodyne in-vitro CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)[C@]5(C)O[C@H]5C)[C@@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2 ZINC000261107387 KF Annotated Anodyne in-vitro CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)[C@]5(C)O[C@@H]5C)[C@@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2 ZINC000261107388 KF Annotated Anodyne in-vitro COc1ccc(S(=O)(=O)N2CCC(NCc3cc4c(c5cc(OC)c(OC)cc35)C(=O)NC4=O)CC2)cc1 ZINC000261110782 KF Annotated Anodyne CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@H](CC(=O)O)C(=O)O ZINC000261111382 KF Annotated Anodyne C[C@@H]1CC[C@@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCN(C(=O)CO)CC5)nn4)nc32)CC1 ZINC000261111418 KF Annotated Anodyne C=C1C[C@@]2(O)[C@@H]3CC[C@]4(C)[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COCC=C[C@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@]2(C(=O)OC)O[C@H]12 ZINC000261136778 KF Annotated Mild in-vivo C=C1C[C@@]2(O)[C@@H]3CC[C@]4(C)[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COCC=C[C@@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@]2(C(=O)OC)O[C@H]12 ZINC000261136783 KF Annotated Mild in-vivo C=C(C)[C@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@H](O)[C@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C\c1ccccc1 ZINC000261150463 KF Annotated Mild in-vitro C=C(C)[C@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@H](O)[C@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)/C=C\c1ccccc1 ZINC000261150464 KF Annotated Mild in-vitro CCc1c(C)nc(O)c(NC(=O)CNC(=O)CNC(=O)CCCNC(=O)CCOC[C@@H]2O[C@H](n3cc(C)c(=O)nc3O)C[C@H]2N=[N+]=[N-])c1Cc1cc(C)cc(C)c1 ZINC000261154803 KF Annotated Clean COc1cc2c(CNC3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)cc3c(c2cc1OC)C(=O)NC3=O ZINC000261155784 KF Annotated Bother COc1cc2c(CNC3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)cc3c(c2cc1OC)C(=O)NC3=O ZINC000261166386 KF Annotated Bother CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CCC(N)=O)C(=O)O ZINC000261179630 KF Annotated Anodyne COc1cc2c(CNC3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc3c(c2cc1OC)C(=O)NC3=O ZINC000261191422 KF Annotated Anodyne CCOP(=O)(OCC)O[C@]1(C)C(=O)c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2OC)[C@@H]1OC)C(=O)c1c(O)cccc1C3=O ZINC000261191680 KF Annotated Clean CCOP(=O)(OCC)O[C@]1(C)C(=O)c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2OC)[C@@H]1OC)C(=O)c1c(O)cccc1C3=O ZINC000261191683 KF Annotated Clean CCOP(=O)(OCC)O[C@]1(C)C(=O)c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2OC)[C@@H]1OC)C(=O)c1c(O)cccc1C3=O ZINC000261191685 KF Annotated Clean NC[C@@H]1O[C@H](n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@@H](O)[C@@H]1F ZINC000261191756 KF Annotated Bother NC[C@@H]1O[C@H](n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@H](O)[C@H]1F ZINC000261191758 KF Annotated Bother NC[C@@H]1O[C@H](n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@@H](O)[C@H]1F ZINC000261191760 KF Annotated Bother Cc1nc(N2CCN(C)CC2)nc(Sc2nnc(Sc3nc(N4CCN(C)CC4)nc(C)c3Br)n2N)c1Br ZINC000261193361 KF Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)/C=C/[C@@H]1C ZINC000261506548 KF Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)/C=C/[C@@H]1C ZINC000261506549 KF Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)/C=C/[C@H]1C ZINC000261506550 KF Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)/C=C/[C@H]1C ZINC000261506551 KF Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@@H]3C(=CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)/C=C/[C@@H](C)[C@@H](C)C(=O)NCCOS(=O)(=O)O)[C@@]3(C)CC[C@H](OS(=O)(=O)O)C[C@H]23)[C@@H](O)[C@H](O)[C@@H]1OS(=O)(=O)O ZINC000261518809 KF Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@@H]3C(=CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)/C=C/[C@@H](C)[C@@H](C)C(=O)NCCOS(=O)(=O)O)[C@@]3(C)CC[C@H](OS(=O)(=O)O)C[C@H]23)[C@H](O)[C@H](O)[C@@H]1OS(=O)(=O)O ZINC000261518810 KF Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@@H]3C(=CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)/C=C/[C@@H](C)[C@@H](C)C(=O)NCCOS(=O)(=O)O)[C@@]3(C)CC[C@H](OS(=O)(=O)O)C[C@H]23)[C@@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)O ZINC000261518811 KF Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@@H]3C(=CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)/C=C/[C@@H](C)[C@@H](C)C(=O)NCCOS(=O)(=O)O)[C@@]3(C)CC[C@H](OS(=O)(=O)O)C[C@H]23)[C@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)O ZINC000261518812 KF Annotated Anodyne C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8c(nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]31O)C[C@@H]1CC[C@H]3C4=C[C@@H]5O[C@]6(O[C@](C)(CO)C[C@H]6O)[C@@H](C)[C@]5(O)[C@@]4(C)[C@H](O)C[C@@H]3[C@@]1(C)[C@H]8O)O[C@](C)(CO)C[C@H]2O ZINC000261527146 KF Annotated Anodyne CN(CCCOC(=O)C[C@@H]1C=CCC1)[C@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1 ZINC000263590431 KF Annotated Anodyne CN(CCCOC(=O)C[C@H]1C=CCC1)[C@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1 ZINC000263590432 KF Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@]2([C@@H]3CC=CCN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2 ZINC000263591690 KF Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@H]2[C@H](OC(=O)c3ccccc3)[C@H]1[C@]4(OC(C)=O)C[C@H]2OC ZINC000263591898 KF Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@H]1C[C@H]2[C@H](OC(=O)c3ccccc3)[C@H]1[C@]4(OC(C)=O)C[C@H]2OC ZINC000263591899 KF Annotated Anodyne O=C1C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@@H](S(=O)(=O)c1ccccc1)[C@H]2S(=O)(=O)c1ccccc1 ZINC000263608999 KF Annotated Anodyne CC(=O)O[C@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@](O)(CCl)[C@@H]2O)O[C@H]1C ZINC000263614703 KF Annotated Reactive in-vitro CC(=O)O[C@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2O[C@](C)(O)C[C@@](O)(CCl)[C@@H]2O)O[C@H]1C ZINC000263614704 KF Annotated Reactive in-vitro CC(=O)O[C@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2O[C@](C)(O)C[C@@](O)(CCl)[C@@H]2O)O[C@@H]1C ZINC000263614705 KF Annotated Reactive in-vitro CC(=O)O[C@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@](O)(CCl)[C@@H]2O)O[C@@H]1C ZINC000263614706 KF Annotated Reactive in-vitro CC[C@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@@H]4C[C@H](OC)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000263614761 KF Annotated Anodyne in-vitro N[C@H](O)O[C@@H]1Cc2ccccc2[C@@H]1[C@@H]1CN[C@@](Cc2ccccc2)(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)C1=O ZINC000263620296 KF Annotated Anodyne in-vitro N[C@H](O)O[C@@H]1Cc2ccccc2[C@@H]1[C@H]1CN[C@@](Cc2ccccc2)(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)C1=O ZINC000263620297 KF Annotated Anodyne in-vitro C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCCNC(=N)NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O ZINC000263620568 KF Annotated Mild CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](O)(C3)C2 ZINC000263620739 KF Annotated Anodyne in-vitro CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](O)(C3)C2 ZINC000263620740 KF Annotated Anodyne in-vitro Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OC[C@H]4CCOC4)c2)n(C)c(=O)n3C)c1 ZINC000263621239 KF Annotated Anodyne C=C(C)[C@]12C[C@H](C)[C@@]34O[C@@](/C=C/C=C\CCCCC)(O[C@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@H](O)[C@]1(O)C(=O)C(C)=C[C@@H]14)O2 ZINC000263636158 KF Annotated Mild C=C(C)[C@]12C[C@H](C)[C@@]34O[C@@](/C=C/C=C\CCCCC)(O[C@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000263636159 KF Annotated Mild CC(=O)O[C@@H]1C=C2C[C@@](C)(C(=O)[C@H](O)C3=C(C)[C@H](OC(C)=O)C[C@@H]1C3(C)C)[C@H](O)C[C@@H]2OC(=O)[C@@H](O)[C@H](c1ccccc1)N(C)C ZINC000263637106 KF Annotated Anodyne CC(=O)O[C@@H]1C=C2C[C@@](C)(C(=O)[C@H](O)C3=C(C)[C@H](OC(C)=O)C[C@@H]1C3(C)C)[C@H](O)C[C@@H]2OC(=O)[C@H](O)[C@@H](c1ccccc1)N(C)C ZINC000263637107 KF Annotated Anodyne CC(=O)O[C@@H]1C=C2C[C@@](C)(C(=O)[C@H](O)C3=C(C)[C@H](OC(C)=O)C[C@@H]1C3(C)C)[C@H](O)C[C@@H]2OC(=O)[C@@H](O)[C@@H](c1ccccc1)N(C)C ZINC000263637108 KF Annotated Anodyne CC(=O)O[C@@H]1C=C2C[C@@](C)(C(=O)[C@H](O)C3=C(C)[C@H](OC(C)=O)C[C@@H]1C3(C)C)[C@H](O)C[C@@H]2OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C ZINC000263637109 KF Annotated Anodyne CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@]1(OC(C)=O)C[C@@H](OC)[C@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1cccc(OC)c1 ZINC000263637310 KF Annotated Anodyne CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@H](OC)[C@@H]([C@@H]13)[C@]1(OC(C)=O)C[C@@H](OC)[C@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1cccc(OC)c1 ZINC000263637311 KF Annotated Anodyne CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@]1(OC(C)=O)C[C@@H](OC)[C@]2(O)C[C@@H]4[C@@H]1[C@@H]2OC(=O)c1cccc(OC)c1 ZINC000263637312 KF Annotated Anodyne CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@H](OC)[C@@H]([C@@H]13)[C@]1(OC(C)=O)C[C@@H](OC)[C@]2(O)C[C@@H]4[C@@H]1[C@@H]2OC(=O)c1cccc(OC)c1 ZINC000263637313 KF Annotated Anodyne C=C1C[C@@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@@]46[C@H]([C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@H](OC(=O)/C(C)=C\C)[C@@H]36)N(C)C5 ZINC000263637783 KF Annotated Mild C=C1C[C@@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@@]46[C@H]([C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C/C)[C@@H]36)N(C)C5 ZINC000263637784 KF Annotated Mild C=C1C[C@@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@@]46[C@H]([C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C\C)[C@@H]36)N(C)C5 ZINC000263637785 KF Annotated Mild CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(=N)NN)cc2F)C(=O)N(C)C2CCCC2)cc1 ZINC000026501140 KF Annotated Anodyne in-vivo CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1F)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1 ZINC000026501463 KF Annotated Anodyne in-vivo O=C(NO)c1c(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)ccc2c1OCCO2 ZINC000026503360 KF Annotated Anodyne CN1CCN(Cc2cccc(C(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2)CC1 ZINC000026505767 KF Annotated Reactive CN1CCN(Cc2cccc(C(=O)OC[C@H](NC(=O)C(Cl)Cl)[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2)CC1 ZINC000026505773 KF Annotated Reactive CN1CCN(Cc2cccc(C(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c3ccc([N+](=O)[O-])cc3)c2)CC1 ZINC000026505779 KF Annotated Reactive CN1CCN(Cc2cccc(C(=O)OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c3ccc([N+](=O)[O-])cc3)c2)CC1 ZINC000026505785 KF Annotated Reactive CCCCOC(=O)Nc1cccc(NC(=O)NC(=O)N2CCN(C(=O)CN3C(=O)C(=O)c4cc([N+](=O)[O-])ccc43)CC2)c1 ZINC000026568205 KF Annotated Bother CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C[C@@H]1CC[C@@H]2CCCC[C@@H]2C1)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000026568918 KF Annotated Anodyne CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C[C@H]1CC[C@@H]2CCCC[C@@H]2C1)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000026568921 KF Annotated Anodyne CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C[C@@H]1CC[C@H]2CCCC[C@@H]2C1)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000026568925 KF Annotated Anodyne CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C[C@H]1CC[C@H]2CCCC[C@@H]2C1)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000026568930 KF Annotated Anodyne O=C(OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc(CN2CCOCC2)c1 ZINC000026569811 KF Annotated Reactive O=C(OC[C@@H](NC(=O)C(Cl)Cl)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc(CN2CCOCC2)c1 ZINC000026569814 KF Annotated Reactive O=C(OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc(CN2CCOCC2)c1 ZINC000026569817 KF Annotated Reactive O=C(OC[C@H](NC(=O)C(Cl)Cl)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc(CN2CCOCC2)c1 ZINC000026569820 KF Annotated Reactive COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1COC[C@@]2(C1)OCCN(Cc1n[nH]c(=O)[nH]1)[C@H]2c1ccc(F)cc1 ZINC000026570058 KF Annotated Anodyne COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1COC[C@]2(C1)OCCN(Cc1n[nH]c(=O)[nH]1)[C@H]2c1ccc(F)cc1 ZINC000026570061 KF Annotated Anodyne CC[C@H]1COCCN1N1C(=O)N(N2CCOC[C@H]2CC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 ZINC000026575955 KF Annotated Anodyne CC[C@H]1COCCN1N1C(=O)N(N2CCOC[C@@H]2CC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 ZINC000026575956 KF Annotated Anodyne CN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)s1 ZINC000026576012 KF Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H]([C@H](C)O)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000026576356 KF Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)CNC(=O)/C=C/C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000026576949 KF Annotated Anodyne O=C(O)COc1ccc(C(=O)CNC(=O)c2sc3c(c2Cc2ccccc2)CNCC3)cc1OCC(=O)O ZINC000026577462 KF Annotated Anodyne CN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4ccccc4)cc3)[nH]c2=O)s1 ZINC000026577467 KF Annotated Anodyne CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)S(C)(=O)=O ZINC000026577962 KF Annotated Anodyne COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000026637286 KF Annotated Anodyne COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccccc1 ZINC000026638400 KF Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(-c5cccs5)no4)CC3)c(F)c2)C(=O)O1 ZINC000026639349 KF Annotated Anodyne CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3Cc4ccccc4C3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000026643690 KF Annotated Anodyne COc1ccc(S(=O)(=O)Nc2cc(C(=O)CCCCN3CCC4(CC3)NC(=O)NC4=O)c(OC)cc2OC)cc1 ZINC000026646599 KF Annotated Anodyne CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCSCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000026649249 KF Annotated Anodyne COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000026652708 KF Annotated Anodyne CCOP(=O)(OCC)O[C@]1(C)C(=O)c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2OC)[C@@H]1OC)C(=O)c1c(O)cccc1C3=O ZINC000026654355 KF Annotated Clean CCOP(=O)(OCC)O[C@]1(C)C(=O)c2cc3c(c(O)c2[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2OC)[C@@H]1OC)C(=O)c1c(O)cccc1C3=O ZINC000026654360 KF Annotated Clean CCOP(=O)(OCC)O[C@]1(C)C(=O)c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2OC)[C@@H]1OC)C(=O)c1c(O)cccc1C3=O ZINC000026654365 KF Annotated Clean CCOP(=O)(OCC)O[C@]1(C)C(=O)c2cc3c(c(O)c2[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2OC)[C@@H]1OC)C(=O)c1c(O)cccc1C3=O ZINC000026654370 KF Annotated Clean CCCC[C@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O ZINC000026662044 KF Annotated Anodyne Cc1ccc(=O)n([C@@H](/C(O)=N/S(=O)(=O)c2ccc(Br)cc2)c2ccc3c(c2)OCO3)n1 ZINC000026668533 KF Annotated Mild Cc1ccc(=O)n([C@H](/C(O)=N/S(=O)(=O)c2ccc(Br)cc2)c2ccc3c(c2)OCO3)n1 ZINC000026668538 KF Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@@](C)([C@@H](OC(C)=O)C[C@@H]3OC(C)=O)[C@@H](O)C(=O)C(=C1C)C2(C)C ZINC000026669607 KF Annotated Mild COC(=O)CCCCCCCCOC(=O)/C=C/C[C@@H]1OC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O ZINC000026721691 KF Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(I)cc2)c2ncn([C@@H]3C[C@@H](OC(C)=O)[C@@H](OC(C)=O)O3)c2n1 ZINC000026732791 KF Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(I)cc2)c2ncn([C@H]3C[C@@H](OC(C)=O)[C@@H](OC(C)=O)O3)c2n1 ZINC000026732794 KF Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(I)cc2)c2ncn([C@@H]3C[C@H](OC(C)=O)[C@@H](OC(C)=O)O3)c2n1 ZINC000026732798 KF Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(I)cc2)c2ncn([C@H]3C[C@H](OC(C)=O)[C@@H](OC(C)=O)O3)c2n1 ZINC000026732804 KF Annotated Anodyne CN(C)c1ncnc2c1ncn2CCCCCNC(=O)OCCCCCn1cnc2c(N(C)C)ncnc21 ZINC000026733485 KF Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(Br)cc2)c2ncn([C@@H]3C[C@@H](OC(C)=O)[C@@H](OC(C)=O)O3)c2n1 ZINC000026741415 KF Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(Br)cc2)c2ncn([C@H]3C[C@@H](OC(C)=O)[C@@H](OC(C)=O)O3)c2n1 ZINC000026741420 KF Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(Br)cc2)c2ncn([C@@H]3C[C@H](OC(C)=O)[C@@H](OC(C)=O)O3)c2n1 ZINC000026741425 KF Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(Br)cc2)c2ncn([C@H]3C[C@H](OC(C)=O)[C@@H](OC(C)=O)O3)c2n1 ZINC000026741430 KF Annotated Anodyne CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)c3ncn(CC)c3n2)nc1C ZINC000026747580 KF Annotated Anodyne CN(CCOCCNC(=S)NC(=O)C1=C[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C=C1)Cc1ccccc1 ZINC000026747625 KF Annotated Clean COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCC(=O)NCCn3cnc4c(N)ncnc43)C(=N)N)c2c1 ZINC000026748071 KF Annotated Clean COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)NCCN(C)C)c35)[nH]c2c(OC)c1OC ZINC000026748839 KF Annotated Mild COc1c(Br)c(C(=O)O)c(-c2c3c(c(OC)c(Br)c2C(=O)NCCN2CCNCC2)OCO3)c2c1OCO2 ZINC000026750190 KF Annotated Anodyne COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)N4CCN(C)CC4)c35)[nH]c2c(OC)c1OC ZINC000026751345 KF Annotated Mild COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)OCCS(C)(=O)=O)c35)[nH]c2c(OC)c1OC ZINC000026752830 KF Annotated Mild CN(C)CCCN(C)C[C@H]1CO[C@H]2c3nc4c5ccccc5n(C)c4nc3N(C)C(=O)N2[C@@H](CN(C)CCCN(C)C)O1 ZINC000026752927 KF Annotated Anodyne CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O ZINC000026819052 KF Annotated Mild COC(=O)C[C@@H](NC[C@@H]1Cc2cccc3c(C4=C(c5c[nH]c6cc(F)ccc56)C(=O)NC4=O)cn(c23)C1)C(=O)OC ZINC000026821680 KF Annotated Anodyne COC(=O)C[C@H](NC[C@@H]1Cc2cccc3c(C4=C(c5c[nH]c6cc(F)ccc56)C(=O)NC4=O)cn(c23)C1)C(=O)OC ZINC000026821685 KF Annotated Anodyne COC(=O)C[C@@H](NC[C@H]1Cc2cccc3c(C4=C(c5c[nH]c6cc(F)ccc56)C(=O)NC4=O)cn(c23)C1)C(=O)OC ZINC000026821690 KF Annotated Anodyne COC(=O)C[C@H](NC[C@H]1Cc2cccc3c(C4=C(c5c[nH]c6cc(F)ccc56)C(=O)NC4=O)cn(c23)C1)C(=O)OC ZINC000026821695 KF Annotated Anodyne O=C(O)C[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000026822481 KF Annotated Anodyne CN1CCC(N(C)C[C@H]2CO[C@H]3c4nc5c6ccccc6n(C)c5nc4N(C)C(=O)N3[C@@H](CN(C)C3CCN(C)CC3)O2)CC1 ZINC000026823935 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(C)CCCN(CC(=O)O)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC ZINC000026826844 KF Annotated Anodyne Cc1nc(C[C@H](C)[C@@H](O)C[C@H]2OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]2O)cs1 ZINC000026827504 KF Annotated Anodyne Cc1nc(C[C@@H](C)[C@@H](O)C[C@H]2OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]2O)cs1 ZINC000026827508 KF Annotated Anodyne Cc1nc(C[C@H](C)[C@H](O)C[C@H]2OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]2O)cs1 ZINC000026827512 KF Annotated Anodyne Cc1nc(C[C@@H](C)[C@H](O)C[C@H]2OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]2O)cs1 ZINC000026827517 KF Annotated Anodyne NC(=O)[C@@H]1CCCN1C[C@@H]1Cc2cccc3c(C4=C(c5c[nH]c6cc(F)ccc56)C(=O)NC4=O)cn(c23)C1 ZINC000026831585 KF Annotated Anodyne NC(=O)[C@@H]1CCCN1C[C@H]1Cc2cccc3c(C4=C(c5c[nH]c6cc(F)ccc56)C(=O)NC4=O)cn(c23)C1 ZINC000026831589 KF Annotated Anodyne C[C@H]1C=CC(c2nn(C3=CCCC(C(=O)NCCC[P@](=O)(O)CP(=O)(O)O)=C3)c3ncnc(N)c23)=CC1 ZINC000026832233 KF Annotated Anodyne C[C@@H]1C=CC(c2nn(C3=CCCC(C(=O)NCCC[P@](=O)(O)CP(=O)(O)O)=C3)c3ncnc(N)c23)=CC1 ZINC000026832238 KF Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(NC(C)=O)cc4)CC3)c(F)c2)C(=O)O1 ZINC000026842833 KF Annotated Anodyne O=C1c2ccccc2C(=O)c2c(NC[C@@H](Br)CO)ccc(NC[C@H](Br)CO)c21 ZINC000026849379 KF Annotated Reactive O=C1c2ccccc2C(=O)c2c(NC[C@@H](Br)CO)ccc(NC[C@@H](Br)CO)c21 ZINC000026849385 KF Annotated Reactive O=C1c2ccccc2C(=O)c2c(NC[C@H](Br)CO)ccc(NC[C@H](Br)CO)c21 ZINC000026849392 KF Annotated Reactive COc1cc(/C=C/C(=O)NC2CCC(NC(=O)[C@@H](O)[C@H](N)CC3CCCCC3)CC2)cc(OC)c1OC ZINC000026850389 KF Annotated Anodyne COc1cc(/C=C/C(=O)NC2CCC(NC(=O)[C@@H](O)[C@H](N)CCc3ccccc3)CC2)cc(OC)c1OC ZINC000026937414 KF Annotated Anodyne CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000026937824 KF Annotated Anodyne CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000026937830 KF Annotated Anodyne CCCC[C@@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000026937836 KF Annotated Anodyne CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000026937842 KF Annotated Anodyne Cc1cc(-c2nnn(C)n2)cc(C)c1OCCCCCc1cc(COCCOCCOCCO)no1 ZINC000026952300 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@@H](c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1I ZINC000026955812 KF Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1O[C@@H](c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1I ZINC000026955818 KF Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@H](c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1I ZINC000026955828 KF Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1O[C@H](c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1I ZINC000026955834 KF Annotated Reactive COc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C#N)C(=O)N[C@H]2C(=O)OC(C)(C)C ZINC000026970583 KF Annotated Mild O=C(CCN1CCCC[C@H]1CO)Nc1ccc(NC(=O)CCN2CCCC[C@@H]2CO)c2c1C(=O)c1ccccc1C2=O ZINC000026973111 KF Annotated Clean O=C(CCN1CCCC[C@@H]1CO)Nc1ccc(NC(=O)CCN2CCCC[C@@H]2CO)c2c1C(=O)c1ccccc1C2=O ZINC000026973118 KF Annotated Clean O=C(NCCNCCNCCNC(=O)c1cc(Br)c(Br)[nH]1)c1cc(Br)c(Br)[nH]1 ZINC000026978614 KF Annotated Anodyne CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NC(=O)CSc1nnc(N)s1 ZINC000026992024 KF Annotated Anodyne CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NC(=O)CSc1nnc(N)s1 ZINC000026992031 KF Annotated Anodyne O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)OC(F)(F)O2 ZINC000027079060 KF Annotated Anodyne C[C@@H]1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)c(c32)S1 ZINC000027089818 KF Annotated Anodyne C[C@H]1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)c(c32)S1 ZINC000027089824 KF Annotated Anodyne CNc1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(N)nc(NC)n2)n1 ZINC000027092883 KF Annotated Anodyne CN(C)c1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(N)nc(N(C)C)n2)n1 ZINC000027098114 KF Annotated Anodyne CCOC(=O)CCN1CC(=O)N(C)c2ccc(C#Cc3ccc(C(=N)NC(=O)OCC)cc3)cc2C1=O ZINC000027099597 KF Annotated Mild COc1cccc(C(=O)O[C@H]2C=CC(=O)N3C[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@H]23)c1 ZINC000027099882 KF Annotated Anodyne CN(C)c1nc(NCCCNCCCCCCCCCNCCCNc2nc(N(C)C)nc(N(C)C)n2)nc(N(C)C)n1 ZINC000027100198 KF Annotated Anodyne CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(O[C@H]3CN[C@H](C(=O)O)C3)c2F)c1 ZINC000027102458 KF Annotated Anodyne COc1cccc(C(=O)O[C@H]2C=CC(=O)N3C[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@H]23)c1 ZINC000027102876 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](C)C1 ZINC000027104361 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](C)C1 ZINC000027104365 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](C)[C@@H](O)[C@@H](NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1 ZINC000027104369 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](C)[C@@H](O)[C@@H](NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1 ZINC000027104374 KF Annotated Clean COc1cc2nc3c(c4c2c(c1OC)N(C(=O)CN1CCN(C)CC1)CC4)CCc1cc(OCCCN)ccc1-3 ZINC000027190465 KF Annotated Anodyne COc1cc2nc3c(c4c2c(c1OC)N(C(=O)CN1CCN(C)CC1)CC4)Cc1cc(OCCCN)ccc1-3 ZINC000027190693 KF Annotated Anodyne C=CCO[C@H]1[C@H](O)[C@H](Oc2ccc(I)cc2)O[C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000027191123 KF Annotated Mild C=CCO[C@H]1[C@H](O)[C@H](Oc2ccc(I)cc2)O[C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H]1O ZINC000027191128 KF Annotated Mild C=CCO[C@H]1[C@H](O)[C@H](Oc2ccc(I)cc2)O[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000027191133 KF Annotated Mild C=CCO[C@@H]1[C@@H](O)[C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@@H](Oc2ccc(I)cc2)[C@H]1O ZINC000027191139 KF Annotated Mild O=C(NC[C@@H](C(=O)O)S(=O)(=O)c1c(Cl)cccc1Cl)C1=NOC2(CCC(CNc3ncc[nH]3)CC2)C1 ZINC000027214949 KF Annotated Anodyne CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3ccc(CN(C)C(C)C)c(Br)c3)[C@@H]12 ZINC000027306354 KF Annotated Anodyne C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000027311621 KF Annotated Mild in-vitro biogenic COC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)c1cccc(-c2c3cc(N)ccc3c3ccc(N)cc3[n+]2C)c1 ZINC000027327318 KF Annotated Mild COC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)c1cccc(-c2c3cc(N)ccc3c3ccc(N)cc3[n+]2C)c1 ZINC000027327323 KF Annotated Mild O=S1(=O)N(Cc2cccc(CCO)c2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1cccc(CCO)c1 ZINC000027329575 KF Annotated Anodyne O=S1(=O)N(Cc2ccc(CO)cc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccc(CO)cc1 ZINC000027329895 KF Annotated Anodyne COC(=O)c1cn2c3c(c(N4CCN(c5ccc(N6C[C@H](CNC(C)=O)OC6=O)cc5F)CC4)c(F)cc3c1=O)OC[C@@H]2C ZINC000027417933 KF Annotated Anodyne COC(=O)c1cn2c3c(c(N4CCN(c5ccc(N6C[C@H](CNC(C)=O)OC6=O)cc5F)CC4)c(F)cc3c1=O)OC[C@H]2C ZINC000027417938 KF Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(O[C@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 ZINC000027418315 KF Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N[C@@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 ZINC000027422448 KF Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(O[C@@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 ZINC000027423900 KF Annotated Anodyne CCOC(=O)c1cn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)c2cc(N3CCN(C)CC3)c(F)cc2c1=O ZINC000027426509 KF Annotated Anodyne COc1cc(O)c(/C=N/CCCNCCNCCC/N=C/c2c(O)cc(OC)cc2OC)c(OC)c1 ZINC000027439361 KF Annotated Mild C=CCO[C@@H]1[C@H](OC(C)=O)[C@H](Oc2ccc(I)cc2)O[C@@H](COS(=O)(=O)c2cccs2)[C@H]1O ZINC000027440375 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000027517694 KF Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000027517695 KF Annotated Reactive NS(=O)(=O)c1cc(S(N)(=O)=O)c(/N=C(\O)c2c(F)c(F)c(F)c(F)c2F)c(Cl)c1Cl ZINC000027521687 KF Annotated Mild CC(=O)c1ccc(N2CCN(c3nnnc4c3sc3nc(N5CCOCC5)c(C#N)cc34)CC2)cc1 ZINC000027525275 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000027527002 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(C)=O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000027527003 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)C[C@@H](C)O1 ZINC000027548574 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)C[C@@H](C)O1 ZINC000027548578 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)C[C@@H](C)O1 ZINC000027548581 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)C[C@@H](C)O1 ZINC000027548584 KF Annotated Mild Cc1oc(=O)oc1COC(=O)N1CCC(CC[C@@H]2CCCN(CC(=O)C[C@H](C)CC(=O)O)C2=O)CC1 ZINC000027552754 KF Annotated Anodyne CCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1 ZINC000027632537 KF Annotated Anodyne CCc1nnnn1CC(I)=C(I)I ZINC000027636704 KF Annotated Anodyne COc1cc2c3c(n(CCCNCCCNC(C)(C)CO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000027637600 KF Annotated Clean CCc1nnn(CC(I)=C(I)I)n1 ZINC000027638631 KF Annotated Anodyne O=[N+]([O-])c1ncnn1CC(I)=C(I)I ZINC000027639622 KF Annotated Bother CCOCCc1nnnn1CC(I)=C(I)I ZINC000027641535 KF Annotated Anodyne CCOCCc1nnn(CC(I)=C(I)I)n1 ZINC000027645592 KF Annotated Anodyne CO[C@@]12O[C@@H]3[C@H](OCCO)[C@H](OCC(=O)O)O[C@H](COCC(C)C)[C@H]3O[C@@]1(OC)c1ccccc1-c1ccccc12 ZINC000027645669 KF Annotated Anodyne CO[C@@]12O[C@@H]3[C@H](OCCO)[C@@H](OCC(=O)O)O[C@H](COCC(C)C)[C@H]3O[C@@]1(OC)c1ccccc1-c1ccccc12 ZINC000027645676 KF Annotated Anodyne CO[C@]12CCCC[C@@]1(OC)O[C@@H]1[C@H](O2)[C@@H](OCc2ccccc2)[C@H](OCC(=O)O)O[C@@H]1COC(C)C ZINC000027646683 KF Annotated Anodyne CO[C@]12CCCC[C@]1(OC)O[C@H]1[C@@H](O2)[C@@H](COC(C)C)O[C@@H](OCC(=O)O)[C@@H]1OCc1ccccc1 ZINC000027646688 KF Annotated Anodyne CO[C@]12CCCC[C@@]1(OC)O[C@H]1[C@H](O2)[C@@H](OCc2ccccc2)[C@H](OCC(=O)O)O[C@@H]1COC(C)C ZINC000027646694 KF Annotated Anodyne CO[C@]12CCCC[C@]1(OC)O[C@H]1[C@H](O2)[C@@H](OCc2ccccc2)[C@H](OCC(=O)O)O[C@@H]1COC(C)C ZINC000027646699 KF Annotated Anodyne CCO/C(O)=C1\C(COCC/N=C(\NC#N)NCCN(C)C)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000027650661 KF Annotated Mild CCO/C(O)=C1\C(COCC/N=C(\NC#N)NCCN(C)C)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000027650666 KF Annotated Mild CC(=O)O[C@H]1/C=C\[C@@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@@H](O)C(CC#N)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000027721896 KF Annotated Mild NS(=O)(=O)c1cc(S(N)(=O)=O)c(NCc2cc(=O)oc3cc(Cl)ccc23)c(Cl)c1Cl ZINC000027739789 KF Annotated Anodyne C[C@@H](NC(=O)CCN1CCOCC1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027744868 KF Annotated Anodyne CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C ZINC000027846322 KF Annotated Anodyne CC(C)c1cc(O)cc2c1C(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N3CCN(C)CC3)c1Cl)S2(=O)=O ZINC000027853467 KF Annotated Anodyne C=C1C[C@H]2C(=O)Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(=O)N5)c(OC)cc3C(=O)N2C1 ZINC000027867845 KF Annotated Mild CCOC(=O)c1cc(C(=O)OCC)n(CCN2CCC(C(=O)OC)(N(C(=O)CC)c3ccccc3)CC2)n1 ZINC000027978920 KF Annotated Anodyne CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2c(=O)c3ccccc3n(CC)c2=O)CC1 ZINC000027982109 KF Annotated Anodyne CCOC(=O)c1ncn(CCN2CCC(C(=O)OC)(N(C(=O)CC)c3ccccc3)CC2)c1C(=O)OCC ZINC000027987473 KF Annotated Anodyne CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cc(I)cn2)CC1 ZINC000027987684 KF Annotated Anodyne CC[C@@H](NC(=O)c1ccc(C(=N)N2CCOCC2)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 ZINC000027989637 KF Annotated Anodyne CC[C@@H](NC(=O)c1ccc(C(=N)N2CCN(C)CC2)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 ZINC000027992714 KF Annotated Anodyne O=C1c2ccccc2C(=O)N1CO/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/OCN3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000027995015 KF Annotated Mild CC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000027999199 KF Annotated Reactive O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2cc(O)c(O)cc2[C@H](c2ccc(O)c(O)c2)[C@H]1C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O ZINC000028000860 KF Annotated Clean O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O ZINC000028002419 KF Annotated Clean in-vitro biogenic N[C@@H](CO)C(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1 ZINC000028003007 KF Annotated Anodyne N[C@@H](CO)C(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1 ZINC000028003012 KF Annotated Anodyne COC1(OC)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC/C(C)=C/[C@H]1O)[S@@](=O)SC(=O)[C@]2(C)O ZINC000028006046 KF Annotated Reactive CCS(=O)(=O)NCCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC ZINC000028020781 KF Annotated Anodyne CO[C@@H](C)C(=O)OCC1(N(C(=O)[C@@H](C)OC)c2ccccc2)CCN(CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000028092540 KF Annotated Anodyne CO[C@H](C)C(=O)OCC1(N(C(=O)[C@@H](C)OC)c2ccccc2)CCN(CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000028092546 KF Annotated Anodyne CO[C@@H](C)C(=O)OCC1(N(C(=O)[C@H](C)OC)c2ccccc2)CCN(CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000028092551 KF Annotated Anodyne CO[C@@H](C)C(=O)N(c1ccccc1)C1(COC(=O)[C@@H](C)OC)CCN(CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000028092557 KF Annotated Anodyne CN1c2cccnc2N(C)c2nc(CNCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028096746 KF Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028096752 KF Annotated Clean O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1 ZINC000028105998 KF Annotated Clean COC(=O)COc1cc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(C(=O)OC)c24)ccc1OC ZINC000028110522 KF Annotated Mild COC(=O)C[C@@](O)(CCCC(C)(C)O)C(=O)O[C@H]1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4 ZINC000028112111 KF Annotated Anodyne COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4 ZINC000028112117 KF Annotated Anodyne COC(=O)C[C@@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4 ZINC000028112122 KF Annotated Anodyne COC(=O)c1ccccc1NC(=O)CN(C)C(=O)[C@H]1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000028113110 KF Annotated Mild O=C(CN1C(=O)/C(=C2\SC(=S)N(CC(=O)Nc3ccc(C(=O)O)cc3)C2=O)SC1=S)Nc1ccc(C(=O)O)cc1 ZINC000028114920 KF Annotated Clean COc1cccc(-n2c(=O)n(CC[C@H](N)c3ccccc3)c(=O)n(Cc3c(F)cccc3F)c2=O)c1F ZINC000028115521 KF Annotated Anodyne O=C(O)c1cc(N2C(=O)c3ccc(OC4=C[C@H]5C(=O)N(c6ccc(O)c(C(=O)O)c6)C(=O)[C@H]5C=C4)cc3C2=O)ccc1O ZINC000028116404 KF Annotated Anodyne Cn1cncc1CN1C[C@@H](N(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028132480 KF Annotated Mild Cn1cncc1CN1C[C@H](N(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028132486 KF Annotated Mild Cn1cc(S(=O)(=O)N(Cc2ccsc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cn1 ZINC000028132493 KF Annotated Mild Cn1cc(S(=O)(=O)N(Cc2ccsc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cn1 ZINC000028132500 KF Annotated Mild CN(C)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)CCCCOc3c4occc4cc4ccc(=O)oc34)cn2C)cn1C ZINC000028228496 KF Annotated Anodyne COc1ccc2c(c1Cl)CN(S(=O)(=O)NS(=O)(=O)N1CCc3ccc(OC)c(Cl)c3C1)CC2 ZINC000028241271 KF Annotated Anodyne CCCCOP(=O)(N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCCCC ZINC000028256538 KF Annotated Anodyne CCCCOP(=O)(N[C@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCCCC ZINC000028256544 KF Annotated Anodyne CCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000028259327 KF Annotated Clean CCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000028259333 KF Annotated Clean CCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000028259338 KF Annotated Clean CCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000028259344 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000028259686 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000028259693 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000028259700 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000028259706 KF Annotated Clean COc1ccc(CN(C)c2nc(NCCO)nc3c(N(C)Cc4ccc(OC)c(OC)c4)nc(NCCO)nc23)cc1OC ZINC000028345554 KF Annotated Anodyne Cn1cncc1CN1C[C@@H](N(CC(=O)OC(C)(C)C)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21 ZINC000028346019 KF Annotated Mild Cn1cncc1CN1C[C@H](N(CC(=O)OC(C)(C)C)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21 ZINC000028346025 KF Annotated Mild O=C(O)CCC(=O)N(CCCN1CCN(CCC/N=C2\C=CN[C@@H]3C=C(Cl)C=C[C@H]23)CC1)CC1CC1 ZINC000028347387 KF Annotated Mild O=C(O)CCC(=O)N(CCCN1CCN(CCC/N=C2\C=CN[C@H]3C=C(Cl)C=C[C@H]23)CC1)CC1CC1 ZINC000028347392 KF Annotated Mild O=C(O)CCC(=O)N(CCCN1CCN(CCC/N=C2\C=CN[C@@H]3C=C(Cl)C=C[C@@H]23)CC1)CC1CC1 ZINC000028347400 KF Annotated Mild O=C(O)CCC(=O)N(CCCN1CCN(CCC/N=C2\C=CN[C@H]3C=C(Cl)C=C[C@@H]23)CC1)CC1CC1 ZINC000028347406 KF Annotated Mild COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@](C)(CC[C@]45OC(=O)[C@](OC)(C(=O)[C@@]42C)C5(C)C)O3)cc1 ZINC000028348086 KF Annotated Anodyne Cn1cnc(S(=O)(=O)N(Cc2ccsc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028353812 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccsc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028353821 KF Annotated Mild O=C(CCCO)N(CCCN1CCN(CCC/N=C2\C=CN[C@@H]3C=C(Cl)C=C[C@H]23)CC1)CC1CC1 ZINC000028357284 KF Annotated Mild O=C(CCCO)N(CCCN1CCN(CCC/N=C2\C=CN[C@H]3C=C(Cl)C=C[C@H]23)CC1)CC1CC1 ZINC000028357292 KF Annotated Mild O=C(CCCO)N(CCCN1CCN(CCC/N=C2\C=CN[C@@H]3C=C(Cl)C=C[C@@H]23)CC1)CC1CC1 ZINC000028357300 KF Annotated Mild O=C(CCCO)N(CCCN1CCN(CCC/N=C2\C=CN[C@H]3C=C(Cl)C=C[C@@H]23)CC1)CC1CC1 ZINC000028357308 KF Annotated Mild Cn1cc(S(=O)(=O)N(Cc2ccccc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cn1 ZINC000028358733 KF Annotated Mild Cn1cc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cn1 ZINC000028358740 KF Annotated Mild CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CCNS(C)(=O)=O)S3(=O)=O)CC2)CC1 ZINC000028364335 KF Annotated Anodyne CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C[C@@H](N)Cc3ccccc3)[C@@H](Cc3ccccc3)C2)c1 ZINC000028373408 KF Annotated Anodyne CN1CCN=C1c1ccc(C(=O)N[C@H](CC(=O)Nc2ccc(Br)cn2)C(=O)N2CCCCC2)cc1 ZINC000028375498 KF Annotated Anodyne O=C(O)C[C@@H](NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2 ZINC000028379862 KF Annotated Anodyne O=C(O)C[C@H](NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2 ZINC000028379870 KF Annotated Anodyne COc1ccc(N(C(=O)NC(C)C)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028385272 KF Annotated Anodyne COc1ccc(N(C(=O)NC(C)C)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028385279 KF Annotated Anodyne CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@H](N)Cc3ccccc3)[C@@H](Cc3ccccc3)C2)c1 ZINC000028386169 KF Annotated Anodyne CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@H](N)Cc3ccccc3)[C@H](Cc3ccccc3)C2)c1 ZINC000028386175 KF Annotated Anodyne CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@@H](N)Cc3ccccc3)[C@@H](Cc3ccccc3)C2)c1 ZINC000028387386 KF Annotated Anodyne CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@@H](N)Cc3ccccc3)[C@H](Cc3ccccc3)C2)c1 ZINC000028387392 KF Annotated Anodyne O=C(CN1CCCN(CC[C@@](O)(c2ccccc2)c2cccc(O)c2)CC1)NNC(=O)c1cccs1 ZINC000028388537 KF Annotated Reactive O=C(CN1CCCN(CC[C@](O)(c2ccccc2)c2cccc(O)c2)CC1)NNC(=O)c1cccs1 ZINC000028388543 KF Annotated Reactive CN(C)CCCOc1ccc([C@@H](NC(=O)c2ccc(-c3cccc(NC(=O)c4ccc5[nH]c(=O)c(=O)[nH]c5c4)c3)o2)C(=O)N2CCNCC2)cc1 ZINC000028390251 KF Annotated Anodyne CN(C)CCCOc1ccc([C@H](NC(=O)c2ccc(-c3cccc(NC(=O)c4ccc5[nH]c(=O)c(=O)[nH]c5c4)c3)o2)C(=O)N2CCNCC2)cc1 ZINC000028390257 KF Annotated Anodyne Cc1csc(C(=O)NNC(=O)CN2CCCN(CC[C@@](O)(c3ccccc3)c3cccc(O)c3)CC2)c1 ZINC000028392446 KF Annotated Reactive CN(C)CCCOc1ccc([C@@H](NC(=O)c2ccc(-c3cccc(NS(=O)(=O)c4ccc5[nH]c(=O)c(=O)[nH]c5c4)c3)o2)C(=O)N2CCNCC2)cc1 ZINC000028456410 KF Annotated Anodyne CN(C)CCCOc1ccc([C@H](NC(=O)c2ccc(-c3cccc(NS(=O)(=O)c4ccc5[nH]c(=O)c(=O)[nH]c5c4)c3)o2)C(=O)N2CCNCC2)cc1 ZINC000028456413 KF Annotated Anodyne CC(=O)N[C@H](CSC(=O)NC1CCC(CC2CCC(NC(=O)SC[C@H](NC(C)=O)C(=O)O)CC2)CC1)C(=O)O ZINC000028464491 KF Annotated Anodyne CC(=O)N[C@H](CSC(=O)NC1CCC(CC2CCC(NC(=O)SC[C@@H](NC(C)=O)C(=O)O)CC2)CC1)C(=O)O ZINC000028464496 KF Annotated Anodyne CC(=O)N[C@@H](CSC(=O)NC1CCC(CC2CCC(NC(=O)SC[C@H](NC(C)=O)C(=O)O)CC2)CC1)C(=O)O ZINC000028464501 KF Annotated Anodyne O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@@H](CO)C(F)(F)[C@H](O)[C@@H]1O ZINC000028472843 KF Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)C(F)(F)[C@H](O)[C@@H]1O ZINC000028472846 KF Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@H]1O[C@@H](CO)C(F)(F)[C@H](O)[C@@H]1O ZINC000028472849 KF Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@H]1O[C@H](CO)C(F)(F)[C@H](O)[C@@H]1O ZINC000028472852 KF Annotated Bother NC[C@@H]1O[C@@H](n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)NC4=O)[C@@H](O)[C@@H](O)[C@@H]1F ZINC000028475671 KF Annotated Bother NC[C@H]1O[C@@H](n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)NC4=O)[C@@H](O)[C@@H](O)[C@@H]1F ZINC000028475674 KF Annotated Bother NC[C@@H]1O[C@H](n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)NC4=O)[C@@H](O)[C@@H](O)[C@@H]1F ZINC000028475677 KF Annotated Bother NC[C@H]1O[C@H](n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)NC4=O)[C@@H](O)[C@@H](O)[C@@H]1F ZINC000028475680 KF Annotated Bother N#CN/C(=N/c1cc[n+](COC(=O)NCCCN)cc1)NCCCCCCOc1ccc(Cl)cc1 ZINC000028475824 KF Annotated Mild CCOC(=O)/C(=C(\COC(=O)[C@@H](N)CCCCN)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(F)c1 ZINC000028476308 KF Annotated Anodyne NC(=O)c1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2nnnc(O)c12 ZINC000028520335 KF Annotated Anodyne Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(C(N)=O)c(C(N)=O)c3[N+](=O)[O-])C[C@@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000028521130 KF Annotated Bother CC[C@]1(C)O[C@@]2(OC[C@@H](COC(=O)CCC(=O)O)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1 ZINC000028523450 KF Annotated Anodyne CC[C@]1(C)O[C@]2(OC[C@@H](COC(=O)CCC(=O)O)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1 ZINC000028523451 KF Annotated Anodyne CC[C@]1(C)O[C@@]2(OC[C@H](COC(=O)CCC(=O)O)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1 ZINC000028523452 KF Annotated Anodyne CC[C@]1(C)O[C@]2(OC[C@H](COC(=O)CCC(=O)O)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1 ZINC000028523453 KF Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCC(N(C(C)=O)c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000028525560 KF Annotated Bother CO[C@@H]1O[C@@H](CS(=O)(=O)Oc2ccc(C[C@@H](CC[C@@H](O)c3ccc(F)cc3)CNc3ccc(F)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028525992 KF Annotated Anodyne CO[C@H]1O[C@@H](CS(=O)(=O)Oc2ccc(C[C@@H](CC[C@@H](O)c3ccc(F)cc3)CNc3ccc(F)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028525993 KF Annotated Anodyne CO[C@@H]1O[C@H](CS(=O)(=O)Oc2ccc(C[C@@H](CC[C@@H](O)c3ccc(F)cc3)CNc3ccc(F)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028525994 KF Annotated Anodyne CO[C@H]1O[C@H](CS(=O)(=O)Oc2ccc(C[C@@H](CC[C@@H](O)c3ccc(F)cc3)CNc3ccc(F)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028525995 KF Annotated Anodyne COc1cc(-c2cc(SC)n(-c3nc(NCCCN4CCOCC4)nc(NCCCN4CCOCC4)n3)n2)cc(OC)c1OC ZINC000028528856 KF Annotated Anodyne COc1ccc(-c2cc(SC)n(-c3nc(NCCCN4CCOCC4)nc(NCCCN4CCOCC4)n3)n2)cc1OC ZINC000028528974 KF Annotated Anodyne CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1CCS[S@]1=O)C(C)C ZINC000028530987 KF Annotated Reactive CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@H]1CCS[S@]1=O)C(C)C ZINC000028530989 KF Annotated Reactive CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1CCS[S@@]1=O)C(C)C ZINC000028530991 KF Annotated Reactive CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@H]1CCS[S@@]1=O)C(C)C ZINC000028530993 KF Annotated Reactive COC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)[C@@H]1C[C@@]3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@@H]2OC(=O)C[C@@H]2O[C@H]1C ZINC000028537579 KF Annotated Mild Cc1cc2c(=O)c3c(O)c4c(c(O)c3c(=O)c2c2c(=O)c3c(O)c5c(c(O)c3c(=O)c12)[C@@H]1OC(=O)C[C@@H]1O[C@H]5C)[C@H]1OC(=O)C[C@H]1O[C@@H]4C ZINC000028539619 KF Annotated Bother CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)OCc1ccccc1 ZINC000028567635 KF Annotated Anodyne Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCCN1CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC1)O2 ZINC000028567829 KF Annotated Clean Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCCN1CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC1)O2 ZINC000028567830 KF Annotated Clean CN(C)Cc1c[nH]c2c(c(-c3ccnc(N)n3)c3cc(-c4ccnc(N)n4)nc(NCc4ccccc4)n32)c1=O ZINC000028568227 KF Annotated Anodyne COc1ccnc2c1c(-c1ccnc(N)n1)c1cc(C(=O)NCCN(C)C)nc(NCc3ccccc3)n12 ZINC000028568599 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N=[N+]=[N-])[C@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)O1 ZINC000028569901 KF Annotated Clean CC(C)CCn1c(Cn2c(=O)n(Cc3ccc(Cn4c(=O)ccn(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c4=O)cc3)c3ccccc32)nc2ccccc21 ZINC000028570302 KF Annotated Anodyne OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](CCCCCCCCCCCCCCCCCCCC[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]2O)[C@H]1O ZINC000028570970 KF Annotated Anodyne OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](CCCCCCCCCCCCCCCCCCCC[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]2O)[C@H]1O ZINC000028570971 KF Annotated Anodyne OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](CCCCCCCCCCCCCCCCCCCC[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2O)[C@H]1O ZINC000028570972 KF Annotated Anodyne OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](CCCCCCCCCCCCCCCCCCCC[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2O)[C@H]1O ZINC000028570973 KF Annotated Anodyne CSCC[C@H](NC(=O)CN1C(=O)N(Cc2cnc[nH]2)C(=O)[C@@]1(C)c1cccc2ccccc12)C(=O)O ZINC000028571120 KF Annotated Anodyne CSCC[C@H](NC(=O)CN1C(=O)N(Cc2cnc[nH]2)C(=O)[C@]1(C)c1cccc2ccccc12)C(=O)O ZINC000028571121 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N=[N+]=[N-])[C@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](C)O1 ZINC000028571137 KF Annotated Clean CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)c1ccccc1 ZINC000028571265 KF Annotated Anodyne CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)c1ccccc1 ZINC000028571266 KF Annotated Anodyne CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccccc1 ZINC000028571588 KF Annotated Anodyne CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccccc1 ZINC000028571589 KF Annotated Anodyne CCCC[C@@H](NC(=O)[C@@H]1[C@@H]2C[C@@H]([C@H]3C[C@H]32)N1C(=O)[C@@H](NC(=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000028571858 KF Annotated Anodyne CCCC[C@H](NC(=O)[C@@H]1[C@@H]2C[C@@H]([C@H]3C[C@H]32)N1C(=O)[C@@H](NC(=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000028571859 KF Annotated Anodyne COC(=O)[C@H](CCSC)NC(=O)CN1C(=O)N(CCc2c[nH]cn2)C(=O)[C@@]1(C)c1cccc2ccccc12 ZINC000028572339 KF Annotated Anodyne COC(=O)[C@H](CCSC)NC(=O)CN1C(=O)N(CCc2c[nH]cn2)C(=O)[C@]1(C)c1cccc2ccccc12 ZINC000028572340 KF Annotated Anodyne Nc1nc(N2CCN3C[C@@H](CN(Cc4ccccn4)Cc4ccccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 ZINC000028604339 KF Annotated Anodyne Nc1nc(N2CCN3C[C@H](CN(Cc4cccnc4)Cc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 ZINC000028604367 KF Annotated Anodyne CCNCCCCNCCCCNCCCCNC/C=C/CNCCCCNCCCCNCCCCNCC ZINC000028635084 KF Annotated Anodyne CC(C)C[C@H](NC(=O)[C@@]1(Cc2ccsc2C(=O)O)Cc2ccccc2N1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O ZINC000028635217 KF Annotated Anodyne CC(C)C[C@H](NC(=O)[C@]1(Cc2ccsc2C(=O)O)Cc2ccccc2N1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O ZINC000028635220 KF Annotated Anodyne CC(C)C[C@H](NC(=O)[C@@]1(Cc2ccsc2C(=O)O)Cc2ccccc2N1)C(=O)N[C@H](CC(F)F)C(=O)C(=O)O ZINC000028635223 KF Annotated Anodyne CC(C)C[C@H](NC(=O)[C@]1(Cc2ccsc2C(=O)O)Cc2ccccc2N1)C(=O)N[C@H](CC(F)F)C(=O)C(=O)O ZINC000028635226 KF Annotated Anodyne CCNCCCCNCCCCNCCCCNC/C=C\CNCCCCNCCCCNCCCCNCC ZINC000028635352 KF Annotated Anodyne Nc1nc(N2CCN3C[C@@H](CN(Cc4ccco4)Cc4ccco4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 ZINC000028636920 KF Annotated Anodyne CCCCCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]1C ZINC000028638382 KF Annotated Anodyne in-vitro C[C@H]1C(c2cn3cnc(C(=O)c4ccc[n+](Cc5ccccc5)c4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000028642497 KF Annotated Anodyne COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC ZINC000028642698 KF Annotated Bother C=C[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@@]2(C)C(=O)[C@](CCC(=O)O)(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000028642761 KF Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@@]2(C)C(=O)[C@](CCC(=O)O)(CC[C@@H]2C)[C@@H](C)[C@@H]1O ZINC000028642763 KF Annotated Mild O=C1C(Br)=C[C@@]2(Br)[C@H]([C@@H]3C(Br)=C[C@@]2(Br)C(=O)[C@]32CO2)[C@@]12CO2 ZINC000028652076 KF Annotated Mild O=C1[C@@]2(Br)C=C(Br)[C@H]([C@H]3[C@]2(Br)C=C(Br)C(=O)[C@]32CO2)[C@@]12CO2 ZINC000028652080 KF Annotated Mild COC(=O)[C@@H]1Cc2c[nH]c3c(cccc23)-c2ccc(cc2OC)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1 ZINC000028652939 KF Annotated Anodyne CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(CSC(=N)N)c1 ZINC000028653030 KF Annotated Anodyne CC[C@@H](C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](C(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O ZINC000028701654 KF Annotated Anodyne CC[C@H](C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](C(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O ZINC000028701656 KF Annotated Anodyne in-vitro CC[C@@H](C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(N)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O ZINC000028701658 KF Annotated Anodyne CC[C@H](C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(N)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O ZINC000028701660 KF Annotated Anodyne in-vitro CN(CCCCCl)[P@](=O)(OCc1ccc([N+](=O)[O-])o1)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O ZINC000028703588 KF Annotated Reactive CN(CCCCCl)[P@@](=O)(OCc1ccc([N+](=O)[O-])o1)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O ZINC000028703590 KF Annotated Reactive N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3CCC[C@@H](O)C3)n2)C1 ZINC000028703939 KF Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3CCC[C@H](O)C3)n2)C1 ZINC000028703941 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@@H](N)C[C@@H](N)C4)nc(N4CCC[C@@H](O)C4)n3)cc2O)cc1 ZINC000028703949 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4CCC(C(N)=O)CC4)nc(N4C[C@@H](N)C[C@@H](N)C4)n3)cc2O)cc1 ZINC000028703977 KF Annotated Anodyne COC(=O)N[C@@H](CO)C(=O)N1CCN(n2c([C@@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1 ZINC000028705754 KF Annotated Anodyne COC(=O)N[C@@H](CO)C(=O)N1CCN(n2c([C@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1 ZINC000028705757 KF Annotated Anodyne CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@H](CO)Cc2cc(F)cc(F)c2)cc(NC[C@H]2C[C@@H]2C)n1 ZINC000028706456 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@@](C)(O)[C@@H](C)[C@H]2O[C@@]13CC(OC)=C(OC)C(=O)[C@@]31COc3c4c(cc2c31)OCO4 ZINC000028707404 KF Annotated Mild C/C=C(\C)C(=O)O[C@H]1[C@@](C)(O)[C@@H](C)[C@H]2O[C@@]13CC(OC)=C(OC)C(=O)[C@]31COc3c4c(cc2c31)OCO4 ZINC000028707405 KF Annotated Mild C/C=C(\C)C(=O)O[C@H]1[C@@](C)(O)[C@@H](C)[C@H]2O[C@@]13CC(=O)C(OC)=C(OC)[C@@]31COc3c4c(cc2c31)OCO4 ZINC000028707406 KF Annotated Mild C/C=C(\C)C(=O)O[C@H]1[C@@](C)(O)[C@@H](C)[C@H]2O[C@@]13CC(=O)C(OC)=C(OC)[C@]31COc3c4c(cc2c31)OCO4 ZINC000028707408 KF Annotated Mild COc1nc2[nH]cc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCn2c(cnc2-c2ccc(F)cc2F)C1 ZINC000028708626 KF Annotated Anodyne COc1nc2[nH]cc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCc2c(cnn2-c2ccccc2Cl)C1 ZINC000028708668 KF Annotated Anodyne Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1 ZINC000028710124 KF Annotated Anodyne CC1(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)CCCCC1 ZINC000028710128 KF Annotated Anodyne COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)CC(C)(C)C)c1 ZINC000028710178 KF Annotated Anodyne COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)OCc2ccccc2)c1 ZINC000028710182 KF Annotated Anodyne COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)CC(C)(C)C)c1 ZINC000028710183 KF Annotated Anodyne CN1CCN(CCC[C@@H](O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)CC1 ZINC000028711444 KF Annotated Anodyne CN1CCN(CCC[C@H](O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)CC1 ZINC000028711445 KF Annotated Anodyne CN1CCN(CCCC(=O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)CC1 ZINC000028711461 KF Annotated Anodyne O=C(O)CCNc1nc(Cc2nnc(SCC(=O)N/N=C\c3ccccc3)n2NC(=O)c2ccccc2)cs1 ZINC000028712166 KF Annotated Reactive O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(F)c1 ZINC000028712340 KF Annotated Anodyne O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(F)c1 ZINC000028712341 KF Annotated Anodyne O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c(F)c1 ZINC000028712346 KF Annotated Anodyne O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(F)c1 ZINC000028712347 KF Annotated Anodyne O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c(F)c1 ZINC000028712348 KF Annotated Anodyne COc1ccc(/C(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)=N/O)cc1 ZINC000028712706 KF Annotated Mild CC(=O)O[C@H]1CO[C@@H](Sc2nnc3sc(-c4ccc(Cl)cc4)nn23)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000028712783 KF Annotated Anodyne CC(=O)O[C@H]1CO[C@@H](n2nc3sc(-c4ccc(Cl)cc4)nn3c2=S)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000028712787 KF Annotated Anodyne O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@@H](F)CN2)c1)c1cc(Cl)cc(Br)c1O ZINC000028714216 KF Annotated Clean O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Br)cc(Cl)c1O ZINC000028714250 KF Annotated Clean O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@@H](F)CN2)c1)c1cc(Br)cc(Cl)c1O ZINC000028714271 KF Annotated Clean O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@@H](F)CN2)c1)c1cc(Br)cc(Br)c1 ZINC000028714312 KF Annotated Anodyne O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@@H](F)CN2)c1)c1cc(Br)cc(I)c1 ZINC000028714318 KF Annotated Anodyne CN(CCNc1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13)C(=O)OCc1ccccc1 ZINC000028756915 KF Annotated Clean C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(Cl)c(OCCSC(=N)N)oc(=O)c2c1 ZINC000028757591 KF Annotated Anodyne CCc1ccccc1[C@@H]1Cc2cc(OC(=O)[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)c(CCCOc3ccccc3)cc2O1 ZINC000028760174 KF Annotated Anodyne CCc1ccccc1[C@H]1Cc2cc(OC(=O)[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)c(CCCOc3ccccc3)cc2O1 ZINC000028760176 KF Annotated Anodyne CCc1ccccc1[C@@H]1Cc2cc(OC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)c(CCCOc3ccccc3)cc2O1 ZINC000028760178 KF Annotated Anodyne CCc1ccccc1[C@H]1Cc2cc(OC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)c(CCCOc3ccccc3)cc2O1 ZINC000028760180 KF Annotated Anodyne CCNC(=S)N/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O ZINC000028762595 KF Annotated Mild COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OCCCCNC(=O)OC(C)(C)C ZINC000028763020 KF Annotated Anodyne COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC/C=C/CNC(=O)OC(C)(C)C ZINC000028763614 KF Annotated Anodyne CCCCN(CCCC)C(O)(O)COCCOCC(O)(O)C#CCCCCCCC[C@@H]1C[C@@H](CC(C)=O)C(=O)O1 ZINC000028769897 KF Annotated Mild CCCCN(CCCC)C(O)(O)COCCOCC(O)(O)C#CCCCCCCC[C@@H]1C[C@H](CC(C)=O)C(=O)O1 ZINC000028769899 KF Annotated Mild Cn1cncc1CN1C[C@@H](N(CCNC(=O)OC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814929 KF Annotated Mild Cn1cncc1CN1C[C@H](N(CCNC(=O)OC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814931 KF Annotated Mild COC(=O)N(C)CCCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814993 KF Annotated Mild COC(=O)N(C)CCCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814995 KF Annotated Mild Cn1cncc1CN1C[C@@H](N(CCn2cccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815013 KF Annotated Mild Cn1cncc1CN1C[C@H](N(CCn2cccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815015 KF Annotated Mild Cc1oncc1CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028815029 KF Annotated Mild Cc1oncc1CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028815031 KF Annotated Mild COC(=O)c1cccc(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)n1 ZINC000028815055 KF Annotated Mild COC(=O)c1cccc(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)n1 ZINC000028815057 KF Annotated Mild Cn1cncc1CN1C[C@@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815065 KF Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815067 KF Annotated Mild Cn1cncc1CN1C[C@@H](N(CCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815148 KF Annotated Mild Cn1cncc1CN1C[C@H](N(CCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815150 KF Annotated Mild Cn1cncc1CN1C[C@@H](N(Cc2cccc(C(=O)O)n2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815189 KF Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2cccc(C(=O)O)n2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815191 KF Annotated Mild CCOC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cn(C)cn2)CC1 ZINC000028815252 KF Annotated Mild CCOC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cn(C)cn2)CC1 ZINC000028815254 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(F)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815270 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(F)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815272 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccccc2F)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815274 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccccc2F)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815276 KF Annotated Mild Cn1cnc(S(=O)(=O)N(CCc2ccccc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815294 KF Annotated Mild Cn1cnc(S(=O)(=O)N(CCc2ccccc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815296 KF Annotated Mild Cn1cnc(S(=O)(=O)N(CCc2cccs2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815306 KF Annotated Mild Cn1cnc(S(=O)(=O)N(CCc2cccs2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815308 KF Annotated Mild Cn1cnc(S(=O)(=O)N(CCc2ccsc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815310 KF Annotated Mild Cn1cnc(S(=O)(=O)N(CCc2ccsc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815312 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2Cl)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815318 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2Cl)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815320 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(C#N)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815325 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(C#N)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815327 KF Annotated Mild COC(=O)c1ccc(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cn(C)cn2)cc1 ZINC000028815330 KF Annotated Mild COC(=O)c1ccc(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cn(C)cn2)cc1 ZINC000028815332 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(C(=O)O)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815334 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(C(=O)O)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815336 KF Annotated Mild CCS(=O)(=O)c1ccc(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cn(C)cn2)cc1 ZINC000028815363 KF Annotated Mild CCS(=O)(=O)c1ccc(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cn(C)cn2)cc1 ZINC000028815365 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2cccc3nsnc23)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815395 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2cccc3nsnc23)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815397 KF Annotated Mild Cn1cnc(S(=O)(=O)N(CCCCN2C(=O)c3ccccc3C2=O)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815411 KF Annotated Mild Cn1cnc(S(=O)(=O)N(CCCCN2C(=O)c3ccccc3C2=O)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815413 KF Annotated Mild Cn1cnc(S(=O)(=O)N(CCCCON2C(=O)c3ccccc3C2=O)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815415 KF Annotated Mild Cn1cnc(S(=O)(=O)N(CCCCON2C(=O)c3ccccc3C2=O)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815417 KF Annotated Mild CC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815448 KF Annotated Mild CC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815450 KF Annotated Mild CCC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815452 KF Annotated Mild CCC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815454 KF Annotated Mild Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)C3CC3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815474 KF Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)C3CC3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815476 KF Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815520 KF Annotated Mild COC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1 ZINC000028815526 KF Annotated Reactive COC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccc(Cl)cc1 ZINC000028815534 KF Annotated Anodyne CCNC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815562 KF Annotated Mild CCNC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815564 KF Annotated Mild CN(C)C(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815572 KF Annotated Mild CN(C)C(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815574 KF Annotated Mild CC(C)S(=O)(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815614 KF Annotated Mild CC(C)S(=O)(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815616 KF Annotated Mild COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccnc2)CC1 ZINC000028815637 KF Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccnc2)CC1 ZINC000028815639 KF Annotated Mild CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)c3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1 ZINC000028815660 KF Annotated Reactive O=C(O)CCNc1nc(Cc2nnc(SCC(=O)NNC(=O)c3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1 ZINC000028815676 KF Annotated Reactive COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc(C(=O)O)o2)CC1 ZINC000028815719 KF Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc(C(=O)O)o2)CC1 ZINC000028815721 KF Annotated Mild CCCS(=O)(=O)N(CC1CCN(C(=O)OC)CC1)[C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1 ZINC000028815744 KF Annotated Mild CCCS(=O)(=O)N(CC1CCN(C(=O)OC)CC1)[C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1 ZINC000028815746 KF Annotated Mild COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc3nonc23)CC1 ZINC000028815769 KF Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc3nonc23)CC1 ZINC000028815770 KF Annotated Mild CC(=O)Nc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(=O)c2cccc([N+](=O)[O-])c2)cs1 ZINC000028815794 KF Annotated Reactive O=C(O)CCNc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(=O)c2cccc([N+](=O)[O-])c2)cs1 ZINC000028815809 KF Annotated Reactive Cn1cc(S(=O)(=O)N(Cc2ccccc2F)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cn1 ZINC000028815830 KF Annotated Mild Cn1cc(S(=O)(=O)N(Cc2ccccc2F)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)cn1 ZINC000028815832 KF Annotated Mild Nn1c(S)nnc1CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000028815840 KF Annotated Bother Cc1nc(C)c(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)s1 ZINC000028815890 KF Annotated Mild Cc1nc(C)c(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)s1 ZINC000028815892 KF Annotated Mild CC(=O)Nc1nc(C)c(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)s1 ZINC000028815894 KF Annotated Mild CC(=O)Nc1nc(C)c(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)s1 ZINC000028815896 KF Annotated Mild Cn1cncc1CN1C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)Cc2cc(C#N)ccc21 ZINC000028815906 KF Annotated Mild Cn1cncc1CN1C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)Cc2cc(C#N)ccc21 ZINC000028815908 KF Annotated Mild Cc1c(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)ncn1C ZINC000028815918 KF Annotated Mild Cc1c(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)ncn1C ZINC000028815920 KF Annotated Mild CCS(=O)(=O)c1ccc(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ncn(C)c2C)cc1 ZINC000028815922 KF Annotated Mild CCS(=O)(=O)c1ccc(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ncn(C)c2C)cc1 ZINC000028815924 KF Annotated Mild C=C(Br)CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815976 KF Annotated Mild C=C(Br)CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815978 KF Annotated Mild COC(=O)CN([C@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816031 KF Annotated Anodyne COC(=O)CN([C@@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816033 KF Annotated Anodyne Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@H]2Cc3cc(C(=O)NC4CCCCC4)ccc3N(Cc3cncn3C)C2)c1 ZINC000028816111 KF Annotated Anodyne Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@@H]2Cc3cc(C(=O)NC4CCCCC4)ccc3N(Cc3cncn3C)C2)c1 ZINC000028816113 KF Annotated Anodyne Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@H]2Cc3cc(C(=O)NCc4ccccc4)ccc3N(Cc3cncn3C)C2)c1 ZINC000028816126 KF Annotated Anodyne Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@@H]2Cc3cc(C(=O)NCc4ccccc4)ccc3N(Cc3cncn3C)C2)c1 ZINC000028816128 KF Annotated Anodyne O=C(O)CCNc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(=O)c2ccccc2)cs1 ZINC000028816990 KF Annotated Reactive COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5c(cc3C(=O)O)SCC(=O)N5)C4)c2n1 ZINC000028817512 KF Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5c(cc3C(=O)O)SCC(=O)N5)C4)c2n1 ZINC000028817514 KF Annotated Anodyne CC(=O)OC[C@@]12Cc3ccc(C)c(O)c3[C@]1(C)[C@@H](OC(C)=O)[C@]1(O)[C@H]([C@@H](OCc3ccccc3)[C@@H](C)[C@H]1OC(C)=O)[C@H]2O ZINC000028823714 KF Annotated Anodyne CC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc3c(Cl)c[nH]c3c2)C1 ZINC000028826210 KF Annotated Anodyne CCOC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1 ZINC000028826215 KF Annotated Anodyne CC(C)C(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1 ZINC000028826220 KF Annotated Anodyne COC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1 ZINC000028826227 KF Annotated Anodyne CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(S(C)(=O)=O)cc1)C2 ZINC000028864127 KF Annotated Anodyne O=C(O)c1cn(-c2ccc(F)cc2)c2nc(N3CCN(C(=O)c4ccco4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000028867424 KF Annotated Bother CC(C)(C)n1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21 ZINC000028867474 KF Annotated Bother O=C(O)c1cn(-c2ccc(F)cc2)c2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000028867563 KF Annotated Bother O=C(O)c1cn(-c2ccc(F)cc2)c2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000028867567 KF Annotated Bother CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@@]2(C)[C@H]4CC(=O)[C@]2(O)c2cccc4ccncc24)C=C3[C@@H](O)[C@@H]1O ZINC000028872516 KF Annotated Anodyne CC(=O)Nc1ccc(/C(=C\c2ccc(S(C)(=O)=O)cc2)C(=O)OCO/N=[N+](/[O-])N2CCCC2)cc1 ZINC000028872712 KF Annotated Clean CN(C)CCNC(=O)O[C@@H]1CCCN(c2nc3cc(C(=O)Nc4nc(C(C)(C)C)cs4)ccn3c(=O)c2/C=C/c2nnn[nH]2)C1 ZINC000028874147 KF Annotated Anodyne CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC[C@@H](OC(=O)NCC[N+](C)(C)C)C4)nc3c2)n1 ZINC000028874156 KF Annotated Bother CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC[C@@H](OC(=O)NCCC[N+](C)(C)CC(=O)O)C4)nc3c2)n1 ZINC000028874175 KF Annotated Mild CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC[C@H](OC(=O)NCC[N+](C)(C)C)C4)nc3c2)n1 ZINC000028874619 KF Annotated Bother NC[C@@H](O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)CCCN1C(=O)CCSc2ccccc21 ZINC000028876759 KF Annotated Anodyne NC[C@H](O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)CCCN1C(=O)CCSc2ccccc21 ZINC000028876764 KF Annotated Anodyne Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)O2 ZINC000028876876 KF Annotated Anodyne Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)O2 ZINC000028876883 KF Annotated Anodyne CC(=O)O[C@@H]1C2=C(C)C(=O)C[C@@H]([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(O)CO[C@@H]4CC[C@@]3(C)[C@H]1O)C2(C)C ZINC000028880717 KF Annotated Mild COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4Cc3ccc(NS(=O)(=O)C(C)C)cc3)c2cc1OC ZINC000028882057 KF Annotated Anodyne CCOC(=O)/C=C/C[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000028882632 KF Annotated Mild CCOC(=O)/C=C/C[C@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000028882638 KF Annotated Mild CC(C)(O)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000028882699 KF Annotated Mild CC(C)(O)CC[C@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000028882704 KF Annotated Mild CCOC(=O)[C@H]1N[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)OCC)[C@@H]1[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC ZINC000028885080 KF Annotated Anodyne N[C@@H]1CN(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F ZINC000028899859 KF Annotated Anodyne Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1[N+](=O)[O-] ZINC000028952418 KF Annotated Bother Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C(=O)NC(C)(C)C)c(C)c1 ZINC000028952437 KF Annotated Anodyne C=CCNC(=O)C1(N(CCCN2CCOCC2)C(=O)c2cccnc2)CCN(Cc2ccccc2)CC1 ZINC000028953325 KF Annotated Mild CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4ccc(CO)o4)CC3)c(F)c2)C(=O)O1 ZINC000028958968 KF Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000028958994 KF Annotated Bother C#CCn1cc(C(=O)NCCCOC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)c(=O)c2ccc(Cl)nc21 ZINC000028962280 KF Annotated Mild C#CCn1cc(C(=O)N[C@@H](C)CCOC(=O)[C@H](C)NC(=O)OC(C)(C)C)c(=O)c2ccc(Cl)nc21 ZINC000028962307 KF Annotated Mild C#CCn1cc(C(=O)NCCCOC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)c(=O)c2ccc(Cl)nc21 ZINC000028962318 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)[C@@H]2Cc3cc(Br)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965388 KF Annotated Anodyne Cn1cnc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)[C@H]2Cc3cc(Br)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965394 KF Annotated Anodyne Cn1cnc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)o2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965448 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)o2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965452 KF Annotated Mild Cn1cnc(S(=O)(=O)N([C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965467 KF Annotated Mild Cn1cnc(S(=O)(=O)N([C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965472 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(-n3cccn3)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965478 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(-n3cccn3)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965483 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(F)cc2F)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965500 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(F)cc2F)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965505 KF Annotated Mild Cc1ccccc1CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1=O)S(=O)(=O)c1cn(C)cn1 ZINC000028965511 KF Annotated Mild Cc1ccccc1CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1=O)S(=O)(=O)c1cn(C)cn1 ZINC000028965515 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccccc2F)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965519 KF Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccccc2F)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965522 KF Annotated Mild Cn1cncc1CN1C(=O)[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccc3c(c2)OCCCO3)Cc2cc(C#N)ccc21 ZINC000028965553 KF Annotated Mild Cn1cncc1CN1C(=O)[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccc3c(c2)OCCCO3)Cc2cc(C#N)ccc21 ZINC000028965559 KF Annotated Mild CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(=O)CCCN)c3)oc2c1 ZINC000028966507 KF Annotated Anodyne C/N=C1\N=C(Nc2nc(Cc3ccc(OC)cc3)c(Cc3cc(OC)c(O)c(OC)c3)n2C)C(=O)N1C ZINC000028969926 KF Annotated Mild C/C=C(/C)C(=O)O[C@H]1C2=CC(=O)C(OC)=C(OC)[C@@]23COc2c4c(cc(c23)[C@H](OC(C)=O)[C@H](C)[C@]1(C)O)OCO4 ZINC000028972276 KF Annotated Mild C[C@@H](N)[C@H](O)CCCCCCCC(=O)CCCCCCCCCCCCCC[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](N)CO ZINC000028972997 KF Annotated Anodyne C[C@H](COC(=O)NCCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000028976060 KF Annotated Anodyne NS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979584 KF Annotated Anodyne NS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979589 KF Annotated Anodyne CC(C)(NC(=O)c1cc(OS(C)(=O)=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[nH]3)c2)n1)c1ccccc1 ZINC000029039566 KF Annotated Anodyne CC(C)(NC(=O)c1cc(O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[nH]3)c2)n1)c1ccccc1 ZINC000029039572 KF Annotated Anodyne CC(C)(NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[nH]3)c2)o1)c1ccccc1 ZINC000029039574 KF Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[nH]2)c1)c1cccc(C(=O)N2COC[C@@H]2c2ccccc2)n1 ZINC000029039576 KF Annotated Anodyne O=c1c2cc(NCCCCCO)c3c(=O)n(CCCCCO)c(=O)c4cc(NCCCCCO)c(c(=O)n1CCCCCO)c2c43 ZINC000029041161 KF Annotated Bother COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NC4CC4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029044357 KF Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3ccccn3)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O ZINC000029047164 KF Annotated Mild N[C@H]1C[C@@H](N)CN(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@@H](N)C[C@@H](N)C3)c2)C1 ZINC000029048912 KF Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)cc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000029048915 KF Annotated Anodyne CNC(=O)Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1 ZINC000029056367 KF Annotated Anodyne NC(=O)Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1 ZINC000029056371 KF Annotated Anodyne CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1 ZINC000029060141 KF Annotated Clean CCOC(=O)CCNC(=O)Nc1cc2c(cc1Cl)nc(O)n1nc(C(=O)OCC)c(C(=O)OCC)c21 ZINC000029060156 KF Annotated Anodyne COc1c(N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000029123217 KF Annotated Bother COc1c(N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000029123218 KF Annotated Bother NC(=O)CN([C@@H]1CCCN(c2ccc(-n3ccccc3=O)cc2)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1 ZINC000029125508 KF Annotated Anodyne NC(=O)CN([C@H]1CCCN(c2ccc(-n3ccccc3=O)cc2)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1 ZINC000029125509 KF Annotated Anodyne C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2ccc(Cl)c(Cl)c2)cc1OC ZINC000029126154 KF Annotated Mild C#CCOc1ccc(CCNC(=O)[C@H](NS(=O)(=O)N(C)C)c2ccc(Cl)c(Cl)c2)cc1OC ZINC000029126155 KF Annotated Mild C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2ccc(C(F)(F)F)cc2)cc1OC ZINC000029126568 KF Annotated Mild C#CCOc1ccc(CCNC(=O)[C@H](NS(=O)(=O)N(C)C)c2ccc(C(F)(F)F)cc2)cc1OC ZINC000029126569 KF Annotated Mild COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)c2nnn[nH]2)cc1 ZINC000029127822 KF Annotated Anodyne CCOC(=O)C1=C(C)N(CCCC(=O)N[C@@H](CCCCN)CC(=O)NCCC(=O)O)C(=O)N[C@@H]1c1ccc(Br)cc1 ZINC000029128205 KF Annotated Anodyne CCOC(=O)C1=C(C)N(CCCC(=O)N[C@@H](CCCCN)CC(=O)NCCC(=O)O)C(=O)N[C@H]1c1ccc(Br)cc1 ZINC000029128206 KF Annotated Anodyne COc1ccc(NC(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)c(OC)c1 ZINC000029128668 KF Annotated Anodyne COC(=O)c1nnn([C@H]2C[C@H]3C=Nc4cc(OCc5ccccc5)c(OC)cc4C(=O)N3C2)c1C(=O)OC ZINC000029128939 KF Annotated Anodyne COc1cc(Cc2nnc(S)n2-c2ccc(Cl)cc2)c(S(=O)(=O)N2CCOCC2)cc1OC ZINC000029132443 KF Annotated Anodyne CCN(CC)CCN(C)/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12 ZINC000029134172 KF Annotated Mild NC(=O)CN1CCC[C@]2(CCCN2C(=O)CCNC(=O)c2ccc(NC(=O)Cc3cccc4ccccc34)cc2)C1=O ZINC000029134815 KF Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000029206712 KF Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000029206716 KF Annotated Anodyne COc1cc(CN(CCN(Cc2cc(OC)c(OC)c(OC)c2)C(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)cc(OC)c1OC ZINC000029212866 KF Annotated Anodyne CCOC(=O)[C@@H](CSc1ccc(Cl)c(Cl)c1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000029224663 KF Annotated Anodyne CCOC(=O)[C@H](CSc1ccc(Cl)c(Cl)c1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000029224669 KF Annotated Anodyne CCOC(=O)[C@@H](CSc1ccc(Cl)c(Cl)c1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000029224675 KF Annotated Anodyne CCOC(=O)[C@H](CSc1ccc(Cl)c(Cl)c1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000029224682 KF Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Cl)c(Cl)c3)C(=O)N3CCCC3)c(=O)n21 ZINC000029226248 KF Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Cl)c(Cl)c3)C(=O)N3CCCC3)c(=O)n21 ZINC000029226254 KF Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Cl)c(Cl)c3)C(=O)N3CCCC3)c(=O)n21 ZINC000029226260 KF Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Cl)c(Cl)c3)C(=O)N3CCCC3)c(=O)n21 ZINC000029226266 KF Annotated Anodyne CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029253889 KF Annotated Clean CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029253896 KF Annotated Clean CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029253902 KF Annotated Clean CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029253909 KF Annotated Clean CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029306763 KF Annotated Clean CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029306768 KF Annotated Clean CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029306773 KF Annotated Clean CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029306779 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000029307696 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000029307703 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000029307708 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000029307715 KF Annotated Clean O=C(O)CN(CC(=O)O)c1ccc(Cl)cc1OCCOc1cc2cc(-c3ncc(C(=O)O)o3)oc2cc1N(CC(=O)O)CC(=O)O ZINC000029321740 KF Annotated Anodyne COC1=CC(=O)c2c(c(CO[P@@](N)(=O)N(CCBr)CCBr)cn2C)C1=O ZINC000029323366 KF Annotated Reactive COC1=CC(=O)c2c(c(CO[P@](N)(=O)N(CCBr)CCBr)cn2C)C1=O ZINC000029323371 KF Annotated Reactive CC(C)NC(=O)OCCN(CCOC(=O)NC(C)C)Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O ZINC000029329340 KF Annotated Clean O=C(Nc1nnc(S)s1)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N1CCN(c2ccccn2)CC1 ZINC000029329442 KF Annotated Anodyne C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000029347990 KF Annotated Anodyne CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3ccn(C)n3)CSC2(C)C)C(=O)OCC(C)(C)C)cc1 ZINC000029394097 KF Annotated Anodyne CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1cccc(NC(=O)c2cc(C)on2)c1=O ZINC000029395195 KF Annotated Anodyne COC(=O)[C@@H](Cc1cn(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc12)NC(=O)[C@@H](N)CCCCN ZINC000029406684 KF Annotated Bother COC(=O)[C@H](Cc1cn(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc12)NC(=O)[C@@H](N)CCCCN ZINC000029406687 KF Annotated Bother COC(=O)[C@@H](Cc1cn(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc12)NC(=O)[C@H](N)CCCCN ZINC000029406690 KF Annotated Bother COC(=O)[C@H](Cc1cn(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc12)NC(=O)[C@H](N)CCCCN ZINC000029406693 KF Annotated Bother O=S1(=O)N(Cc2ccc(CO)cc2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1ccc(CO)cc1 ZINC000029410949 KF Annotated Anodyne O=S1(=O)N(Cc2ccc(CO)cc2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COc2ccccc2)N1Cc1ccc(CO)cc1 ZINC000029410952 KF Annotated Anodyne O=S1(=O)N(Cc2cccc(CCO)c2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1cccc(CCO)c1 ZINC000029411961 KF Annotated Anodyne O=S1(=O)N(Cc2cccc(CCO)c2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COc2ccccc2)N1Cc1cccc(CCO)c1 ZINC000029411964 KF Annotated Anodyne CS(=O)(=O)OCCN(CCCl)c1ccccc1NC(=O)OCc1ccc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 ZINC000029413270 KF Annotated Reactive C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(=O)c(/C(C)=N/OC)c(O)oc3c2C)OC2(CCCCC2)[C@@H]1OC ZINC000029413408 KF Annotated Mild Cc1cn(C[C@@H](CC(=O)O)NC(=O)OCc2ccccc2)c(=O)nc1NCCC(=O)Nc1nc2ccccc2[nH]1 ZINC000029413510 KF Annotated Anodyne CCOC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)C(C(=O)CS(=O)(=O)Nc3nc4ccc(C(=O)OCC)cc4s3)=C(O)N12 ZINC000029474920 KF Annotated Mild O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1ccc2c(c1)OCO2 ZINC000029479662 KF Annotated Anodyne N=C(N)NS(=O)(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O ZINC000029480288 KF Annotated Anodyne O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccnc1 ZINC000029481276 KF Annotated Anodyne CCOc1cc(COc2ccc3c(c2)NCCN([C@H](CCCC(=O)OC)C(=O)NO)S3(=O)=O)cc(OCC)c1 ZINC000029486119 KF Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029552320 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029552323 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029552327 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029552330 KF Annotated Mild CC(C)C[C@H]1C(=O)N2c3ccccc3[C@@](O)(C[C@@H]3NC(=O)c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2N1C(=O)[C@@H](N)CCCCN ZINC000029560840 KF Annotated Anodyne CC(C)C[C@H]1C(=O)N2c3ccccc3[C@@](O)(C[C@@H]3NC(=O)c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2N1C(=O)[C@H](N)CCCCN ZINC000029560843 KF Annotated Anodyne CCOCCN(CCOCC)C[C@H](C(=O)Oc1c(OC)cccc1OC)N(CCOCC)CCOCC ZINC000029567375 KF Annotated Anodyne CCOCCN(CCOCC)C[C@@H](C(=O)Oc1c(OC)cccc1OC)N(CCOCC)CCOCC ZINC000029567378 KF Annotated Anodyne Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4nc(C(=O)OCc5ccccc5)cs4)CC[C@H]23)cs1 ZINC000029569714 KF Annotated Mild Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4snc5ccccc45)CC[C@H]23)cs1 ZINC000029570836 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000299804515 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000299804516 KF Annotated Clean COC(=O)Oc1cccc(C(=O)N(CCCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000299804986 KF Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)c1OC(=O)OC ZINC000299804987 KF Annotated Anodyne COC(=O)Oc1cccc2c(=O)n(-c3cc(C(=O)N[C@H](C(=O)N[C@@H]4C(=O)N5[C@@H]4SC(C)(C)[C@H]5C(=O)O)c4ccccc4)cc(-n4c(=O)oc5c(OC(=O)OC)cccc5c4=O)c3)c(=O)oc12 ZINC000299805149 KF Annotated Anodyne COC(=O)Oc1cccc2c(=O)n(-c3cc(C(=O)N[C@H](C(=O)N[C@@H]4C(=O)N5[C@H]4SC(C)(C)[C@@H]5C(=O)O)c4ccccc4)cc(-n4c(=O)oc5c(OC(=O)OC)cccc5c4=O)c3)c(=O)oc12 ZINC000299805150 KF Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(O)nc2=O)O1)Oc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1 ZINC000299805680 KF Annotated Anodyne N[C@H]1CN(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)ncn2)C[C@H]1c1cc(F)c(F)cc1F ZINC000299806191 KF Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](N2C=N[C@H]3C(N)=NC=N[C@H]32)C1)Oc1cccc(C(F)(F)F)c1 ZINC000299807146 KF Annotated Anodyne C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C ZINC000299807959 KF Annotated Mild CC(C)[C@@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCc1ccccc1 ZINC000299808252 KF Annotated Mild CC(C)[C@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCc1ccccc1 ZINC000299808253 KF Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC2CCCCC2)[C@H](O)[C@H](C)O1 ZINC000299808460 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC2CCCCC2)[C@@H](O)[C@H](C)O1 ZINC000299808462 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC2CCCCC2)[C@H](O)[C@@H](C)O1 ZINC000299808463 KF Annotated Clean CC1=C(C)[C@@]2(C)[C@@H](C)[C@@]1(C)[C@H]1C(=O)N(OC[C@@H](O)C[N+](C)(C)C[C@@H](O)CON3C(=O)[C@H]4[C@@H](C3=O)[C@]3(C)C(C)=C(C)[C@]4(C)[C@H]3C)C(=O)[C@H]12 ZINC000299808827 KF Annotated Bother CC1=C(C)[C@@]2(C)C(C)[C@@]1(C)[C@@H]1C(=O)N(OC[C@@H](O)C[N+](C)(C)C[C@@H](O)CON3C(=O)[C@H]4[C@@H](C3=O)[C@]3(C)C(C)=C(C)[C@]4(C)[C@H]3C)C(=O)[C@H]12 ZINC000299808828 KF Annotated Bother CC1=C(C)[C@@]2(C)[C@@H](C)[C@@]1(C)[C@H]1C(=O)N(OC[C@@H](O)C[N+](C)(C)C[C@@H](O)CON3C(=O)[C@@H]4[C@@H](C3=O)[C@]3(C)C(C)=C(C)[C@]4(C)C3C)C(=O)[C@H]12 ZINC000299808829 KF Annotated Bother CCC(=O)N[C@H](C)C(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000299808888 KF Annotated Clean CCC(=O)N[C@H](C)C(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000299808890 KF Annotated Clean CCC(=O)N[C@H](C)C(=O)Oc1c(C)ccc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000299808892 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000299808943 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000299808945 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000299808947 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000299808949 KF Annotated Clean CCN(CC)CCCn1c(=O)c(=Cc2cc(OC)c(OC)c(OC)c2)s/c1=C1\C(=O)Nc2ccc(F)cc21 ZINC000299809148 KF Annotated Anodyne C=C(C)[C@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000299809160 KF Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000299809161 KF Annotated Mild CCN(CC)CCCn1c(=O)c(=Cc2cc(OC)c(OC)c(OC)c2)s/c1=C1\C(=O)Nc2cc(F)ccc21 ZINC000299809236 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](n2cc([C@@H]([C@@H]3C(=O)N(c4ccccc4)N=C3C)[C@H]3C(=O)N(c4ccccc4)N=C3C)c(O)nc2=O)C[C@@H]1OC(C)=O ZINC000299809890 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN=[N+]=[N-])C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299810221 KF Annotated Mild C[C@@H]1O[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc([N+](=O)[O-])cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000299810497 KF Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc([N+](=O)[O-])cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O ZINC000299810498 KF Annotated Clean COc1ccc(NC(=O)OC[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@@H]3C[C@H](N)[C@H](O)[C@@H](C)O3)C2)C(=O)c2ccccc2C4=O)cc1 ZINC000299810514 KF Annotated Clean COc1ccc(NC(=O)OC[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C2)C(=O)c2ccccc2C4=O)cc1 ZINC000299810515 KF Annotated Clean COc1ccc(NC(=O)OC[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2ccccc2C4=O)cc1 ZINC000299810516 KF Annotated Clean O=C(c1ccc([N+](=O)[O-])o1)N1CCN(CC[C@]23O[C@@]4(CCN5CCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@H]2[C@H]3[C@H]4[C@H]62)CC1 ZINC000299811094 KF Annotated Bother O=C(c1ccc([N+](=O)[O-])o1)N1CCN(CC[C@@]23O[C@]4(CCN5CCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@H]5[C@@H]2[C@@H]2[C@@H]6C[C@@H]([C@H]25)[C@@H]4[C@@H]63)CC1 ZINC000299811095 KF Annotated Bother O=C(c1ccc([N+](=O)[O-])o1)N1CCN(CC[C@@]23O[C@@]4(CCN5CCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@@H]5[C@H]6C[C@@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)CC1 ZINC000299811096 KF Annotated Bother O=C(c1ccc([N+](=O)[O-])o1)N1CCN(CC[C@]23O[C@@]4(CCN5CCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@@H]2[C@@H]6[C@@H]4[C@@H]23)CC1 ZINC000299811097 KF Annotated Bother CCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@@H](C/C=C/c4ccc(N)nc4)CCCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)OC(=O)CC ZINC000299811463 KF Annotated Mild O=C(CCN1CCCC[C@H]1CO)Nc1ccc(NC(=O)CCN2CCCC[C@H]2CO)c2c1C(=O)c1ccccc1C2=O ZINC000299811772 KF Annotated Clean CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(=O)CN)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000299811807 KF Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(=O)CN)[C@]5(CC)C=CCN6CC[C@@]43[C@@H]65)C2)C1 ZINC000299811808 KF Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(=O)CN)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1 ZINC000299811809 KF Annotated Anodyne OCC12C3[N@](Cc4ccncc4)C4C5(CO)C([N@](Cc6ccncc6)C1C3(CO)[C@H]5c1ccccc1)C4(CO)[C@H]2c1ccccc1 ZINC000299811840 KF Annotated Anodyne OCC12C3[N@](Cc4ccccc4)C4C5(CO)C([N@](Cc6ccccc6)C1C3(CO)[C@H]5c1ccncc1)C4(CO)[C@H]2c1ccncc1 ZINC000299811848 KF Annotated Anodyne COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)nn2)cc1 ZINC000299811971 KF Annotated Mild COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)nn2)cc1 ZINC000299811972 KF Annotated Mild COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)nn2)cc1 ZINC000299811973 KF Annotated Mild CO[C@H]1O[C@H](C=C(C)C)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000299812390 KF Annotated Anodyne CCC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)C(C)C)C4=O ZINC000299812449 KF Annotated Anodyne CCC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)C(C)C)C4=O ZINC000299812450 KF Annotated Anodyne CCC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@H](C[C@]1(C)OC(C)=O)[C@H](OC(=O)C(C)C)C4=O ZINC000299812451 KF Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](N2C=N[C@@H]3C(N)=NC=N[C@H]32)C1)Oc1ccc(C(F)(F)F)cc1 ZINC000299812604 KF Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](N2C=N[C@H]3C(N)=NC=N[C@H]32)C1)Oc1ccc(C(F)(F)F)cc1 ZINC000299812605 KF Annotated Anodyne CC(C)[C@H](OCc1ccccc1)[C@H](C)CON=C1[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@H](O)[C@H]2O[C@H]12 ZINC000299813595 KF Annotated Mild CC(C)[C@H](OCc1ccccc1)[C@H](C)CON=C1[C@@H]2O[C@H]2[C@@H](O)[C@@H]2[C@H]1CCn1c(=O)n(-c3ccccc3)c(=O)n12 ZINC000299813596 KF Annotated Mild CC(C)[C@H](OCc1ccccc1)[C@H](C)CON=C1[C@@H]2O[C@@H]2[C@@H](O)[C@@H]2[C@H]1CCn1c(=O)n(-c3ccccc3)c(=O)n12 ZINC000299813597 KF Annotated Mild CC(C)[C@H](OCc1ccccc1)[C@H](C)CON=C1[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@H](O)[C@@H]2O[C@H]12 ZINC000299813598 KF Annotated Mild COC(=O)C/C=C\[C@H](C)[C@H](C=NOC[C@@H](O)COCc1ccco1)NS(=O)(=O)c1ccc(C)cc1 ZINC000299813728 KF Annotated Mild COC(=O)C/C=C/[C@H](C)[C@H](C=NOC[C@H](O)COCc1ccco1)NS(=O)(=O)c1ccc(C)cc1 ZINC000299813729 KF Annotated Mild COC(=O)C/C=C\[C@H](C)[C@H](C=NOC[C@H](O)COCc1ccco1)NS(=O)(=O)c1ccc(C)cc1 ZINC000299813730 KF Annotated Mild COC(=O)C/C=C/[C@H](C)[C@H](C=NOC[C@@H](O)COCc1ccco1)NS(=O)(=O)c1ccc(C)cc1 ZINC000299813731 KF Annotated Mild c1cc2ccc1[C@H]1NCCCN1CCN1CCCN[C@H]1c1ccc(cc1)[C@@H]1NCCCN1CCN1CCCN[C@@H]21 ZINC000299814281 KF Annotated Anodyne c1cc2ccc1[C@H]1NCCCN1CCN1CCCN[C@H]1c1ccc(cc1)[C@@H]1NCCCN1CCN1CCCN[C@H]21 ZINC000299814282 KF Annotated Anodyne C=CCN1C(=O)/C(=C/c2ccc(C)cc2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000299814355 KF Annotated Mild C=CCN1C(=O)/C(=C/c2ccc(C)cc2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000299814356 KF Annotated Mild C=CCN1C(=O)/C(=C/c2ccc(C)cc2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000299814357 KF Annotated Mild CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](Nc2ncc(-c3ccc(C)cc3)s2)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000299815050 KF Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](Nc2ncc(-c3ccc(C)cc3)s2)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000299815052 KF Annotated Anodyne C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(=O)CC)C[C@@]5(C)[C@H](O)[N@+]4(C)[C@@H]6[C@H]2[C@@H](OC(=O)[C@@H](C)CC)[C@H]1[C@@H](O)[C@@H]73 ZINC000299815170 KF Annotated Mild C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(=O)CC)C[C@@]5(C)[C@H](O)[N@@+]4(C)[C@@H]6[C@H]2[C@@H](OC(=O)[C@@H](C)CC)[C@H]1[C@@H](O)[C@@H]73 ZINC000299815173 KF Annotated Mild CCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@@H]1O ZINC000299815430 KF Annotated Reactive CCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@H]1O ZINC000299815432 KF Annotated Reactive CCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@H]1O ZINC000299815434 KF Annotated Reactive CCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](OC)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000299815436 KF Annotated Reactive CC(=O)Oc1c2c(c(O)c3ccccc13)[C@H](n1cnc3c(ncn3[C@@H]3O[C@H](CO)[C@@H]4OC(C)(C)O[C@H]43)c1=N)CCC2 ZINC000299815449 KF Annotated Clean CC(=O)Oc1c2c(c(O)c3ccccc13)[C@H](n1cnc3c(ncn3[C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@@H]43)c1=N)CCC2 ZINC000299815450 KF Annotated Clean CC(=O)Oc1c2c(c(O)c3ccccc13)[C@H](n1cnc3c(ncn3[C@@H]3O[C@H](CO)[C@@H]4OC(C)(C)O[C@@H]43)c1=N)CCC2 ZINC000299815452 KF Annotated Clean CC1=C[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)C=CC(=O)NCC=C1 ZINC000299815564 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@@]1(C)O[C@@H]41 ZINC000299815689 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@@]1(C)O[C@H]14 ZINC000299815690 KF Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(=O)CCCCCCCCC(=O)O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000299815740 KF Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O ZINC000299816184 KF Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O ZINC000299816185 KF Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O ZINC000299816186 KF Annotated Clean CC(C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C=C[C@@H]1C ZINC000299816456 KF Annotated Anodyne CC(C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C=C[C@H]1C ZINC000299816457 KF Annotated Anodyne CC(C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C=C[C@@H]1C ZINC000299816458 KF Annotated Anodyne CC(C)[C@@H]1OC(=O)C=CC=CC=CC=CC=CC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C=C[C@H]1C ZINC000299816459 KF Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@@](C)(OC(=O)c1ccoc1)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000299816795 KF Annotated Anodyne CC(=O)O[C@@H]1[C@H](C)[C@@H](O)/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C(C)=C(NC(=O)/C=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O ZINC000299817975 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299818144 KF Annotated Mild CC[C@H]1O/C(O)=C/C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C(=O)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC ZINC000299818184 KF Annotated Mild CC[C@H]1O/C(O)=C/C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C(=O)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC ZINC000299818185 KF Annotated Mild CC[C@H]1O/C(O)=C/C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C(=O)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000299818186 KF Annotated Mild CC[C@H]1O/C(O)=C/C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C(=O)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC ZINC000299818187 KF Annotated Mild COc1cc2cc(c1Cl)N1CC[C@](C)(O)C(=O)N[C@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@H]2OC ZINC000299818213 KF Annotated Anodyne COc1cc2cc(c1Cl)N1CC[C@](C)(O)C(=O)N[C@@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@@H]2OC ZINC000299818215 KF Annotated Anodyne COc1cc2cc(c1Cl)N1CC[C@](C)(O)C(=O)N[C@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@@H]2OC ZINC000299818217 KF Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)NN(C)C)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299818433 KF Annotated Reactive CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)NN(C)C)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O ZINC000299818438 KF Annotated Reactive CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)NN(C)C)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O ZINC000299818442 KF Annotated Reactive CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)NN(C)C)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299818448 KF Annotated Reactive CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCF)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299818451 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)C(=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC ZINC000299818580 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)C(=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000299818583 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)C(=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC ZINC000299818587 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)C(=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC ZINC000299818590 KF Annotated Mild CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C/C=C/[C@H]([C@H](C)O)OCC[C@]5(C)O[C@@H]5C(=O)OCC[C@]2(CC1)[C@@]4(C)[C@@]31CO1 ZINC000299818664 KF Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C/C=C/[C@H]([C@H](C)O)OCC[C@]5(C)O[C@@H]5C(=O)OCC[C@@]2(CC1)[C@@]4(C)[C@@]31CO1 ZINC000299818671 KF Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C/C=C/[C@H]([C@H](C)O)OCC[C@]5(C)O[C@@H]5C(=O)OCC[C@]2(CC1)[C@@]4(C)[C@]31CO1 ZINC000299818677 KF Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C/C=C/[C@H]([C@H](C)O)OCC[C@]5(C)O[C@@H]5C(=O)OCC[C@@]2(CC1)[C@@]4(C)[C@]31CO1 ZINC000299818686 KF Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\C(=O)OCC[C@H]1C)[C@@]3(C)[C@]21CO1 ZINC000299818850 KF Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000299818857 KF Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299818942 KF Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O ZINC000299818951 KF Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O ZINC000299818957 KF Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299818963 KF Annotated Mild CC[C@H]1O/C(O)=C/C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)CC[C@H](C)C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC ZINC000299819406 KF Annotated Mild CC[C@H]1O/C(O)=C/C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)CC[C@H](C)C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC ZINC000299819408 KF Annotated Mild CC[C@H]1O/C(O)=C/C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)CC[C@H](C)C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC ZINC000299819411 KF Annotated Mild CC[C@H]1O/C(O)=C/C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)CC[C@H](C)C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000299819413 KF Annotated Mild CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@]3(O)O[C@H](C(=O)[C@@H]4OC4(C)C)[C@@H](C)[C@@H]3[C@@]12C ZINC000299820201 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@@]4(O)[C@@H](O)C(C)(C)O[C@@H]4[C@@H](C)[C@@H]3[C@@]12C ZINC000299820267 KF Annotated Anodyne CN(CCOc1ccc(-c2nc3c(c(=O)nc(O)n3C)n2COC(=O)C(C)(C)C)cc1)c1ccccn1 ZINC000299821471 KF Annotated Anodyne CN(CCOc1ccc(-c2nc3c(c(=O)n(Cc4ccccc4C#N)c(=O)n3C)n2C)cc1)c1ccccn1 ZINC000299822238 KF Annotated Mild CCOC(=O)C1=C(S[C@H]2C[C@@H](C(=O)Nc3cccc(C(=O)OCC)c3)N(C(=O)OCc3oc(=O)oc3C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299822286 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN=[N+]=[N-])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299822334 KF Annotated Mild CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(CC#N)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]231 ZINC000299823415 KF Annotated Mild CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(CC#N)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]231 ZINC000299823424 KF Annotated Mild CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(CC#N)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]231 ZINC000299823435 KF Annotated Mild CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(CC#N)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]231 ZINC000299823448 KF Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CCN)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000299823664 KF Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000299823673 KF Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000299823683 KF Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CCN)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000299823692 KF Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CI ZINC000299824153 KF Annotated Reactive CCCC[C@H](NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1 ZINC000299824420 KF Annotated Clean CO[C@@H](C[C@@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C/C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@]1(O)[C@@H](C)C(=O)N(C)[C@@]12COC2=O ZINC000299824533 KF Annotated Anodyne CN(C)C[C@@H]1CN(Cc2ccc(C#Cc3ccc(OCC4(C(=O)NO)CCOCC4)cc3)cc2)CCO1 ZINC000299824834 KF Annotated Mild CN(C)C[C@H]1CN(Cc2ccc(C#Cc3ccc(OCC4(C(=O)NO)CCOCC4)cc3)cc2)CCO1 ZINC000299824838 KF Annotated Mild CC(C)CCCCCCCCCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)N[C@H](C)CCC(=O)N(C)CC(=O)N[C@@H](C(=O)O)[C@@H](O)C(N)=O ZINC000299824856 KF Annotated Anodyne CC(C)CCCCCCCCCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)N[C@@H](C)CCC(=O)N(C)CC(=O)N[C@@H](C(=O)O)[C@@H](O)C(N)=O ZINC000299824859 KF Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC=O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000299825740 KF Annotated Reactive Cn1c(=O)c2c(no[n+]2[O-])n([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c1=O ZINC000299826341 KF Annotated Anodyne C[C@H](Nc1cccc(Cl)c1F)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12 ZINC000299826472 KF Annotated Anodyne C[C@@H](Nc1cccc(Cl)c1F)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12 ZINC000299826478 KF Annotated Anodyne CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)N1CCN(S(C)(=O)=O)CC1 ZINC000299828442 KF Annotated Anodyne CC(C)c1noc(N2CCN(c3ncc(OCc4ccc(CS(C)(=O)=O)cc4F)cn3)[C@H](C)C2)n1 ZINC000299828770 KF Annotated Anodyne CCOC(=O)Cn1c(=O)c2c(nc(-c3ccc(OCCN(C)c4ccccn4)cc3)n2COC(=O)C(C)(C)C)n(C)c1=O ZINC000299829350 KF Annotated Anodyne Cc1c(C(=O)c2cc(C(=O)O)c(=O)[nH]n2)sc2sc(C(=O)c3cc(C(=O)O)c(=O)[nH]n3)c(-c3ccccc3)c12 ZINC000299830101 KF Annotated Anodyne COc1ccc(/C=N/NC(=O)Cn2nc(Cc3cccs3)n(/N=C/c3ccc(OC)cc3)c2=O)cc1 ZINC000299830694 KF Annotated Reactive CCOC(=O)Cn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C ZINC000299831042 KF Annotated Mild C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1 ZINC000299831154 KF Annotated Anodyne COC(=O)C[C@@H]1C[C@@]2(CO2)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1 ZINC000299831921 KF Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccc(Br)cc4)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1CC[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000299831925 KF Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccc(Br)cc4)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000299831928 KF Annotated Anodyne CC(C)N1CCN(CCN2CCN(c3nc4cc(O)c5c(c4s3)C(=O)c3cccc(O)c3C5=O)CC2)CC1 ZINC000299832076 KF Annotated Clean O=C(C1CCCCC1)N1CC(=O)N2CCc3ccc(OCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)cc3[C@H]2C1 ZINC000299832163 KF Annotated Anodyne O=C(C1CCCCC1)N1CC(=O)N2CCc3ccc(OCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)cc3[C@@H]2C1 ZINC000299832166 KF Annotated Anodyne CC(=O)O[C@H]1[C@H](CC(=O)/C=C/c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)OC[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000299832194 KF Annotated Mild Cn1c(=O)c2c(ncn2Cc2cn(C[C@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)n(C)c1=O ZINC000299833922 KF Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)CCC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OC)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000299834784 KF Annotated Reactive Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C(=O)C=C2C(=COC3=C2[C@@H](C2=CC4=CC(=O)[C@](C)(OC(=O)c5c(C)cc(O)cc5O)C(=O)C4=CO2)C(C(=O)O)=C(C(=O)O)C3)C1=O ZINC000299834929 KF Annotated Mild Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C(=O)C=C2C(=COC3=C2[C@H](C2=CC4=CC(=O)[C@@](C)(OC(=O)c5c(C)cc(O)cc5O)C(=O)C4=CO2)C(C(=O)O)=C(C(=O)O)C3)C1=O ZINC000299834933 KF Annotated Mild Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C(=O)C=C2C(=COC3=C2[C@H](C2=CC4=CC(=O)[C@](C)(OC(=O)c5c(C)cc(O)cc5O)C(=O)C4=CO2)C(C(=O)O)=C(C(=O)O)C3)C1=O ZINC000299834937 KF Annotated Mild Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C(=O)C=C2C(=COC3=C2[C@@H](C2=CC4=CC(=O)[C@@](C)(OC(=O)c5c(C)cc(O)cc5O)C(=O)C4=CO2)C(C(=O)O)=C(C(=O)O)C3)C1=O ZINC000299834940 KF Annotated Mild CCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)OCC)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)OC(=O)CC)C(=O)N12 ZINC000299835094 KF Annotated Anodyne COc1ccc(-c2nc([C@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCNS(C)(=O)=O ZINC000299835220 KF Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCC(F)(F)F)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)OCC(F)(F)F)c4)C3)[C@H](C)[C@H]12 ZINC000299836311 KF Annotated Anodyne C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1 ZINC000299836879 KF Annotated Anodyne COC(=O)N[C@@]1(C(=O)N2CCC[C@@H]2c2ncc(C#CC#Cc3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@@]5(NC(=O)OC)CCOC5)[nH]4)cc3)[nH]2)CCOC1 ZINC000299836995 KF Annotated Mild COC(=O)N[C@]1(C(=O)N2CCC[C@@H]2c2ncc(C#CC#Cc3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@@]5(NC(=O)OC)CCOC5)[nH]4)cc3)[nH]2)CCOC1 ZINC000299836998 KF Annotated Mild COC(=O)N[C@@]1(C(=O)N2CCC[C@@H]2c2ncc(-c3ccc(C#CC#Cc4cnc([C@H]5CCCN5C(=O)[C@@]5(NC(=O)OC)CCOC5)[nH]4)cc3)[nH]2)CCOC1 ZINC000299837000 KF Annotated Mild COC(=O)N[C@@]1(C(=O)N2CCC[C@@H]2c2ncc(C#CC#Cc3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@]5(NC(=O)OC)CCOC5)[nH]4)cc3)[nH]2)CCOC1 ZINC000299837003 KF Annotated Mild CC(C)OC(=O)OCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)OCOC(=O)OC(C)C)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299837038 KF Annotated Anodyne CC(C)OC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)OC(C)C)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299837364 KF Annotated Anodyne CCOC(=O)C1=C(S[C@H]2C[C@@H](C(=O)Nc3cccc(C(=O)OCC)c3)N(Cc3oc(=O)oc3C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299837516 KF Annotated Anodyne CC(C)=CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@]4(C(=O)OCc5ccc(OCc6c(-c7ccccc7)no[n+]6[O-])cc5)OC[C@@]23[C@@H]14 ZINC000299837869 KF Annotated Mild CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](C)CO ZINC000299837912 KF Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2C[C@@]3(C(=O)[C@]24CCC2=C(O4)[C@]45C[C@H]2C[C@H](OC(C)=O)[C@H]4[C@]2(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]2C(=O)[C@@H]5O)[C@@H]1[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3O ZINC000299837968 KF Annotated Anodyne COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1C(C)C ZINC000299838790 KF Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)OC3CCCCC3)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12 ZINC000299839354 KF Annotated Anodyne Cn1cnc2c1c(=O)n(Cc1cn(C[C@@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn1)c(=O)n2C ZINC000299839419 KF Annotated Anodyne Cn1cnc2c1c(=O)n(Cc1cn(C[C@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn1)c(=O)n2C ZINC000299839420 KF Annotated Anodyne CCCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)OCCC)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299839606 KF Annotated Anodyne C/C1=C\C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]4O[C@@H](C1)O[C@@H]4C)[C@@]3(C)[C@]21CO1 ZINC000299839807 KF Annotated Anodyne C/C1=C\C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]4O[C@@H](C1)O[C@H]4C)[C@@]3(C)[C@]21CO1 ZINC000299839808 KF Annotated Anodyne COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)CCC(=O)OCc3ccc(OCc5c(-c6ccccc6)no[n+]5[O-])cc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000299839830 KF Annotated Mild C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(OS(C)(=O)=O)cc2F)cn1 ZINC000299840165 KF Annotated Anodyne CC(=O)NS(=O)(=O)c1ccc(-n2c(C)nc3c(I)cc(I)cc3c2=O)cc1 ZINC000299840256 KF Annotated Anodyne COC[C@H](O)C[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H](OC)[C@@H](O)CC/C=C(C)/C=C/[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O2)[C@H](C)[C@@H](O)[C@H]1C ZINC000299840539 KF Annotated Anodyne C[C@@H]1CN(C(=O)OC2(C(F)(F)F)COC2)CCN1c1ncc(OCc2ccc(OS(C)(=O)=O)cc2F)cn1 ZINC000299840793 KF Annotated Anodyne C=C(C)[C@@H](O)C(=O)C[C@@H](C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@]35[C@@H](O)C[C@]12C ZINC000299841187 KF Annotated Mild C/C=C(\C)C(=O)O[C@H]1[C@H](C)O[C@@H](c2ccc3c(c2O)C(=O)C2=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@H](OC(=O)c5ccccc5O)[C@@H]4C[C@@H]2[C@]3(C)OC)C[C@H]1O ZINC000299841496 KF Annotated Mild C/C=C(\C)C(=O)O[C@@H]1[C@H](O)C[C@H](c2ccc3c(c2O)C(=O)C2=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@H](OC(=O)c5ccccc5O)[C@@H]4C[C@@H]2[C@@]3(C)OC)O[C@@H]1C ZINC000299841497 KF Annotated Mild C/C=C(\C)C(=O)O[C@@H]1[C@H](O)C[C@H](c2ccc3c(c2O)C(=O)C2=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@H](OC(=O)c5ccccc5O)[C@@H]4C[C@@H]2[C@]3(C)OC)O[C@@H]1C ZINC000299841498 KF Annotated Mild C/C=C(\C)C(=O)O[C@H]1[C@H](C)O[C@@H](c2ccc3c(c2O)C(=O)C2=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@H](OC(=O)c5ccccc5O)[C@@H]4C[C@@H]2[C@@]3(C)OC)C[C@H]1O ZINC000299841499 KF Annotated Mild CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5C(=O)O[C@@H]6CO[C@]7(C)OC(=O)/C(=C/C[C@@H]54)[C@H]67)C3)[C@H](O)[C@H]2OC)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1 ZINC000299841576 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C(C)=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC ZINC000299842849 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C(C)=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC ZINC000299842850 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C(C)=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000299842851 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C(C)=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC ZINC000299842852 KF Annotated Mild CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]5O[C@@H](O[C@@H]5C)[C@@H](O)/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000299842857 KF Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]5O[C@@H](O[C@@H]5C)[C@H](O)/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@@]31CO1 ZINC000299842858 KF Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]5O[C@@H](O[C@@H]5C)[C@H](O)/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000299842859 KF Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]5O[C@@H](O[C@@H]5C)[C@@H](O)/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@@]31CO1 ZINC000299842860 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCCl)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299842985 KF Annotated Reactive CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299843370 KF Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O ZINC000299843371 KF Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299843372 KF Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O ZINC000299843373 KF Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(NCCO)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299844099 KF Annotated Mild COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@](C)(O)/C=C\C=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=C[C@](C)(O)[C@H](O)[C@H](C)[C@H]1OC(C)=O ZINC000299844118 KF Annotated Mild COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@](C)(O)/C=C\C=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=C[C@](C)(O)[C@H](O)[C@@H](C)[C@H]1OC(C)=O ZINC000299844119 KF Annotated Mild COC(=O)[C@H]1[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@](C)(O)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=C/C=C\[C@@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O)OCO2 ZINC000299844120 KF Annotated Mild COC(=O)[C@H]1[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@@](C)(O)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=C/C=C\[C@@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O)OCO2 ZINC000299844121 KF Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C/C[C@@H](C)C(=O)[C@@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C ZINC000299844234 KF Annotated Mild C=C1[C@@H](O)[C@H]2/C=C/C[C@@H](C)C(=O)[C@@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C ZINC000299844235 KF Annotated Mild C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C/[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@H]3[C@H]1O ZINC000299844236 KF Annotated Mild C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]23[C@H](/C=C/C[C@@H](C)C(=O)[C@@](C)(O)/C=C/[C@H]3OC(C)=O)[C@H]1O ZINC000299844237 KF Annotated Mild C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)[C@@H](C)C1 ZINC000299844304 KF Annotated Anodyne C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)[C@H](C)C1 ZINC000299844305 KF Annotated Anodyne C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)[C@@H](C)C1 ZINC000299844306 KF Annotated Anodyne CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)/C(C)=C/[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H]1C(=O)O[C@@H]([C@H](C)[C@@H]1O)[C@](C)(O)/C=C\C=C(C)C(=O)N2 ZINC000299844787 KF Annotated Mild CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)/C(C)=C/[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H]1C(=O)O[C@@H]([C@H](C)[C@@H]1O)[C@@](C)(O)/C=C\C=C(C)C(=O)N2 ZINC000299844788 KF Annotated Mild CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)/C(C)=C/[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H]1C(=O)O[C@@H]([C@H](C)[C@H]1O)[C@](C)(O)/C=C\C=C(C)C(=O)N2 ZINC000299844789 KF Annotated Mild CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)/C(C)=C/[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H]1C(=O)O[C@@H]([C@H](C)[C@H]1O)[C@@](C)(O)/C=C\C=C(C)C(=O)N2 ZINC000299844790 KF Annotated Mild COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@@](C)(O)/C=C\C=C(\C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/[C@@](C)(O)[C@H](O)[C@@H](C)[C@H]1OC(C)=O ZINC000299845132 KF Annotated Mild CC[C@H](C)[C@H]1OC(=O)[C@@H](NC(=O)c2cccc(N)c2O)[C@H](C)OC(=O)C(C)(C)O[C@H](CC(C)C)OC1=O ZINC000299845183 KF Annotated Anodyne CC[C@H](C)[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(N)c2O)[C@H](C)OC(=O)C(C)(C)O[C@H](CC(C)C)OC1=O ZINC000299845184 KF Annotated Anodyne CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCCN(c2ncccc2C(=O)N2CCC[C@H]2C(N)=O)CC1 ZINC000299845199 KF Annotated Anodyne CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)N1CCCN(c2ncccc2C(=O)N2CCC[C@H]2C(N)=O)CC1 ZINC000299845200 KF Annotated Anodyne CC[C@H](C)[C@H]1OC(=O)[C@@H](NC(=O)c2cccc(O)c2O)[C@H](C)OC(=O)C(C)(C)O[C@H](CC(C)C)OC1=O ZINC000299845210 KF Annotated Clean CC[C@H](C)[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(O)c2O)[C@H](C)OC(=O)C(C)(C)O[C@H](CC(C)C)OC1=O ZINC000299845211 KF Annotated Clean COCCOCCOC(=O)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OCCOCCOC)[C@H]1c1ccc(O)cc1 ZINC000299845225 KF Annotated Anodyne COCCOCCOCCOC(=O)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OCCOCCOCCOC)[C@H]1c1ccc(O)cc1 ZINC000299845359 KF Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000299845362 KF Annotated Mild CCO[C@]12C[C@H](OC)[C@@]3(O)C[C@@H]([C@H]1[C@H]3OCc1ccccc1)[C@]13[C@@H](OC)C[C@@H](O)[C@@]4(COC)CN(CC)[C@@H]1[C@@H]2[C@H](OC)[C@@H]43 ZINC000299845467 KF Annotated Anodyne CCO[C@]12C[C@H](OC)[C@@]3(O)C[C@H]([C@H]1[C@H]3OCc1ccccc1)[C@]13[C@@H](OC)C[C@@H](O)[C@@]4(COC)CN(CC)[C@@H]1[C@@H]2[C@H](OC)[C@@H]43 ZINC000299845468 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]14[C@@]1(C)[C@H](CC(=O)OC)[C@@]5(C)C[C@@]1(O)[C@](O)([C@@H]5OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)[C@@]34O2 ZINC000299845473 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]14[C@@]1(C)[C@H](CC(=O)OC)[C@@]5(C)C[C@@]1(O)[C@](O)([C@@H]5OC(=O)[C@]1(C)O[C@H]1C)[C@@H](OC(C)=O)[C@@]34O2 ZINC000299845474 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]14[C@@]1(C)[C@H](CC(=O)OC)[C@@]5(C)C[C@@]1(O)[C@@](O)([C@H](OC(C)=O)[C@@]34O2)[C@@H]5OC(=O)[C@]1(C)O[C@H]1C ZINC000299845475 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]14[C@@]1(C)[C@H](CC(=O)OC)[C@@]5(C)C[C@@]1(O)[C@@](O)([C@H](OC(C)=O)[C@@]34O2)[C@@H]5OC(=O)[C@]1(C)O[C@@H]1C ZINC000299845476 KF Annotated Anodyne CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@]3(C)[C@@H]2CC[C@@]24C[C@]23CC[C@H]4[C@@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)C1(C)C ZINC000299845868 KF Annotated Anodyne CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]45C[C@@]4(CC[C@H]5[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@]3(C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]2C1(C)C ZINC000299845874 KF Annotated Anodyne CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@]3(C)[C@@H]2CC[C@@]24C[C@]23CC[C@H]4[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)C1(C)C ZINC000299845876 KF Annotated Anodyne CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]45C[C@@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@]3(C)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]2C1(C)C ZINC000299845879 KF Annotated Anodyne COCCNC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1CO[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1 ZINC000299845902 KF Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@H]13 ZINC000299846347 KF Annotated Anodyne O=C(O)CCCCCNS(=O)(=O)/C=C/c1ccc(NC(=O)[C@@H]2CC[C@@H](C(C(=O)O)C(=O)O)CC2)cc1 ZINC000299846404 KF Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@H]2C[C@@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@@H]5[C@H](C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299846878 KF Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@H]2C[C@@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@@H]5[C@H](C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299846879 KF Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@H]2C[C@@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@H]5[C@H](C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299846880 KF Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@H]2C[C@@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@H](C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299846881 KF Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2[C@H]3O[C@H]4O[C@@]5(O)[C@@H](O)[C@@H]6C(C)(C)CCC[C@@]46[C@H]1[C@]35C(=O)[C@]21CCC2=C(O1)[C@@]13[C@H]4[C@@H](OC(C)=O)C[C@@H]2[C@H]1O[C@H]1O[C@@]3(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@@]142 ZINC000299847002 KF Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@H]2[C@H](OC(=O)c3ccccc3)[C@H]1[C@]4(OC(C)=O)C[C@H]2OC ZINC000299847244 KF Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@H]1C[C@H]2[C@H](OC(=O)c3ccccc3)[C@H]1[C@]4(OC(C)=O)C[C@H]2OC ZINC000299847245 KF Annotated Anodyne CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CCOCC2)CO1 ZINC000299847304 KF Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N/[C@@H](Cc3cnc[nH]3)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847494 KF Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](/C=N/[C@@H](Cc3cnc[nH]3)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847497 KF Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/C=N/[C@@H](Cc3cnc[nH]3)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847499 KF Annotated Mild CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000299847567 KF Annotated Clean CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(O)c3c(c(O)c2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000299847569 KF Annotated Clean CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41C[N@+]2([O-])CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 ZINC000299847588 KF Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N/[C@@H](C)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847780 KF Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/C=N/[C@@H](C)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847781 KF Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N/[C@@H](C)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847782 KF Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](/C=N/[C@@H](C)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847784 KF Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N/[C@@H](CCC(=O)O)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847813 KF Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](/C=N/[C@@H](CCC(=O)O)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847815 KF Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/C=N/[C@@H](CCC(=O)O)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847816 KF Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](/C=N/[C@@H](CS)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847972 KF Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/C=N/[C@@H](CS)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847973 KF Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N/[C@@H](CS)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847974 KF Annotated Mild CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@]4(O)[C@@H]3CC[C@@]35C(=O)O[C@]6(C)O[C@]34CC[C@H]65)C2)O[C@@H](C)[C@H]1O ZINC000299848236 KF Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@]4(O)[C@@H]3CC[C@@]35C(=O)O[C@]6(C)O[C@]34CC[C@H]65)C2)O[C@@H](C)[C@@H]1O ZINC000299848239 KF Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@]4(O)[C@@H]3CC[C@@]35C(=O)O[C@]6(C)O[C@]34CC[C@H]65)C2)O[C@H](C)[C@H]1O ZINC000299848241 KF Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@]4(O)[C@@H]3CC[C@@]35C(=O)O[C@]6(C)O[C@]34CC[C@H]65)C2)O[C@H](C)[C@@H]1O ZINC000299848244 KF Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299848842 KF Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299848844 KF Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299848848 KF Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299848851 KF Annotated Anodyne C[C@@H]1C[C@@H]([C@H](O)C(C)(C)O)O[C@@H]2[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000299849624 KF Annotated Anodyne CC(/C=C/[C@H]1OC(C)(C)C[C@@]2(CO2)[C@@H]1O)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)C(C)C)CO1 ZINC000299849778 KF Annotated Anodyne CC[C@]1(O)C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3CC[N@@+]([O-])(C2)C1 ZINC000299850309 KF Annotated Bother CC[C@]1(O)C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3CC[N@+]([O-])(C2)C1 ZINC000299850310 KF Annotated Bother C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)COC(=O)CN1CCN(C)CC1 ZINC000299852207 KF Annotated Mild C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)COC(=O)CN1CCOCC1 ZINC000299852703 KF Annotated Mild CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@@](C)(O)CC[C@@H]3O[C@@]3(C)CO)CC[C@]21C ZINC000299853078 KF Annotated Anodyne CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@]3(C)CC[C@@H]([C@](C)(O)CO)O3)CC[C@]21C ZINC000299853407 KF Annotated Anodyne CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@]3(C)CC[C@@H]([C@@](C)(O)CO)O3)CC[C@]21C ZINC000299853408 KF Annotated Anodyne CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@]3(C)CC[C@H]([C@@](C)(O)CO)O3)CC[C@]21C ZINC000299853409 KF Annotated Anodyne CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@]3(C)CC[C@H]([C@](C)(O)CO)O3)CC[C@]21C ZINC000299853410 KF Annotated Anodyne COc1nc2c(CCN3CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)[C@@H](O)C3)c(Cl)cnc2cc1F ZINC000299853737 KF Annotated Anodyne C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1c1cccc(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)n1 ZINC000299854809 KF Annotated Anodyne C[C@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1c1cccc(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)n1 ZINC000299854810 KF Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NC[C@H]2CCCN(C)C2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299856475 KF Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NC[C@H]2CCCO2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299857244 KF Annotated Mild C=C1[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C/C)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000299862910 KF Annotated Mild Oc1cc(O)c2c(c1)O[C@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 ZINC000299864222 KF Annotated Clean CNC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)n3)[C@H](C)C2)cc1 ZINC000299865112 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(OC(C)=O)c(OC(C)=O)c2)[C@H](OC(C)=O)[C@@H]([C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1 ZINC000299866831 KF Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@@H](C(N)=O)O5)ccc2OC)c1 ZINC000299866929 KF Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@H](C(N)=O)O5)ccc2OC)c1 ZINC000299866930 KF Annotated Anodyne COc1cc(C2=NO[C@@H](COCc3cn(Cc4cc(C)cnc4N4CCOCC4)nn3)C2)cc(OC)c1OC ZINC000299867988 KF Annotated Anodyne COc1cc(C2=NO[C@H](COCc3cn(Cc4cc(C)cnc4N4CCOCC4)nn3)C2)cc(OC)c1OC ZINC000299867989 KF Annotated Anodyne CC(C)C[C@H](C=NN1CCOC1=O)NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(OCCN2CCOCC2)cc1 ZINC000299868443 KF Annotated Mild COc1cc([C@H]2CC(c3ccc(Br)cc3)=NN2C=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000299869517 KF Annotated Anodyne COc1cc([C@@H]2CC(c3ccc(Br)cc3)=NN2C=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000299869518 KF Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@H]5C[C@]6(O)[C@@H](OC)C[C@@](OC(C)=O)([C@H]5[C@H]6OC(=O)c5ccc(OC)cc5)[C@@H]([C@H](OC)[C@@H]23)[C@@H]14 ZINC000299869979 KF Annotated Anodyne C/C=C(\C)C(=O)OC[C@]1(C)O[C@]23[C@H](OC(C)=O)[C@H]1[C@H](O)[C@H](OC(=O)/C=C/c1ccccc1)[C@]2(C)[C@@H](OC(=O)COC(C)=O)CC[C@]3(C)O ZINC000299871372 KF Annotated Anodyne C/C=C(\C)C(=O)OC[C@@]1(C)O[C@]23[C@H](OC(C)=O)[C@H]1[C@H](O)[C@H](OC(=O)/C=C/c1ccccc1)[C@]2(C)[C@@H](OC(=O)COC(C)=O)CC[C@]3(C)O ZINC000299871373 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@]34[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)[C@@]5(C)O[C@H]5C)[C@@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2 ZINC000299873061 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@]34[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)[C@]5(C)O[C@H]5C)[C@@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2 ZINC000299873062 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@]34[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)[C@@]5(C)O[C@@H]5C)[C@@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2 ZINC000299873063 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@]34[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)[C@]5(C)O[C@@H]5C)[C@@]5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2 ZINC000299873064 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299873709 KF Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299873710 KF Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000299873919 KF Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2O)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000299873920 KF Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000299873921 KF Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299874035 KF Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299874036 KF Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299874037 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@H](C)CC ZINC000299874193 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299874194 KF Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000299874337 KF Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000299874338 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299874772 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299874773 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299874774 KF Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000299874844 KF Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000299874845 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 ZINC000299874971 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 ZINC000299874972 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 ZINC000299874973 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000299875097 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000299875098 KF Annotated Anodyne O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000299875313 KF Annotated Anodyne O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000299875314 KF Annotated Anodyne O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000299875315 KF Annotated Anodyne O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000299875316 KF Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)[C@H]1Cc1ccc(O)cc1 ZINC000299875660 KF Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]([C@@H]1CC=CCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000299875661 KF Annotated Anodyne CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299875906 KF Annotated Anodyne CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299875907 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000299875931 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000299875932 KF Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN)c1ccccc1 ZINC000299875944 KF Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN)c1ccccc1 ZINC000299875945 KF Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299875975 KF Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299875976 KF Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000299875977 KF Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000299875978 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299876273 KF Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299876292 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299876492 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299876493 KF Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000299876761 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000299876806 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000299876807 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299877036 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299877037 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000299877196 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299877259 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299877260 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299877261 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000299877529 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000299877530 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000299877531 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000299877532 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000299877671 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000299877672 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000299877976 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000299877977 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000299877978 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000299877979 KF Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 ZINC000299878105 KF Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c1 ZINC000299878106 KF Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 ZINC000299878107 KF Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c1 ZINC000299878108 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000299878181 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000299878182 KF Annotated Anodyne C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299878821 KF Annotated Anodyne C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299878822 KF Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN)CC(C)(C)C ZINC000299878823 KF Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN)CC(C)(C)C ZINC000299878824 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1)OCC ZINC000299878834 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1)OCC ZINC000299878835 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299878903 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299878904 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299879031 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299879032 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 ZINC000299879268 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 ZINC000299879269 KF Annotated Anodyne CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299879398 KF Annotated Anodyne CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299879399 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000299879557 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000299879558 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000299879617 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000299879618 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000299879619 KF Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299879638 KF Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299879639 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000299879703 KF Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000299879704 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299879822 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299879823 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000299880020 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000299880021 KF Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)[C@H]1Cc1ccccc1 ZINC000299880475 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000299880557 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000299880558 KF Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299880559 KF Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299880560 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299880565 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299880566 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299880567 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299880568 KF Annotated Anodyne C=C1C[C@]23C[C@H]4[C@H]5[C@@]6(C)C[C@H](OC(=O)c7ccccc7)[C@@H](OC(C)=O)[C@@]57[C@H]2[C@H](OC(C)=O)[C@@H]1[C@H](O)[C@H]3[C@H]7N4C6 ZINC000299880813 KF Annotated Mild O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000299880855 KF Annotated Anodyne O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000299880856 KF Annotated Anodyne O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000299880857 KF Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000299880972 KF Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000299880973 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](C)CO)c(OC)c1OC ZINC000299881091 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@@H](C)CO)c(OC)c1OC ZINC000299881092 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N[C@H](C)CO)c(OC)c1OC ZINC000299881093 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](C)CO)c(OC)c1OC ZINC000299881094 KF Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000299881113 KF Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000299881114 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O)OCC ZINC000299881152 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O)OCC ZINC000299881153 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O)OCC ZINC000299881154 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000299881238 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000299881239 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299881250 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299881251 KF Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1OC ZINC000299881311 KF Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000299881422 KF Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000299881423 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C)OCC ZINC000299881640 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C)OCC ZINC000299881641 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000299882302 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000299882303 KF Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000299882536 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)C2=O ZINC000299882703 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)C2=O ZINC000299882704 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299882797 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000299882798 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299882799 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN ZINC000299882845 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN ZINC000299882846 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C1 ZINC000299883121 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C1 ZINC000299883122 KF Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000299883415 KF Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000299883416 KF Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN ZINC000299883501 KF Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN ZINC000299883502 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299883618 KF Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299883619 KF Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000299884048 KF Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000299884049 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299884122 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299884123 KF Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)/C(S)=N/C)CC1(CCN(C(C)=O)CC1)O2 ZINC000299884282 KF Annotated Mild CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)/C(S)=N/C)CC1(CCN(C(C)=O)CC1)O2 ZINC000299884283 KF Annotated Mild CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCCN ZINC000299884371 KF Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCCN ZINC000299884372 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299884385 KF Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299884386 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC)OCC ZINC000299884424 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC)OCC ZINC000299884425 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC)OCC ZINC000299884426 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC)OCC ZINC000299884427 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)c3cnccn3)C2)c1 ZINC000299884771 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCCN(C)c3ccccc3)N(C(=O)c3cnccn3)C2)c1 ZINC000299884772 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299884972 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299884973 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000299884974 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000299884975 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000299884976 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299885017 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299885018 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1)OCC ZINC000299885188 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1)OCC ZINC000299885189 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299885421 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299885422 KF Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299885450 KF Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299885451 KF Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000299885778 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000299885779 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000299885934 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000299885935 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](CC(C)C)C(=O)N2 ZINC000299886133 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299886229 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299886230 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299886608 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299886609 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299886610 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)CO)c(OC)c1OC ZINC000299886715 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)c(OC)c1OC ZINC000299886716 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](C)CO)c(OC)c1OC ZINC000299886717 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)CO)c(OC)c1OC ZINC000299886718 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@H](C)O)c(OC)c1OC ZINC000299887209 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@H](C)O)c(OC)c1OC ZINC000299887210 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@@H](C)O)c(OC)c1OC ZINC000299887211 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@@H](C)O)c(OC)c1OC ZINC000299887212 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299887343 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@H](C)CC ZINC000299887344 KF Annotated Anodyne C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299887659 KF Annotated Anodyne C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299887660 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000299887760 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000299887761 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000299887762 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000299887854 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000299887855 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@H](C)O)c(OC)c1OC ZINC000299887961 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@H](C)O)c(OC)c1OC ZINC000299887962 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@@H](C)O)c(OC)c1OC ZINC000299887963 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)c(OC)c1OC ZINC000299887964 KF Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299887999 KF Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299888000 KF Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000299888001 KF Annotated Anodyne CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1Cl ZINC000003242966 KF Annotated Anodyne COCCCn1c(=O)/c(=C\c2ccccc2OC(C)C)s/c1=C(\C#N)C(=O)Nc1ccc(C(=O)O)cc1 ZINC000003331057 KF Annotated Mild COCCCn1c(=O)/c(=C/c2ccccc2OC(C)C)s/c1=C(\C#N)C(=O)Nc1ccc(C(=O)O)cc1 ZINC000003331059 KF Annotated Mild O=C(CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000003407798 KF Annotated Anodyne COC1=CC(=O)c2c(O)c3c(c(C)c2C1=O)C[C@]1(O)[C@H](O[C@@H]2CC[C@H](O[C@@H]4C[C@](C)(O)[C@H](OC(=O)c5c(C)ccc(C)c5O)[C@H](C)O4)[C@@H](C)O2)C(=O)C(C(C)=O)=C(O)[C@]1(O)C3=O ZINC000306146458 KF Annotated Mild COC1=CC(=O)c2c(O)c3c(c(C)c2C1=O)C[C@]1(O)[C@H](O[C@@H]2CC[C@H](O[C@@H]4C[C@](C)(O)[C@H](OC(=O)c5c(C)ccc(C)c5O)[C@H](C)O4)[C@H](C)O2)C(=O)C(C(C)=O)=C(O)[C@@]1(O)C3=O ZINC000306146459 KF Annotated Mild COC1=CC(=O)c2c(O)c3c(c(C)c2C1=O)C[C@]1(O)[C@H](O[C@@H]2CC[C@H](O[C@@H]4C[C@](C)(O)[C@H](OC(=O)c5c(C)ccc(C)c5O)[C@H](C)O4)[C@H](C)O2)C(=O)C(C(C)=O)=C(O)[C@]1(O)C3=O ZINC000306146460 KF Annotated Mild COC1=CC(=O)c2c(O)c3c(c(C)c2C1=O)C[C@]1(O)[C@H](O[C@@H]2CC[C@H](O[C@@H]4C[C@](C)(O)[C@H](OC(=O)c5c(C)ccc(C)c5O)[C@H](C)O4)[C@@H](C)O2)C(=O)C(C(C)=O)=C(O)[C@@]1(O)C3=O ZINC000306146461 KF Annotated Mild CC(=O)Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c(O)c2c1 ZINC000306146487 KF Annotated Clean CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C ZINC000306146828 KF Annotated Mild CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H]1C ZINC000306146829 KF Annotated Mild CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C ZINC000306146830 KF Annotated Mild CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H]1C ZINC000306146831 KF Annotated Mild COc1c(C(C)=O)c(O)cc(OS(=O)(=O)O)c1-c1c(C)cc(O)c2c1C(=O)c1cccc(O)c1C2=O ZINC000031707071 KF Annotated Clean CC(=O)c1c(O)cc(OS(=O)(=O)O)c(-c2c(C)cc(O)c3c2C(=O)c2cccc(O)c2C3=O)c1O ZINC000031707121 KF Annotated Clean COc1cc(OS(=O)(=O)O)c(-c2c(C)cc(O)c3c2C(=O)c2cccc(O)c2C3=O)c(O)c1C(C)=O ZINC000031707285 KF Annotated Clean COC(=O)[C@H]1c2c(c3ccccc3n2C(=O)OC)CCN2CC[C@@H]1[C@@H](S(=O)(=O)c1ccccc1)C2=O ZINC000031870688 KF Annotated Anodyne COC(=O)[C@@H]1c2c(c3ccccc3n2C(=O)OC)CCN2CC[C@@H]1[C@@H](S(=O)(=O)c1ccccc1)C2=O ZINC000031870689 KF Annotated Anodyne COC(=O)[C@H]1c2c(c3ccccc3n2C(=O)OC)CCN2CC[C@H]1[C@@H](S(=O)(=O)c1ccccc1)C2=O ZINC000031870690 KF Annotated Anodyne COC(=O)[C@@H]1c2c(c3ccccc3n2C(=O)OC)CCN2CC[C@H]1[C@@H](S(=O)(=O)c1ccccc1)C2=O ZINC000031870691 KF Annotated Anodyne CC1(C)CN(CC(=O)O)C[C@@H](Cc2ccc(OCC(=O)O)cc2)N(CC(=O)O)CC(C)(C)SS1 ZINC000031904952 KF Annotated Reactive COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(C(=O)O)c(C(=O)O)c1O)CC2 ZINC000032011390 KF Annotated Clean O=C(NCc1ccco1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000032086628 KF Annotated Anodyne CCn1nccc1NC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000032086763 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@]2(C)O[C@]34[C@H](OC(C)=O)[C@@]3(O)[C@@H](OC(=O)[C@]5(C)O[C@H]5C)[C@]5(C)C[C@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2 ZINC000328577244 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@]2(C)O[C@]34[C@H](OC(C)=O)[C@@]3(O)[C@@H](OC(=O)[C@@]5(C)O[C@H]5C)[C@]5(C)C[C@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2 ZINC000328577245 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@]2(C)O[C@]34[C@H](OC(C)=O)[C@@]3(O)[C@@H](OC(=O)[C@]5(C)O[C@@H]5C)[C@]5(C)C[C@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2 ZINC000328577246 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@]2(C)O[C@]34[C@H](OC(C)=O)[C@@]3(O)[C@@H](OC(=O)[C@@]5(C)O[C@@H]5C)[C@]5(C)C[C@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2 ZINC000328577247 KF Annotated Anodyne Cc1cccc(COc2ccc(/C=N\NC(=O)c3nnn(-c4nonc4N)c3CN3CCCCC3)cc2)c1 ZINC000033361860 KF Annotated Reactive Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccc(OCc3ccccc3F)cc2)c1CN1CCCCC1 ZINC000033362621 KF Annotated Reactive COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000033363651 KF Annotated Anodyne COc1c(/C=N\Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCN(C)CC3)n2)cccc1[N+](=O)[O-] ZINC000033744095 KF Annotated Mild CO[C@]1(C)C[C@@]2(CO2)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1 ZINC000033823558 KF Annotated Anodyne COc1ccc(CCc2cc(=O)c3c(o2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc1 ZINC000033833977 KF Annotated Anodyne in-vitro biogenic CO[C@@H]1CC[C@H](O)c2c1oc1c(O)c3c4c(c1c2=O)OCO[C@@H]4Cc1cc2cc(C)n(N)c(=O)c2c(O)c1-3 ZINC000033839113 KF Annotated Anodyne in-vitro CO[C@@H]1CC[C@@H](O)c2c1oc1c(O)c3c4c(c1c2=O)OCO[C@@H]4Cc1cc2cc(C)n(N)c(=O)c2c(O)c1-3 ZINC000033839114 KF Annotated Anodyne in-vitro CO[C@H]1CC[C@@H](O)c2c1oc1c(O)c3c4c(c1c2=O)OCO[C@@H]4Cc1cc2cc(C)n(N)c(=O)c2c(O)c1-3 ZINC000033839115 KF Annotated Anodyne in-vitro COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@H]1OC(=O)[C@@](O)(CCC(C)C)CC(=O)O)OCO4 ZINC000034109031 KF Annotated Anodyne COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N/OC[C@@H](O)COCc1ccco1)NS(=O)(=O)c1ccc(C)cc1 ZINC000034149232 KF Annotated Mild COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N\OC[C@@H](O)COCc1ccco1)NS(=O)(=O)c1ccc(C)cc1 ZINC000034149234 KF Annotated Mild COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/OC[C@@H](O)COCc1ccco1)NS(=O)(=O)c1ccc(C)cc1 ZINC000034149236 KF Annotated Mild Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5cnccn5)c5cc(F)ccc54)CC3)CC2)ccn1 ZINC000034178119 KF Annotated Anodyne C[C@H](Cl)C(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000034251952 KF Annotated Reactive C[C@@H](Cl)C(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000034251953 KF Annotated Reactive CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000034327024 KF Annotated Bother CS(=O)(=O)c1ccc(CN2CCN(c3c[nH]nc3-c3cc(Br)c(O)cc3O)CC2)cc1 ZINC000034717861 KF Annotated Anodyne CCOP(=O)(OCC)O[C@]1(C)C(=O)c2cc3c(c(O)c2[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2OC)[C@@H]1OC)C(=O)c1c(O)cccc1C3=O ZINC000034801810 KF Annotated Clean CCOP(=O)(OCC)O[C@]1(C)C(=O)c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2OC)[C@@H]1OC)C(=O)c1c(O)cccc1C3=O ZINC000034801811 KF Annotated Clean N#Cc1ccc(N2CCN(c3ccc(S(=O)(=O)[C@@H](CCN4C(=O)c5ccccc5C4=O)C(=O)O)cc3)CC2)cc1 ZINC000034801827 KF Annotated Mild N#Cc1ccc(N2CCN(c3ccc(S(=O)(=O)[C@H](CCN4C(=O)c5ccccc5C4=O)C(=O)O)cc3)CC2)cc1 ZINC000034801828 KF Annotated Mild Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@@H]3CCCO3)c2)c(=O)n(-c2ccccc2)n1C ZINC000034863195 KF Annotated Anodyne Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@H]3CCCO3)c2)c(=O)n(-c2ccccc2)n1C ZINC000034863196 KF Annotated Anodyne COc1ccc(CN2CCc3c(c(=O)n4ncc(C(=O)N5CCN(c6ccccc6F)CC5)c4n3C)C2)cc1 ZINC000034871675 KF Annotated Anodyne COc1ccc(CN2CCc3c(c(=O)n4ncc(C(=O)N5CCN(c6ccc(F)cc6)CC5)c4n3C)C2)cc1 ZINC000034871677 KF Annotated Anodyne COC(=O)C1(C(=O)OC)CC2=C(S(=O)(=O)c3ccccc3)C[C@H](S(=O)(=O)c3ccccc3)[C@H]2C1 ZINC000003596993 KF Annotated Anodyne CC(C)=CCC[C@@H](C)C1=C(O)C(=O)C(C)=C(c2c(I)c(=O)n(C)c(=O)n2C)C1=O ZINC000003597232 KF Annotated Mild O=C(Nc1nncs1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000003640141 KF Annotated Anodyne Cn1c(=O)[nH]c(=O)n(-c2cc(Cl)c(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(Cl)c2)c1=O ZINC000003649743 KF Annotated Anodyne Cc1cc2nnc(C(=O)N[C@@H]3N=C(c4ccccc4)c4cc(N5CCCC5)cc5c4N(CC5)C3=O)c(C)n2n1 ZINC000003827882 KF Annotated Anodyne Cc1nn(C)cc1S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1 ZINC000003838287 KF Annotated Anodyne CCCCS(=O)(=O)N[C@H](CC#Cc1ccc2c(c1)c(=O)n(CCC1CCNCC1)c(=O)n2Cc1ccccc1)C(=O)O ZINC000003842590 KF Annotated Mild CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2n1)NS(C)(=O)=O ZINC000003915845 KF Annotated Anodyne O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12 ZINC000003916653 KF Annotated Anodyne CO[C@H]1C[C@@H](O)[C@H](OC)c2oc3c4c5c(c(O)c3c(=O)c21)-c1c(cc2c(Cl)c(C)n(N)c(=O)c2c1O)C[C@H]5OCO4 ZINC000003917372 KF Annotated Anodyne CCCC[C@@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2C(=O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000003930615 KF Annotated Mild CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O ZINC000003932407 KF Annotated Anodyne CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C[C@H]1CCC[C@H]2CCCC[C@@H]21)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000003935627 KF Annotated Anodyne COC(=O)[C@H]1O[C@@]12[C@](C)(C(=O)c1ccoc1)CC[C@H]([C@@H](C)O)[C@@]2(C)C(=O)/C=C1\C=CC(=O)OC1(C)C ZINC000003940254 KF Annotated Mild COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCO ZINC000003943969 KF Annotated Mild COC(=O)c1ccccc1NC(=O)CN(C)C(=O)[C@@H]1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000003944141 KF Annotated Mild CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(=O)O2)[C@]1(CCCCCc1ccccc1)OC(=O)NC(=O)CCl ZINC000003946265 KF Annotated Reactive COC(=O)/C(C#N)=C(\Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O ZINC000003955434 KF Annotated Reactive Nc1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)OC2CCCC2)c1 ZINC000003962660 KF Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)OCc1ccccc1 ZINC000003964776 KF Annotated Anodyne COc1ccc(COC(=O)N/N=C2\C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(c5ccc(F)cc5F)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000003965652 KF Annotated Reactive CCOC(=O)N/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@@H]3CC[C@@H]12 ZINC000003965661 KF Annotated Reactive Cc1cc(C(=O)Nc2cccn([C@@H](Cc3ccc(F)c(F)c3)C(=O)N[C@H](/C=C/C(=O)OC(C)C)C[C@@H]3CCNC3=O)c2=O)no1 ZINC000003972131 KF Annotated Anodyne COc1cc2c(cc1OC)C(c1ccnc(-n3ccc4c(OCCN5CCOCC5)cccc4c3=O)c1)=N[C@H](CO)C2 ZINC000003973874 KF Annotated Anodyne CC[C@@H](NC(=O)c1ccc(C(=N)N2CCC(O)CC2)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 ZINC000003979012 KF Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn6c5c4OC[C@H]6C)CC3)c(F)c2)C(=O)O1 ZINC000003980023 KF Annotated Anodyne CO/N=C/c1ccc(/C=C/C(=O)NC[C@H]2CN(c3ccc(N4CCS(=O)CC4)c(F)c3)C(=O)O2)cc1 ZINC000003988118 KF Annotated Mild CC(=O)Oc1cccc(C(=O)NCCCCCN(CC(=O)O)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000003989786 KF Annotated Anodyne COc1ccc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@](C)(CC[C@]45OC(=O)[C@](OC)(C(=O)[C@]24C)C5(C)C)O3)cc1 ZINC000003991138 KF Annotated Anodyne O=c1[nH]cnc2c1ncn2[C@@H](CO)O[C@@H](CO)COC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000035033774 KF Annotated Anodyne C=C(Br)CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1 ZINC000035049827 KF Annotated Mild Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccc(C#N)c2)c1 ZINC000035049831 KF Annotated Mild NC(=O)[C@@H](N)CSCC(=O)Nc1ccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c(C(=O)O)c1 ZINC000035264185 KF Annotated Anodyne O=C(C[C@@H]1CN(Cc2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 ZINC000035270087 KF Annotated Anodyne Cc1cn([C@H]2C=C[C@@H](CO[P@]3(=O)OCc4cccc(-c5cccc(CO)c5O)c4O3)O2)c(=O)[nH]c1=O ZINC000035270793 KF Annotated Anodyne in-vivo Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cccc(-c5cccc(CO)c5O)c4O3)O2)c(=O)[nH]c1=O ZINC000035271259 KF Annotated Anodyne in-vivo Cc1ccc(S(=O)(=O)C[C@@H](O)[C@@H](O)C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1 ZINC000035873635 KF Annotated Anodyne CC[C@H]1/C=C/[C@@H](O)[C@@H](C)OC(=O)/C(C)=C\[C@H]2C(=O)NC3=CC(=O)c4c(cc(C)c(O)c4C(=O)CC1)[C@]32O ZINC000035923152 KF Annotated Mild COc1cc(F)c2ncc(F)c(CCN3C[C@@H](O)[C@@H](CNCc4ccc5c(n4)NC(=O)CS5)C3)c2c1 ZINC000035923260 KF Annotated Anodyne COc1ccc2nccc(N3CC[C@H](SCCNS(=O)(=O)c4ccc5c(c4)OCCO5)C3)c2n1 ZINC000035936797 KF Annotated Anodyne COc1ccc2nccc(N3CC[C@@H](SCCNS(=O)(=O)c4ccc5c(c4)OCCO5)C3)c2n1 ZINC000035936799 KF Annotated Anodyne NC(=O)C12CC3C[C@@H](C1)C(NC(=O)[C@@H](C1CC1)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)[C@H](C3)C2 ZINC000035936880 KF Annotated Anodyne O=C(C[C@@H]1CN(C(=O)Nc2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 ZINC000036089223 KF Annotated Anodyne O=C(C[C@H]1CN(C(=O)Nc2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 ZINC000036089227 KF Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](CC[N+](=O)[O-])CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H](O)[C@@H](O)[C@H]1O ZINC000036107860 KF Annotated Bother C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](CC[N+](=O)[O-])CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H](O)[C@@H](O)[C@H]1O ZINC000036107861 KF Annotated Bother C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](CC[N+](=O)[O-])CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@H](O)[C@@H](O)[C@H]1O ZINC000036107862 KF Annotated Bother C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](CC[N+](=O)[O-])CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@H](O)[C@@H](O)[C@H]1O ZINC000036107863 KF Annotated Bother CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1 ZINC000036124600 KF Annotated Anodyne CCOC(=O)[C@H]1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC(=O)N1Cc1ccc(C(=N)N(C)C)cc1 ZINC000036126799 KF Annotated Anodyne CCCS(=O)(=O)N1CCC(CNC(=O)c2cc(F)c(Cl)cc2Cl)(C(=O)N2CCOCC2)CC1 ZINC000036143449 KF Annotated Anodyne C[C@H]1Cc2cc(O)c3c(c2C(=O)O1)C(=O)C=C(C1=CC(=O)c2c(c(O)cc4c2C(=O)O[C@H](C)C4)C1=O)C3=O ZINC000036161273 KF Annotated Mild C[C@H]1Cc2cc(O)c3c(c2C(=O)O1)C(=O)C=C(C1=CC(=O)c2c(c(O)cc4c2C(=O)O[C@@H](C)C4)C1=O)C3=O ZINC000036161278 KF Annotated Mild C[C@@H]1Cc2cc(O)c3c(c2C(=O)O1)C(=O)C=C(C1=CC(=O)c2c(c(O)cc4c2C(=O)O[C@H](C)C4)C1=O)C3=O ZINC000036161282 KF Annotated Mild COc1cc(C)c(Sc2cnc(NC(=O)C3CC3)s2)cc1C(=O)N1CCN(C(=O)CN(C)C)CC1 ZINC000036184872 KF Annotated Anodyne O=C(O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(=O)O)n1)c1ccc2c(c1)OCO2 ZINC000036269257 KF Annotated Anodyne O=C(O)C[C@@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(=O)O)n1)c1ccc2c(c1)OCO2 ZINC000036269261 KF Annotated Anodyne Cn1nc(C[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)CCc1ccc2c(n1)NCCC2 ZINC000036269291 KF Annotated Anodyne Cn1nc(C[C@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)CCc1ccc2c(n1)NCCC2 ZINC000036269295 KF Annotated Anodyne N[C@H]1CN(c2cc(N3CCn4cc(C(F)(F)F)nc4C3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F ZINC000036310931 KF Annotated Anodyne N[C@@H]1CN(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)ncn2)C[C@H]1c1cc(F)c(F)cc1F ZINC000036310979 KF Annotated Anodyne CSCC[C@H](NC(=O)CN1C(=O)N(CCCc2c[nH]cn2)C(=O)[C@]1(C)c1cccc2ccccc12)C(=O)O ZINC000036330403 KF Annotated Anodyne CSCC[C@H](NC(=O)CN1C(=O)N(CCCc2c[nH]cn2)C(=O)[C@@]1(C)c1cccc2ccccc12)C(=O)O ZINC000036330404 KF Annotated Anodyne CSCC[C@H](NC(=O)CN1C(=O)N(CCc2c[nH]cn2)C(=O)[C@]1(C)c1cccc2ccccc12)C(=O)O ZINC000036330437 KF Annotated Anodyne CSCC[C@H](NC(=O)CN1C(=O)N(CCc2c[nH]cn2)C(=O)[C@@]1(C)c1cccc2ccccc12)C(=O)O ZINC000036330438 KF Annotated Anodyne O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccc([N+](=O)[O-])cc4)c3)cc21 ZINC000036338509 KF Annotated Bother Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3ccc(/C(O)=N/S(C)(=O)=O)cc3)C2=O)cc1 ZINC000036380244 KF Annotated Mild C=CCN1c2ccccc2[C@]23CCC(=O)N(CCc4ccccn4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000036381567 KF Annotated Mild COCCN1C(=O)CC[C@@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@@H]2N(Cc1ccccc1)c1ccccc13 ZINC000036381574 KF Annotated Anodyne CC#CCN1c2ccccc2[C@]23CCC(=O)N(CCCOC(C)C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000036381575 KF Annotated Mild CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O ZINC000036383263 KF Annotated Anodyne CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O ZINC000036383264 KF Annotated Anodyne CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000036388112 KF Annotated Anodyne CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000036388212 KF Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccco3)C(=O)[C@@]12C ZINC000036389018 KF Annotated Anodyne CO/N=C/C=C/C(=O)N/C=C/C[C@@H]1CC(=O)O[C@@H](C)/C=C/[C@@H](O)/C(C)=C\Cc2cccc(O)c2C(=O)O1 ZINC000036447315 KF Annotated Mild CC(C)CC[C@@]1(N)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000036479680 KF Annotated Mild CC(C)CC[C@]1(O)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000036488416 KF Annotated Mild CCCCNc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2ccccn2)n1 ZINC000036489895 KF Annotated Anodyne CCN(CC)[N+](=O)NOCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(NC(C)=O)cc1 ZINC000377799876 KF Annotated Anodyne Cc1cc(N=C2C=CC(=NC(O)=c3ccc(=C(O)Nc4ccc(Nc5cc(C)[n+](C)c(N)n5)cc4)cc3)C=C2)nc(=N)n1C ZINC000377819969 KF Annotated Mild CC(=O)OCON[N+](=O)N(C)CCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(Br)cc1 ZINC000377841254 KF Annotated Anodyne CCC[C@@H](OC(=O)CON[N+](=O)N(CC)CC)C1=CC(=C(Br)Br)OC1=O ZINC000377848781 KF Annotated Anodyne CCC[C@H](OC(=O)CON[N+](=O)N(CC)CC)C1=CC(=C(Br)Br)OC1=O ZINC000377848782 KF Annotated Anodyne COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000038139330 KF Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)C(=O)[C@@](C)(O)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000038139434 KF Annotated Mild CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)[C@H](C)N(O)[C@@H]12)C(C)C ZINC000038139563 KF Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23CCC(=O)N(Cc2cc(OC)c(OC)c(OC)c2)C3=N1 ZINC000038142200 KF Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)CC(C)C)C3=N1 ZINC000038142220 KF Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@]2([C@H]3C/C=C\CN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2 ZINC000038143086 KF Annotated Anodyne O=C(NCc1ccc(F)cc1)[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@H]1c1cccc(OCCO)c1 ZINC000038144447 KF Annotated Anodyne CC[C@H](C)[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCCCN=C(N)N)nn1 ZINC000038144595 KF Annotated Mild CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1F ZINC000038144611 KF Annotated Anodyne O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@@H](C1CC1)N1C(=O)CN(Cc3ccccn3)C(=O)[C@@]21Cc1ccccc1 ZINC000038145420 KF Annotated Anodyne O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@@H](/C=C/c1ccccc1)N1C(=O)CN(CCO)C(=O)[C@@]21Cc1ccccc1 ZINC000038145421 KF Annotated Anodyne COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](/C=C/c1ccccc1)N1C(=O)CN(Cc3ccccc3)C(=O)[C@@]21Cc1ccccc1 ZINC000038145427 KF Annotated Anodyne COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)o1)N1C(=O)CN(Cc3ccc(-c4ccccc4)cc3)C(=O)[C@@]21C ZINC000038145435 KF Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]13 ZINC000038145443 KF Annotated Anodyne CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCOCC3)C(=O)[C@H]24)cc1 ZINC000038147174 KF Annotated Anodyne CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCOCC3)C(=O)[C@H]24)cc1 ZINC000038147175 KF Annotated Anodyne CSc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCOCC3)C(=O)[C@H]24)c1 ZINC000038147194 KF Annotated Anodyne CSc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCOCC3)C(=O)[C@H]24)c1 ZINC000038147195 KF Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1Cl ZINC000038147200 KF Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1Cl ZINC000038147201 KF Annotated Anodyne Cc1sc2ncn(CC(=O)NCCCN3C[C@@H](C)C[C@H](C)C3)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 ZINC000038147250 KF Annotated Anodyne CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C/[C@H]1C ZINC000038149090 KF Annotated Anodyne CSCC[C@@H]1NC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC1=O ZINC000038149099 KF Annotated Anodyne CCOC(=O)N/N=C1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@@H]21 ZINC000038149182 KF Annotated Reactive CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]3CC[C@@H]12 ZINC000038149194 KF Annotated Reactive COC(=O)[C@@H](c1ccccc1)N(C)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[C@@H](C(=O)OC)c2ccccc2)c1 ZINC000038152150 KF Annotated Anodyne CS(=O)(=O)N(Cc1cccc(CN([C@H](C(=O)O)c2ccccc2)S(C)(=O)=O)c1)[C@H](C(=O)O)c1ccccc1 ZINC000038152157 KF Annotated Anodyne CN1c2cccnc2N(C)c2nc(CNCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152848 KF Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152850 KF Annotated Clean O=C1c2ccccc2C(=O)N1CO/N=C\c1cc[n+](CCC[n+]2ccc(/C=N\OCN3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000038155112 KF Annotated Mild in-vitro CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H]([C@H](C)O)NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O ZINC000038155166 KF Annotated Anodyne CCOC(=O)c1cc(C#N)c(N2CCN(/C(O)=N/S(=O)(=O)c3ccc(Cl)s3)C[C@@H]2C)nc1C ZINC000038228800 KF Annotated Mild CCOC(=O)c1cc(C#N)c(N2CCN(/C(O)=N/S(=O)(=O)c3ccc(Cl)s3)C[C@H]2C)nc1C ZINC000038228802 KF Annotated Mild CCOC(=O)c1cc(C#N)c(N2CCN(/C(O)=N/S(=O)(=O)c3ccccc3)CC2)nc1C(F)(F)F ZINC000038246507 KF Annotated Mild COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)OCCO)cc1 ZINC000038336884 KF Annotated Anodyne O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@H]1O[C@@H](CO)C(F)(F)[C@@H](O)[C@H]1O ZINC000038363266 KF Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@@H](CO)C(F)(F)[C@@H](O)[C@H]1O ZINC000038363267 KF Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@H]1O[C@@H](CO)C(F)(F)[C@@H](O)[C@@H]1O ZINC000038363269 KF Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@@H](CO)C(F)(F)[C@@H](O)[C@@H]1O ZINC000038363271 KF Annotated Bother NC[C@@H]1O[C@H](n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@H](O)[C@@H]1F ZINC000038363287 KF Annotated Bother NC[C@@H]1O[C@@H](n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@H](O)[C@@H]1F ZINC000038363289 KF Annotated Bother NC[C@@H]1O[C@H](n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)NC4=O)[C@@H](O)[C@H](O)[C@@H]1F ZINC000038363290 KF Annotated Bother NC[C@@H]1O[C@@H](n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)NC4=O)[C@@H](O)[C@H](O)[C@@H]1F ZINC000038363292 KF Annotated Bother O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3cnc(CO)n3C2=O)CC1 ZINC000038520849 KF Annotated Anodyne O=C(O[C@@H]1[C@@H](SCCO)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000038579929 KF Annotated Clean C/N=C1\N=C(Nc2nc(Cc3ccc(OC)cc3)c(Cc3ccc(OC)c(OC)c3O)n2C)C(=O)N1C ZINC000038853244 KF Annotated Mild CC1(C)CC(=O)c2c(-c3ccc(Cl)cc3)c(C#N)c(=S)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2C1 ZINC000038993780 KF Annotated Mild CO[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1 ZINC000038994189 KF Annotated Anodyne NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4ccc(N5CCOCC5)cc4c3=O)cc2)CC1 ZINC000004019721 KF Annotated Anodyne CCOc1cc2[nH]c(=O)n(CC3CCC(C(=O)N4CCC(C(N)=O)(N5CCCCC5)CC4)CC3)c(=O)c2cc1OCC ZINC000004019743 KF Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOCCO)cc1OC ZINC000004039685 KF Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOCCO)cc1OC ZINC000004039688 KF Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOCCO)cc1OC ZINC000004039694 KF Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOCCO)cc1OC ZINC000004039699 KF Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCCN2CCOCC2)cc1 ZINC000004040933 KF Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCCN2CCOCC2)cc1 ZINC000004040934 KF Annotated Bother COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCOCCO ZINC000004041131 KF Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCOCCO ZINC000004041135 KF Annotated Anodyne COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCOCCO ZINC000004041136 KF Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCOCCO ZINC000004041138 KF Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 ZINC000004043094 KF Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 ZINC000004043095 KF Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 ZINC000004043103 KF Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 ZINC000004043106 KF Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC ZINC000004043113 KF Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC ZINC000004043122 KF Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC ZINC000004043131 KF Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC ZINC000004043148 KF Annotated Bother COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000004044790 KF Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000004044791 KF Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000004044792 KF Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000004044793 KF Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c([N+](=O)[O-])cc1OC ZINC000004044821 KF Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c([N+](=O)[O-])cc1OC ZINC000004044822 KF Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c([N+](=O)[O-])cc1OC ZINC000004044823 KF Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c([N+](=O)[O-])cc1OC ZINC000004044824 KF Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCC(C)(C)CO)c([N+](=O)[O-])cc1OC ZINC000004045640 KF Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCC(C)(C)CO)c([N+](=O)[O-])cc1OC ZINC000004045641 KF Annotated Bother C[C@H](O)CN(C[C@@H](C)O)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3Cl)nc2n1 ZINC000004048539 KF Annotated Anodyne C[C@@H](O)CN(C[C@@H](C)O)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3Cl)nc2n1 ZINC000004048540 KF Annotated Anodyne C[C@H](O)CN(C[C@H](C)O)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3Cl)nc2n1 ZINC000004048541 KF Annotated Anodyne CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)CC1 ZINC000004054459 KF Annotated Bother CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)CC1 ZINC000004054464 KF Annotated Bother CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)CC1 ZINC000004054475 KF Annotated Bother CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)CC1 ZINC000004054480 KF Annotated Bother O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004054717 KF Annotated Bother O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004054719 KF Annotated Bother CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000004056035 KF Annotated Bother CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000004056036 KF Annotated Bother CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000004056037 KF Annotated Bother COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC ZINC000004075576 KF Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC ZINC000004075577 KF Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC ZINC000004075578 KF Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC ZINC000004075579 KF Annotated Anodyne COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000004075590 KF Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000004075591 KF Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000004075592 KF Annotated Bother O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004080839 KF Annotated Bother O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004080840 KF Annotated Bother O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004080841 KF Annotated Bother O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004080843 KF Annotated Bother O=C(/C=C/c1ccc(O)c2c1[C@@H](C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O ZINC000004097775 KF Annotated Clean in-vitro biogenic O=c1oc2c(O)c3oc(=O)c4c5c(oc(=O)c6cc(O)c(O)c(O)c65)c(O)c5oc(=O)c(c2c2c(O)c(O)c(O)cc12)c3c54 ZINC000004098621 KF Annotated Clean in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]3OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C ZINC000004098807 KF Annotated Anodyne in-vitro CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCCN1CCN(C)CC1 ZINC000004109446 KF Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCCN1CCN(C)CC1 ZINC000004109447 KF Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCCN1CCN(C)CC1 ZINC000004109449 KF Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCCN1CCN(C)CC1 ZINC000004109453 KF Annotated Bother CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCN1CCOCC1 ZINC000004151990 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCN1CCOCC1 ZINC000004151994 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCN1CCOCC1 ZINC000004151997 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCN1CCOCC1 ZINC000004152000 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCN1CCOCC1 ZINC000004152016 KF Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCN1CCOCC1 ZINC000004152017 KF Annotated Bother CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153698 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153699 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153700 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153701 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153710 KF Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153711 KF Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153712 KF Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153713 KF Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153714 KF Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153715 KF Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153716 KF Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153717 KF Annotated Bother CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154514 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154515 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154516 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154517 KF Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154544 KF Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154546 KF Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154551 KF Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154554 KF Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154557 KF Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154563 KF Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154566 KF Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004154573 KF Annotated Bother NC(=O)C1(N2CCCCC2)CCN(C(=O)Cc2csc(Nc3nc(S)nc4ccccc34)n2)CC1 ZINC000004177746 KF Annotated Anodyne CN1CCN(CCCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)CC1 ZINC000004205173 KF Annotated Bother CN1CCN(CCCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)CC1 ZINC000004205176 KF Annotated Bother CN1CCN(CCCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)CC1 ZINC000004205178 KF Annotated Bother CN1CCN(CCCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)CC1 ZINC000004205184 KF Annotated Bother O=C(NCCN1CCOCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004205524 KF Annotated Bother O=C(NCCN1CCOCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004205527 KF Annotated Bother CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000004208209 KF Annotated Bother CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000004208210 KF Annotated Bother CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000004208211 KF Annotated Bother CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000004208212 KF Annotated Bother O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004210150 KF Annotated Bother O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004210156 KF Annotated Bother O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004210170 KF Annotated Bother CN=C(S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356317 KF Annotated Mild CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000004356756 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000004356759 KF Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000004356762 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000004356765 KF Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000004356796 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000004356799 KF Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000004356803 KF Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000004356807 KF Annotated Anodyne CN=C(S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356980 KF Annotated Mild CCCCOC[C@H](CN1C(=O)N(C[C@H](COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O ZINC000040163078 KF Annotated Anodyne in-man COc1cccc(C[n+]2cn3cc(C4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc3c2SC)c1 ZINC000040379512 KF Annotated Anodyne CN(C)C(=O)/C(C#N)=C(\Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O ZINC000040379776 KF Annotated Reactive COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OS(=O)(=O)O)=C1c1ccc(O)cc1 ZINC000040392713 KF Annotated Anodyne CN(C)CCc1cn([C@@H](c2ccc(O)c(O)c2)[C@@H]2Oc3ccc(/C=C\OS(=O)(=O)O)cc3O2)cn1 ZINC000040394721 KF Annotated Clean CN(C)CCc1cn([C@H](c2ccc(O)c(O)c2)[C@@H]2Oc3ccc(/C=C\OS(=O)(=O)O)cc3O2)cn1 ZINC000040394722 KF Annotated Clean CN(C)CCc1cn([C@@H](c2ccc(O)c(O)c2)[C@H]2Oc3ccc(/C=C\OS(=O)(=O)O)cc3O2)cn1 ZINC000040394723 KF Annotated Clean CN(C)CCc1cn([C@H](c2ccc(O)c(O)c2)[C@H]2Oc3ccc(/C=C\OS(=O)(=O)O)cc3O2)cn1 ZINC000040394724 KF Annotated Clean C=CCOC(=O)N[C@H]1c2cc(OCOCCOC)ccc2N(C(=O)c2ccccc2)[C@@H](CC(=O)O)[C@@H]1O ZINC000040408156 KF Annotated Mild CN1C[C@H]2C[C@@H]1CN2c1ccc(N/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1 ZINC000040423781 KF Annotated Anodyne CN1C(=N)N(C)[C@]2(C1=O)c1[nH]c3ccccc3c1C[C@]1(C(=O)N(C)C(=N)N1C)[C@H]2c1c[nH]c2ccccc12 ZINC000040424084 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)COc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2O)cc1)C(=O)O ZINC000040428664 KF Annotated Anodyne CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C[C@@H](N)Cc3ccccc3)[C@H](Cc3ccccc3)C2)c1 ZINC000040533551 KF Annotated Anodyne CCN1CCN(Cc2cc(NC(=O)c3nc4ccccc4nc3OC)cc(N3CCN(CC)CC3)c2O)CC1 ZINC000040564318 KF Annotated Clean O=S(=O)(/N=C1\NCCN1C(=S)SN1CCn2c1nsc2=S)c1ccc(F)c(Cl)c1 ZINC000040565231 KF Annotated Mild CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1 ZINC000040567793 KF Annotated Bother CO[C@]12CCCC[C@]1(OC)O[C@@H]1[C@H](COC(C)C)O[C@@H](OCC(=O)O)[C@H](OCc3ccccc3)[C@H]1O2 ZINC000040737953 KF Annotated Anodyne CO[C@]12CCCC[C@]1(OC)O[C@H]1[C@@H](O2)[C@H](COC(C)C)O[C@@H](OCC(=O)O)[C@@H]1OCc1ccccc1 ZINC000040737956 KF Annotated Anodyne C#CCNCC(=O)N(CC(=O)N(CC(N)=O)CC(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc2ccccc2c1 ZINC000040763947 KF Annotated Mild COC(=O)[C@H](CCSC)NC(=O)CN1C(=O)N(Cc2c[nH]cn2)C(=O)[C@]1(C)c1cccc2ccccc12 ZINC000040764127 KF Annotated Anodyne COC(=O)[C@H](CCSC)NC(=O)CN1C(=O)N(Cc2c[nH]cn2)C(=O)[C@@]1(C)c1cccc2ccccc12 ZINC000040764128 KF Annotated Anodyne CC(C)[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C/[C@H]1C ZINC000040791437 KF Annotated Anodyne in-vitro CC(C)[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)/C=C/[C@H]1C ZINC000040791438 KF Annotated Anodyne in-vitro CC(C)[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)/C=C/[C@@H]1C ZINC000040791439 KF Annotated Anodyne in-vitro CC(C)(C)CCN1C(=O)[C@@H](C2=CS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)[C@@H]1C(C)(C)C ZINC000040836054 KF Annotated Anodyne COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(CCN5CCOCC5)CC4)cc2)CC3)cc1 ZINC000040862894 KF Annotated Anodyne COc1ccc(N/C(=N\C(=O)c2ccc(N(C)C)cc2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1 ZINC000040867145 KF Annotated Mild COC(=O)C[C@](O)(CC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000040873450 KF Annotated Anodyne Cc1cc2cc(N/C(=N\C(=O)c3ccno3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 ZINC000040895213 KF Annotated Mild O=C1CSSCC(=O)Nc2cccc(n2)NC(=O)CSSCC(=O)Nc2cccc(n2)N1 ZINC000040901043 KF Annotated Reactive O=C1CCSCCC(=O)Nc2cccc(n2)NC(=O)CCSCCC(=O)Nc2cccc(n2)N1 ZINC000040914449 KF Annotated Anodyne CC(C)(C)CCN1C(=O)[C@H](C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@H]2CCCC[C@@H]21 ZINC000040916121 KF Annotated Anodyne CC(C)(C)CCN1C(=O)[C@@H](C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2CCCC[C@@H]21 ZINC000040916125 KF Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCC[C@@H]3N(Cc3ccccc3)C1=O)N2 ZINC000040918956 KF Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3CCC[C@H]3N(Cc3ccccc3)C1=O)N2 ZINC000040918957 KF Annotated Anodyne CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1 ZINC000040933573 KF Annotated Anodyne COc1ccc(Cn2c3c(c4scc(Br)c42)/C(=C2\NC(N)=NC2=O)CCNC3=O)cc1 ZINC000040933803 KF Annotated Anodyne Cc1ncc2n1C(=O)N(N1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2 ZINC000040937149 KF Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(CCn3cc(C)c(=O)[nH]c3=O)nn2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000042802684 KF Annotated Mild CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC1=O ZINC000042804415 KF Annotated Anodyne CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccccc1C[N+]1(C)CCOCC1 ZINC000042804911 KF Annotated Bother COC1=CC(=O)c2c(O)c(OC)c3c(c2C1=O)-c1c2c(c(O)c(OC)c1[C@@H](C(C)=O)[C@@](C)(O)C3)C(=O)C=C(OC)C2=O ZINC000042805917 KF Annotated Mild in-vitro N[C@@H](CC(=O)NC1(c2nc3ccc(OCCN4CCOCC4)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F ZINC000042806892 KF Annotated Anodyne O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(OP(=O)(OCc4ccccc4)OCc4ccccc4)c21)OCO3 ZINC000042808510 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)(CC[C@H](CO)CCO)[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2 ZINC000042833751 KF Annotated Anodyne C=C1[C@@H](O)[C@@H]2[C@@H]3[C@@H]4C(=C(C)[C@@H]3[C@]13[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@](C)(O)[C@H]23)[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]4(C)O ZINC000042834136 KF Annotated Mild COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C4(CN5CCOCC5)CC4)cc2)CC3)cc1 ZINC000042834201 KF Annotated Anodyne C=C[C@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@](C)(CO[C@@H]4O[C@@H]([C@@H](O)OC(C)=O)[C@H](O)[C@]4(O)OC(C)=O)[C@@H]3CC[C@@]2(C)O1 ZINC000042834246 KF Annotated Mild C=C[C@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@](C)(CO[C@@H]4O[C@@H]([C@H](O)OC(C)=O)[C@H](O)[C@]4(O)OC(C)=O)[C@@H]3CC[C@@]2(C)O1 ZINC000042834248 KF Annotated Mild CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC[C@@]5(C)O[C@@H]5C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000042834456 KF Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OCC[C@@]5(C)O[C@@H]5C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000042834460 KF Annotated Anodyne COC(=O)C[C@H]1C(C)(C)O[C@@]23OCC4=C5[C@H](O)C[C@@H](c6ccco6)[C@]5(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4[C@@]12CCC3=O ZINC000042834599 KF Annotated Anodyne COc1cc(O)c2c(c1)[C@H]([C@H]1OC[C@H](OC(C)=O)[C@H](OC(=O)C=C(C)C)[C@H]1O)c1cc(C)cc(O)c1C2=O ZINC000042834767 KF Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(CCCn3cc(C)c(=O)[nH]c3=O)nn2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000042834780 KF Annotated Mild Cn1cnc(S(=O)(=O)N(CCCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(c3ncccn3)CC2)c1 ZINC000042834807 KF Annotated Mild CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]([C@H]1C)[C@@H](OC(C)=O)[C@]13O[C@@]1(C)C(=O)O[C@H]3/C=C(/C)CC[C@H]2OC(C)=O ZINC000042834917 KF Annotated Anodyne CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C ZINC000042834984 KF Annotated Anodyne CC(=O)O[C@H]1CC([C@H](C)[C@H](O)[C@@H]2C[C@H](C)C(=O)O2)=C2CC[C@]3(O)C[C@]45OC(=O)C[C@@]4(O)OC(C)(C)[C@@H]5CC[C@H]3[C@]21C ZINC000042835116 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@@H]([C@]13CC4=C([C@@H]5C(=O)c6c(O)ccc(O)c6C(=O)[C@H]5C(O)=C4)[C@H]1C=C[C@@H](O)[C@H]3O)OC2=O ZINC000042835164 KF Annotated Clean COc1ccc2oc3c(O)c4c(c(O)c3c(=O)c2c1O)-c1c(cc2c(c1O)C(=O)N1[C@@](C)(CO)C(=O)O[C@]1(C)C2)CC4 ZINC000042835308 KF Annotated Bother in-vitro COc1ccc2oc3c(O)c4c(c(O)c3c(=O)c2c1O)-c1c(cc2c(c1O)C(=O)N1[C@](C)(C2)OC(=O)[C@]1(C)CO)CC4 ZINC000042835310 KF Annotated Bother in-vitro COc1ccc2oc3c(O)c4c(c(O)c3c(=O)c2c1O)-c1c(cc2c(c1O)C(=O)N1[C@@](C)(C2)OC(=O)[C@@]1(C)CO)CC4 ZINC000042835312 KF Annotated Bother in-vitro COc1ccc2oc3c(O)c4c(c(O)c3c(=O)c2c1O)-c1c(cc2c(c1O)C(=O)N1[C@](C)(C2)OC(=O)[C@@]1(C)CO)CC4 ZINC000042835314 KF Annotated Bother in-vitro CC[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000042835587 KF Annotated Anodyne COC(=O)C[C@](O)(CCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2C[C@H](O)c2cc4c(cc2[C@H]13)OCO4 ZINC000042835864 KF Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2[C@]34CCC(=O)[C@@]3(O)OC(C)(C)[C@@H]4C[C@@H](O)[C@@]2(C)[C@@H]2C(=O)C[C@@H](c3ccco3)[C@]2(C)[C@H]1OC(C)=O ZINC000042850888 KF Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@H]5CO[C@]6(C)O[C@@H](O)/C(=C/C[C@@H]43)[C@H]56)C2)O[C@H](C)[C@H]1O ZINC000042851154 KF Annotated Anodyne CC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)OC(=O)[C@H]1C ZINC000042851738 KF Annotated Anodyne CC1=C[C@H]([C@H](O)[C@H](C)[C@@H]2C[C@H]3O[C@]34[C@@H]3CC[C@@H]5C(C)(C)O[C@H]6CC(=O)O[C@]65C[C@]3(O)CC[C@@]24C)OC1=O ZINC000042851852 KF Annotated Anodyne CCCCOC(=O)C[C@H](C)N[P@@](=O)(COCCn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OCCCC ZINC000042875354 KF Annotated Anodyne CCCCOC(=O)C[C@H](C)N[P@](=O)(COCCn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OCCCC ZINC000042875357 KF Annotated Anodyne CN(C)C(=O)/C(C#N)=C(\Nc1cccc2c(Br)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O ZINC000042876011 KF Annotated Reactive CCCCCCCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)O[C@H](CCCCCCC)CC(=O)N[C@@H](CO)C(=O)O1 ZINC000042876206 KF Annotated Mild C=C1CC[C@H](OC(=O)C(C)C)[C@@]2(C)[C@@H](OC(C)=O)CC[C@@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000042876372 KF Annotated Reactive COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OC[C@]4([C@@H](C)O)[C@@H](O)[C@@H](O)[C@@H]3[C@@]1(C)CC[C@@]1(C)CC=C(C)C[C@]12O ZINC000042876468 KF Annotated Anodyne C=C1CC[C@]2(C)CC[C@]3(C)[C@H]4[C@H](O)[C@H](O)[C@@]5([C@@H](C)O)COC(=O)C=C[C@H]5[C@]4(C)CC[C@@]3(C(=O)OC)[C@]2(O)C1 ZINC000042876883 KF Annotated Mild COc1ccc(N/C(=N\C(=O)c2ccc(OC)c(OC)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1 ZINC000042876966 KF Annotated Mild Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)Nc3ncccc31)c(=O)n2CC(=O)N(C)C ZINC000042877653 KF Annotated Anodyne CCCC[C@@H](COC(=O)C(C)(C)C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000042877668 KF Annotated Anodyne CCCC[C@H](COC(=O)C(C)(C)C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000042877674 KF Annotated Anodyne CCCC[C@H](COC(=O)C(C)(C)C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000042877682 KF Annotated Anodyne CC[C@@H](C)[C@@H](COC(=O)C(C)(C)C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000042877842 KF Annotated Anodyne CC[C@H](C)[C@@H](COC(=O)C(C)(C)C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000042877846 KF Annotated Anodyne CC[C@@H](C)[C@H](COC(=O)C(C)(C)C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000042877851 KF Annotated Anodyne CC[C@H](C)[C@H](COC(=O)C(C)(C)C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000042877856 KF Annotated Anodyne CC(C)(C)n1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc21 ZINC000042887692 KF Annotated Bother CC(C)(C)n1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cc21 ZINC000042887695 KF Annotated Bother C/C=C(\C)C(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)(CC[C@H]4CCOC4=O)[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2 ZINC000042889876 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)(CC[C@H]4CCOC4=O)[C@H](C)[C@@H](OC(C)=O)[C@H](O)[C@]13[C@@]1(CO1)C2 ZINC000042890584 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@H]3[C@@H](CN2C1=O)C3(C)C ZINC000042920135 KF Annotated Anodyne C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO[C@]4(C)O[C@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@]4(C)O)[C@@H](O)[C@H](O)C[C@]23C)C1 ZINC000042920255 KF Annotated Mild C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@@](C)(CO[C@]4(C)O[C@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@]4(C)O)[C@@H](O)[C@H](O)C[C@@]32C)C1 ZINC000042920256 KF Annotated Mild C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@H]1O ZINC000042922116 KF Annotated Clean CC(C)n1c(=O)c(C(=O)NC2C[C@@H]3CC[C@H](C2)N3CCCN2CCC(CNS(C)(=O)=O)CC2)cc2ccccc21 ZINC000042924212 KF Annotated Anodyne COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3cnn(CCOC(C)=O)c(=O)c3c1O)CC2 ZINC000042964868 KF Annotated Clean CCCCCN1C(=O)C(=O)N(C(=O)NC(C)C)[C@@H](Cc2ccc(Nc3ccccc3C(=O)O)c(CCC(N)=O)c2)C1=O ZINC000042966932 KF Annotated Anodyne CCCCCN1C(=O)C(=O)N(C(=O)NC(C)C)[C@H](Cc2ccc(Nc3ccccc3C(=O)O)c(CCC(N)=O)c2)C1=O ZINC000042966934 KF Annotated Anodyne CC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@](=O)SC(=O)[C@]2(C)O ZINC000042967029 KF Annotated Reactive CCOC(=O)Cn1ncc2cc3c(c(O)c2c1=O)-c1c(O)c2c(c(OC)c1CC3)C(=O)c1c(cc(O)c(C)c1O)C2=O ZINC000042988464 KF Annotated Clean Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C(Cl)(Cl)Cl)CC4)c(F)c3)C(=O)O2)nn1 ZINC000042989876 KF Annotated Anodyne COC(=O)[C@@H]1C[C@@H](n2cc(Cc3ccccc3)nn2)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 ZINC000043010205 KF Annotated Anodyne CS(=O)(=O)CCCn1c(CN2C(=O)/C(=N/OCc3ccccn3)c3ccncc32)nc2ccccc21 ZINC000043011718 KF Annotated Mild COC1(OC)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC/C(C)=C/[C@H]1O)[S@](=O)SC(=O)[C@]2(C)O ZINC000043011773 KF Annotated Reactive COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)N1CCCN[C@@H]31)CC2 ZINC000043020135 KF Annotated Clean COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)N1CCCN[C@H]31)CC2 ZINC000043020138 KF Annotated Clean CC(C)N1CCN(C(=O)COc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 ZINC000043028167 KF Annotated Anodyne COc1cc(C(=O)N/N=C2\C(=O)N(CN3CCOCC3)c3ccc(Cl)c(Cl)c32)cc(OC)c1OC ZINC000043061149 KF Annotated Reactive COC(=O)c1ccc(CO/N=C2/C(=O)N(Cc3nc4ccccc4n3CCNS(C)(=O)=O)c3ccccc32)cc1 ZINC000043067308 KF Annotated Mild CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(O[C@H](C)C(N)=O)ccc3N2)c(O)c2sccc21 ZINC000043069111 KF Annotated Anodyne COc1cc(C(=O)N/N=C2\C(=O)N(CN3CCOCC3)c3ccc(C)c(Br)c32)cc(OC)c1OC ZINC000043069745 KF Annotated Reactive CS(=O)(=O)CCCn1c(CN2C(=O)/C(=N/OCc3ccc(S(C)(=O)=O)cc3)c3cnccc32)nc2ccccc21 ZINC000043079115 KF Annotated Mild CCCCCCCCCCC[C@H](CC(=O)NC(=O)/C=C1/OC(=O)N2CCC[C@@H]12)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000043100825 KF Annotated Mild CCCCCCCCCCC[C@H](CC(=O)NC(=O)/C=C1/OC(=O)N2CCC[C@H]12)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000043100833 KF Annotated Mild O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC2(CC1)C[C@@H]2NS(=O)(=O)C(F)(F)F ZINC000043103655 KF Annotated Anodyne COC(=O)c1c(C)[nH]c2c1[C@H]1CCN(C(=O)/C=C/c3ccc(OC)cc3)C1=C[C@H]2C(=O)ON1CCN(C)CC1 ZINC000043121405 KF Annotated Mild COC(=O)c1c(C)[nH]c2c1[C@H]1CCN(C(=O)/C=C/c3ccc(OC)cc3)C1=C[C@@H]2C(=O)ON1CCN(C)CC1 ZINC000043121408 KF Annotated Mild COC(=O)c1c(C)[nH]c2c1[C@@H]1CCN(C(=O)/C=C/c3ccc(OC)cc3)C1=C[C@H]2C(=O)ON1CCN(C)CC1 ZINC000043121411 KF Annotated Mild COC(=O)c1c(C)[nH]c2c1[C@@H]1CCN(C(=O)/C=C/c3ccc(OC)cc3)C1=C[C@@H]2C(=O)ON1CCN(C)CC1 ZINC000043121414 KF Annotated Mild NC[C@@]12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@]1(C4)C(=O)Nc3ncccc31)C2=O ZINC000043153540 KF Annotated Anodyne NC[C@]12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@]1(C4)C(=O)Nc3ncccc31)C2=O ZINC000043153541 KF Annotated Anodyne CCCC(CCC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000043172369 KF Annotated Anodyne N#Cc1sc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(C(=O)NCC(=O)O)cc23)nc1N ZINC000043201675 KF Annotated Mild CC(C)C[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1C[C@@H](C(F)F)[C@H]2OCC(=O)[C@H]21 ZINC000043206262 KF Annotated Anodyne C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)CO)c4ccc(C(F)(F)F)c(F)c4)CC3)c21 ZINC000043206367 KF Annotated Anodyne COc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)cc1OC ZINC000043207153 KF Annotated Anodyne COc1ccc(Cn2c(=O)c3cc(OCC(F)F)ccc3n(C3CCN(C=O)CC3)c2=O)cc1OC ZINC000043207154 KF Annotated Anodyne COc1c(C(=O)NC2CCN(CCO)CC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21 ZINC000043207689 KF Annotated Anodyne CCC[C@H](N)C(=O)N[C@@H](CCC)C(=O)N[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 ZINC000043211109 KF Annotated Anodyne CCC[C@H](N)C(=O)N[C@@H](CCC)C(=O)N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 ZINC000043211110 KF Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(Br)cc2)c2ncn([C@@H]3C[C@H](OC(C)=O)[C@H](OC(C)=O)O3)c2n1 ZINC000043307673 KF Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(Br)cc2)c2ncn([C@@H]3C[C@@H](OC(C)=O)[C@H](OC(C)=O)O3)c2n1 ZINC000043307677 KF Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(I)cc2)c2ncn([C@@H]3C[C@H](OC(C)=O)[C@H](OC(C)=O)O3)c2n1 ZINC000043307825 KF Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(I)cc2)c2ncn([C@@H]3C[C@@H](OC(C)=O)[C@H](OC(C)=O)O3)c2n1 ZINC000043307829 KF Annotated Anodyne CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1Br ZINC000043322308 KF Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](O)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 ZINC000043322471 KF Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](O)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 ZINC000043322474 KF Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C(=O)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 ZINC000043322558 KF Annotated Mild C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)NC(C)(C)C)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000043352326 KF Annotated Mild CCOC(=O)C1(C(=O)OCC)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000043463010 KF Annotated Reactive CCOC(=O)C1(C(=O)OCC)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000043463013 KF Annotated Reactive CC(C)(C)C(=O)OC[C@H](Cc1ccccc1)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000043469850 KF Annotated Anodyne CC(C)(C)C(=O)OC[C@H](Cc1ccccc1)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000043469853 KF Annotated Anodyne CC(C)(C)C(=O)OC[C@@H](Cc1ccccc1)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000043469858 KF Annotated Anodyne C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(/C)C[C@@H](OC(=O)/C(=C/COC(C)=O)COC(C)=O)[C@@H]12 ZINC000043510991 KF Annotated Mild OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](CCCCCCCCC/C=C\CCCCCCCCC[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]2O)[C@H]1O ZINC000043511458 KF Annotated Anodyne OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](CCCCCCCCC/C=C\CCCCCCCCC[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2O)[C@H]1O ZINC000043511460 KF Annotated Anodyne OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](CCCCCCCCC/C=C\CCCCCCCCC[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]2O)[C@H]1O ZINC000043511463 KF Annotated Anodyne OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](CCCCCCCCC/C=C\CCCCCCCCC[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2O)[C@H]1O ZINC000043511465 KF Annotated Anodyne CN(Cc1ccc(-n2cnn(CC(=O)c3ccccc3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043511612 KF Annotated Anodyne CN(Cc1ccc(-n2cnn(CC(=O)c3ccccc3)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043511615 KF Annotated Anodyne O=S(=O)(/N=C1\NCCN1C(=S)SN1CCn2c1nsc2=S)c1ccc(Br)cc1 ZINC000043523845 KF Annotated Mild O=S(=O)(/N=C1\NCCN1C(=S)SN1CCn2c1nsc2=S)c1ccc(OC(F)(F)F)cc1 ZINC000043523889 KF Annotated Mild CN(Cc1ccc(-n2cnn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043524154 KF Annotated Bother CN(Cc1ccc(-n2cnn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043524157 KF Annotated Bother C/C=C/C=C/c1cc2cc3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C2=C(C(=O)c3c(O)c(OCCN(C)C)cc(O)c3C2=O)C1=O ZINC000043524543 KF Annotated Mild C=CCN1C(=O)/C(=c2\s/c(=C3/SCCN3C)c(=O)n2CC)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C ZINC000043531994 KF Annotated Mild CC(C)C(=O)N1CCC(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)CC1 ZINC000043532055 KF Annotated Mild CO[C@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)[C@@H](OC(C)=O)C[C@]56O)[C@@]4(C)C[C@H]3O[C@@]12O ZINC000043562076 KF Annotated Anodyne in-vitro C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]3C[C@@H](O[C@H]3/C=C/[C@@H]3C[C@@]4(C)O[C@H]4[C@@H](O)O3)[C@@H](O)[C@@H](O)C1)O2 ZINC000043587180 KF Annotated Mild C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3C[C@@]4(C)O[C@H]4[C@@H](O)O3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 ZINC000043587511 KF Annotated Mild CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\C(=O)OCC[C@H]1C)[C@@]3(C)[C@@]21CO1 ZINC000043627835 KF Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@@]21CO1 ZINC000043627841 KF Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@](C)(O)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000043627863 KF Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C(=O)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000043640969 KF Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C(=O)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000043641009 KF Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@](C)(O)C#Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000043641049 KF Annotated Mild COCC(=O)O[C@H]1[C@@H](O)[C@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@]34C(=O)O)O[C@H](C)[C@H]1OC ZINC000043641065 KF Annotated Mild C[C@@H]1COc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23 ZINC000043641206 KF Annotated Bother C[C@H]1COc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23 ZINC000043641207 KF Annotated Bother CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000043664354 KF Annotated Clean CN1[C@H]2C[C@@H](C(=O)O)[C@@H]1[C@@H]1CC3=C(C(=O)C(SC(C)(C)C)=C(SC(C)(C)C)C3=O)[C@H](CO)N1[C@H]2C#N ZINC000043693262 KF Annotated Mild CN1[C@H]2C[C@@H](C(=O)O)[C@@H]1[C@@H]1CC3=C(C(=O)C(SC(C)(C)C)=C(SC(C)(C)C)C3=O)[C@H](CO)N1[C@@H]2C#N ZINC000043693264 KF Annotated Mild CCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000043706568 KF Annotated Clean C/C1=C\C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]4O[C@@H](C1)O[C@@H]4C)[C@@]3(C)[C@@]21CO1 ZINC000043799484 KF Annotated Anodyne C/C1=C\C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]4O[C@@H](C1)O[C@H]4C)[C@@]3(C)[C@@]21CO1 ZINC000043799487 KF Annotated Anodyne CCC[N+]12CC[N+](Cc3ccc4c(c3)C(=O)c3ccc(C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6C5)cc3-4)(CC1)CC2 ZINC000043860745 KF Annotated Bother CC(=O)O[C@H](C)[C@@H](O)/C=C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(COC(=O)/C=C(\C)CCO)[C@]1(C)[C@]21CO1 ZINC000043872106 KF Annotated Anodyne CC(=O)C1(C(C)=O)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000043990286 KF Annotated Reactive CC(=O)C1(C(C)=O)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000043990291 KF Annotated Reactive O=S(=O)(/N=C1\NCCN1C(=S)SN1CCn2c1nsc2=S)c1cccc(OC(F)(F)F)c1 ZINC000044031741 KF Annotated Mild CCN1C(=O)/C(=c2\s/c(=C3/SCCN3C)c(=O)n2CC)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C ZINC000044031833 KF Annotated Mild CO[C@@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)[C@@H](OC(C)=O)C[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O ZINC000044032045 KF Annotated Anodyne in-vitro C/C=C/C=C/c1cc2cc3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C2=C(C(=O)c3c(O)c(N4CCOCC4)cc(O)c3C2=O)C1=O ZINC000044052500 KF Annotated Mild C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1CC[C@]1(O)C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000044053044 KF Annotated Mild COc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000044053269 KF Annotated Anodyne COc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000044053272 KF Annotated Anodyne NCCNC(=O)COc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCC(=O)NCCN)Cc1cccc(c1O)C2 ZINC000044069497 KF Annotated Anodyne CCOC(=O)C[C@H]1OC(C)(C)C2=C1C[C@]13CC[C@]4(C)C(=O)[C@@H](C)[C@H]5[C@@H]4[C@](O[C@@H]4[C@H](C)C(=O)O[C@H]54)(O1)C(=O)C3=CC2=O ZINC000044069720 KF Annotated Mild N=C(N)NCCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCC(=O)N=C(N)N)Cc1cccc(c1O)C2 ZINC000044157163 KF Annotated Mild CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccc(C[N+]2(C)CCOCC2)cc1 ZINC000044201768 KF Annotated Bother CN(Cc1ccc(-n2cnn(Cc3ccccc3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000044221830 KF Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000044221907 KF Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@]1(C)[C@@]13C[C@](O)(COC(C)=O)c4ccccc4[C@@]21O3 ZINC000044221912 KF Annotated Anodyne CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1I ZINC000044247063 KF Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)[C@H]4OC(=O)/C=C\C=C\[C@@H]5O[C@H](C/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)O[C@H]5C ZINC000044247283 KF Annotated Anodyne CN(C)CCNC(=S)N/N=C/c1c2ccccc2c(/C=N/NC(=S)NCCN(C)C)c2ccccc12 ZINC000044247395 KF Annotated Mild C=C1[C@@H]2[C@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(/C)CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@H]1OC(=O)CC)OC(=O)[C@@H]3C ZINC000044281211 KF Annotated Mild CC(=O)OCC[C@H](CC[C@@]1(C)[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]23C(=O)O[C@H](C[C@H]12)C[C@]31CO1)COC(C)=O ZINC000044305179 KF Annotated Anodyne C#CCCC/C(=C\C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C)OC ZINC000044306191 KF Annotated Mild COc1cc(/C=C/C(=O)O[C@H]2[C@@H](O)[C@@H]3C[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)C[C@H]2N3C)cc(OC)c1OC ZINC000044306958 KF Annotated Anodyne CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[N+]2(C)CCOCC2)c1 ZINC000044307094 KF Annotated Bother COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)Oc3ccc(C(P(=O)(O)O)P(=O)(O)O)cc3)cn(C3CC3)c12 ZINC000044307551 KF Annotated Anodyne COc1c(N2CCN[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)Oc3ccc(C(P(=O)(O)O)P(=O)(O)O)cc3)cn(C3CC3)c12 ZINC000044307555 KF Annotated Anodyne CCCCOC(=O)[C@]1(OC(C)=O)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)C1 ZINC000044308171 KF Annotated Anodyne CCCCOC(=O)[C@@]1(OC(C)=O)C[C@H](OC(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)C1 ZINC000044308174 KF Annotated Anodyne C=C[C@@]1(C)CC(=O)[C@@H]2[C@]3(C)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C1=O)C(C)(C)[C@H](O)[C@H](OC(C)=O)[C@@H]3OC(=O)c1ccccc1 ZINC000044308269 KF Annotated Mild COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)[C@H]5O[C@H]5C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC ZINC000044308331 KF Annotated Anodyne C=C1/C=C\[C@H](OC(=O)CCC)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@H](C)[C@H](OC(C)=O)[C@@H]1O[C@@H]12 ZINC000044351127 KF Annotated Reactive CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[N+]23CC[N+](C)(CC2)CC3)c1 ZINC000044351763 KF Annotated Bother C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](/C=C\C=C\CCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000044351856 KF Annotated Mild C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN3CCN(c4ccccc4)CC3)nn2)O1 ZINC000044351906 KF Annotated Mild C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN3CCN(c4ccccc4)CC3)nn2)O1 ZINC000044351909 KF Annotated Mild CC(=O)c1cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc2c(C(C)=O)c1[C@@H]1COc2cc(O)c(O)c(C(=O)O)c2C1=O ZINC000044351981 KF Annotated Clean CC(=O)c1cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc2c(C(C)=O)c1[C@H]1COc2cc(O)c(O)c(C(=O)O)c2C1=O ZINC000044351984 KF Annotated Clean O=C1C=CC(=O)C([C@@H]2O[C@H](CNC(=O)c3ccccc3)[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)=C1 ZINC000044352077 KF Annotated Mild C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)O[C@@H](c4ccc5c(c4O)C(=O)c4ccc6c(c4C5=O)C(=O)C[C@](C)(O)C6)C[C@H]3O[C@H]2CC1=O ZINC000044352664 KF Annotated Clean in-vitro CC[C@H]1CC(=O)O[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2nc(cs2)C(=O)N1 ZINC000044358255 KF Annotated Anodyne in-vitro COc1cc2c(O[C@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000044358597 KF Annotated Anodyne CC(C)CCn1nc(-c2ccccc2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O ZINC000044358672 KF Annotated Anodyne CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000044360153 KF Annotated Anodyne CCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1 ZINC000044386596 KF Annotated Mild CC(=O)O[C@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c(O)c2O)O[C@H](COC(=O)/C=C/c2ccccc2)[C@@H](O)[C@@H]1O ZINC000044386803 KF Annotated Mild COc1ccc(N/C(=N\C(=O)c2cc(OC)cc(OC)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1 ZINC000044387016 KF Annotated Mild COc1ccc2c3c4n(c2c1)[C@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O ZINC000044387605 KF Annotated Reactive COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3[C@H](O)[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@@H](C2)N3C)cc(OC)c1OC ZINC000044387635 KF Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)CCNC1=O ZINC000044388055 KF Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@@H]2[C@@H](C(C)=C[C@H]2OC(C)=O)[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12 ZINC000044404272 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@@H]2[C@@H](C(C)=C[C@H]2OC(C)=O)[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12 ZINC000044404276 KF Annotated Anodyne COC(=O)C[C@](O)(CCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2C[C@H](O)c2cc4c(cc2[C@H]13)OCO4 ZINC000044404555 KF Annotated Anodyne COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)OCCCCC(P(=O)(O)O)P(=O)(O)O)cn(C3CC3)c12 ZINC000044404847 KF Annotated Anodyne COC(=O)C[C@](O)(CCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2C[C@@H](O)c2cc4c(cc2[C@H]13)OCO4 ZINC000044405074 KF Annotated Anodyne C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000044405176 KF Annotated Mild CC(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]3OC(=O)[C@@](C)(OC(C)=O)[C@@H]3[C@@H](OC(=O)C=C(C)C)C[C@](C)(OC(C)=O)[C@H]21 ZINC000044405372 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@H](O)[C@]13Cc4cc(O)c5c(c4[C@H]1C=C[C@@H](O)[C@H]3OC2=O)C=C1C(=O)C=CC(O)=C1C5=O ZINC000044405455 KF Annotated Mild CCCCCC/C=C\C[C@@H]1CC(=O)N[C@@H](CO)C(=O)O[C@H](CCCCCCC)CC(=O)N[C@@H](CO)C(=O)O1 ZINC000044405564 KF Annotated Mild CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)O[C@H](O)/C(=C/C[C@@H]43)[C@H]56)C2)O[C@H](C)[C@H]1O ZINC000044406652 KF Annotated Anodyne CC/C=C\[C@H](OC(C)=O)[C@H](OC(C)=O)C1=C(C)C(=O)[C@]2(O1)C(O)=N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000044416776 KF Annotated Mild C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000044417093 KF Annotated Mild in-vitro biogenic C[C@H](O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C ZINC000044417459 KF Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(CCCn3ccc(N)nc3=O)nn2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000044418059 KF Annotated Mild O=C1/C(=N\NC(=S)Nc2ccc([N+](=O)[O-])cc2)c2cc(OC(F)(F)F)ccc2N1CN1CCOCC1 ZINC000044418806 KF Annotated Mild CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 ZINC000044418879 KF Annotated Anodyne in-vitro CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 ZINC000044418883 KF Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C/C[C@](O)(CO)C[C@H](C)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000044419181 KF Annotated Mild CN(c1nn(CCC(C)(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O)C(C)(C)C ZINC000044419293 KF Annotated Anodyne COc1cc(COC(=O)CCC(=O)O)c(-c2cc3c(cc2COC(=O)CCC(=O)O)OCO3)c(OC)c1OC ZINC000044430344 KF Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C([C@@H]1C(=O)[C@@H]3CCCCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2 ZINC000044430771 KF Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C([C@H]1C(=O)[C@H]3CCCCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2 ZINC000044430773 KF Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C([C@H]1C(=O)[C@@H]3CCC[C@@H]3N(Cc3ccc(Cl)cc3)C1=O)N2 ZINC000044430944 KF Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C([C@H]1C(=O)[C@H]3CCC[C@@H]3N(Cc3ccc(Cl)cc3)C1=O)N2 ZINC000044430946 KF Annotated Anodyne COC1=CC(=O)c2c(cc(OC)c([C@@H](C)C3=C(O)C(=O)c4cc(O)c(C(C)=O)c(O)c4C3=O)c2O)C1=O ZINC000044431280 KF Annotated Mild C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccccn3)nn2)O1 ZINC000044431648 KF Annotated Mild C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccccn3)nn2)O1 ZINC000044431652 KF Annotated Mild C[C@@H]1O[C@@H](O[C@@H]2C[C@H](c3ccc4c(c3O)C(=O)c3ccc5c(c3C4=O)C(=O)C[C@](C)(O)C5)O[C@H](C)[C@H]2O)CC[C@@H]1O ZINC000004654733 KF Annotated Clean in-vitro COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1 ZINC000004757961 KF Annotated Anodyne COc1ccc2nccc([C@@H](O)CN3[C@H]4CC[C@@H]3CC(NCc3ccc5c(n3)NC(=O)CS5)C4)c2n1 ZINC000045188121 KF Annotated Anodyne COc1ccc2nccc(N(C)CC3(O)CCN(C[C@H](O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1 ZINC000045194631 KF Annotated Anodyne COc1ccc2nccc(N(C)CC3(O)CCN(C[C@@H](O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1 ZINC000045194634 KF Annotated Anodyne COc1nc2c(CCN3CC[C@H](NCc4ccc5c(c4)NC(=O)CO5)[C@H](O)C3)c(Cl)cnc2cc1F ZINC000045195947 KF Annotated Anodyne Cc1nn(CCOC(=O)N[C@H](NC[C@@H]2COc3ccccc3O2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] ZINC000045201106 KF Annotated Bother Cc1nn(CCOC(=O)N[C@@H](NC[C@@H]2COc3ccccc3O2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] ZINC000045201108 KF Annotated Bother Cc1nn(CCOC(=O)N[C@H](NC[C@H]2COc3ccccc3O2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] ZINC000045201110 KF Annotated Bother Cc1nn(CCOC(=O)N[C@@H](NC[C@H]2COc3ccccc3O2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] ZINC000045201112 KF Annotated Bother CCOc1cc(OCC)cc(C(=O)O[C@@H]2CO[C@@H]3[C@@H](OC(=O)c4ccccc4OC(C)=O)CO[C@H]23)c1 ZINC000045245193 KF Annotated Anodyne CCCCN1C=CC=c2o/c(=C/C=c3\s/c(=C\c4sc5ccccc5[n+]4CC)n(CCC)c3=O)nc21 ZINC000045245306 KF Annotated Anodyne CCCOc1c(C(=O)N/N=C/c2cccnc2N)sc(C(=O)N/N=C/c2cccnc2N)c1OCCC ZINC000045245435 KF Annotated Reactive Cc1cc2cc(N/C(=N\C(=O)c3cnn(C)c3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 ZINC000045245500 KF Annotated Mild Cc1cc2cc(N/C(=N\C(=O)c3cnccn3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 ZINC000045252951 KF Annotated Mild O[C@@H](CNCCNC[C@H](O)COC(c1ccco1)c1ccco1)COC(c1ccco1)c1ccco1 ZINC000045259855 KF Annotated Anodyne O[C@H](CNCCNC[C@@H](O)COC(c1ccco1)c1ccco1)COC(c1ccco1)c1ccco1 ZINC000045286077 KF Annotated Anodyne CCc1cc2c(N3CCN(C(=O)CCOc4ccccc4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1 ZINC000045316291 KF Annotated Anodyne CCN(CC)C(=O)C1CCN([C@H](C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c2cc3ccccc3o2)CC1 ZINC000045335332 KF Annotated Anodyne CCN(CC)C(=O)C1CCN([C@@H](C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c2cc3ccccc3o2)CC1 ZINC000045335334 KF Annotated Anodyne CNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 ZINC000045336051 KF Annotated Anodyne C=CCCCCCCCCCOCCOCCOCCOCCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000045338779 KF Annotated Mild in-vivo Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2 ZINC000045350307 KF Annotated Anodyne Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2 ZINC000045350740 KF Annotated Anodyne NC(=S)N/N=C1/C(=O)N(CN2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)c2ccccc21 ZINC000045356844 KF Annotated Mild CN(C)CC(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 ZINC000045358196 KF Annotated Anodyne CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](COC(=O)N[C@H]4C=C[C@@H](O)C4)OC3=O)cc2F)CC1 ZINC000045365744 KF Annotated Anodyne O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 ZINC000045387998 KF Annotated Anodyne CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 ZINC000045496627 KF Annotated Anodyne in-vitro CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)[C@H](O)/C(C)=C/[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 ZINC000045496629 KF Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c(C)[nH]c5ccccc45)CC3)c(F)c2)C(=O)O1 ZINC000045497260 KF Annotated Anodyne CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3sc4c(=O)[nH]c(=N)[nH]c4c32)C(F)(F)[C@@H]1O)Oc1ccccc1 ZINC000473085547 KF Annotated Anodyne CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3sc4c(=O)[nH]c(=N)[nH]c4c32)C(F)(F)[C@@H]1O)Oc1ccccc1 ZINC000473085548 KF Annotated Anodyne COc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3nc(O)c(C)cc23)c1 ZINC000473086372 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cc(-c4ccc(Br)cc4)on3)c(O)nc2=O)C[C@@H]1OC(C)=O ZINC000473086843 KF Annotated Anodyne CC(C)[C@@]1(n2cc(-c3cc([N+](=O)[O-])ccc3O)nn2)Oc2c(cc3ccc(=O)oc3c2CN2CCN(C)CC2)C1=O ZINC000473086951 KF Annotated Bother CC(C)[C@]1(n2cc(-c3cc([N+](=O)[O-])ccc3O)nn2)Oc2c(cc3ccc(=O)oc3c2CN2CCN(C)CC2)C1=O ZINC000473086952 KF Annotated Bother O=C(O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 ZINC000473088673 KF Annotated Anodyne O=C(O)CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 ZINC000473088675 KF Annotated Anodyne CCOC(=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 ZINC000473089068 KF Annotated Anodyne COc1cc(OC)cc(C(=O)NCc2cn([C@]3(C(C)C)Oc4cc5oc(=O)ccc5cc4C3=O)nn2)c1 ZINC000473091452 KF Annotated Anodyne COc1cc(OC)cc(C(=O)NCc2cn([C@@]3(C(C)C)Oc4cc5oc(=O)ccc5cc4C3=O)nn2)c1 ZINC000473091453 KF Annotated Anodyne COC(=O)CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 ZINC000473091542 KF Annotated Anodyne Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3nc(O)c(C)cc23)c1 ZINC000473096543 KF Annotated Anodyne O=C(CN1Cc2ccccc2C1=O)N1C[C@@H]2CN(Cc3ccc(I)cc3)C[C@@H]2C1 ZINC000473096734 KF Annotated Anodyne CCCCCCCC(=O)O[C@H]1[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H](COC(=O)CCCCC)O[C@H]1OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO ZINC000473099398 KF Annotated Mild CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCC2)C(=O)C1=O ZINC000473099406 KF Annotated Anodyne COc1ccc2c(c1OCCCCS(=O)(=O)O)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000473106924 KF Annotated Anodyne CC(C)Oc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(=N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)[nH]2)ccn1 ZINC000473108282 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@H](COCc3cn(Cc4ccccc4)nn3)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000473110932 KF Annotated Mild Cc1cc(O)c2c(c1)[C@H]1OC(=O)[C@H](COCc3cn(Cc4ccccc4)nn3)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000473110933 KF Annotated Mild N=c1nc2c(ncn2CCCn2cc(Cn3cnc4c(NCc5ccccc5)[nH]c(=N)nc43)nn2)c(NCc2ccccc2)[nH]1 ZINC000473111435 KF Annotated Anodyne CC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2cn(CCNC(=N)NC(=O)NC)nn2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)C1(C)C ZINC000473116492 KF Annotated Anodyne CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OCc2cn(CCNC(=N)NC(=O)NC)nn2)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)C1(C)C ZINC000473117316 KF Annotated Anodyne CC[C@H](C)[C@H](O)C(=O)O[C@H]1[C@H](OC=O)[C@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)C(COC)=C2[C@H](O)C[C@@H](c3ccoc3)[C@@]21C ZINC000473119828 KF Annotated Anodyne CC[C@H](C)[C@@H](O)C(=O)O[C@H]1[C@H](OC=O)[C@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)C(COC)=C2[C@H](O)C[C@@H](c3ccoc3)[C@@]21C ZINC000473119832 KF Annotated Anodyne CC[C@@H](C)[C@H](O)C(=O)O[C@H]1[C@H](OC=O)[C@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)C(COC)=C2[C@H](O)C[C@@H](c3ccoc3)[C@@]21C ZINC000473119835 KF Annotated Anodyne CC[C@@H](C)[C@@H](O)C(=O)O[C@H]1[C@H](OC=O)[C@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)C(COC)=C2[C@H](O)C[C@@H](c3ccoc3)[C@@]21C ZINC000473119838 KF Annotated Anodyne COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)N=c4cnn(C5CC(F)(F)C5)[nH]4)cc3C2)c1 ZINC000473121835 KF Annotated Anodyne COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(C(F)(F)F)c2)NC1=O)C(C)C)C(C)C ZINC000473122407 KF Annotated Anodyne CCN(CC)c1ccc2cc(-n3cc(CN4CCN(c5nc6cc(OC)c(OC)cc6c(=N)[nH]5)CC4)nn3)c(=O)oc2c1 ZINC000473123008 KF Annotated Anodyne COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)N=c4cnn(-c5ccc(F)cc5)[nH]4)cc3C2)c1 ZINC000473123795 KF Annotated Anodyne CCN(CC)c1ccc2cc(-n3cc(C(=O)N4CCN(c5nc6cc(OC)c(OC)cc6c(=N)[nH]5)CC4)nn3)c(=O)oc2c1 ZINC000473125483 KF Annotated Anodyne COC[C@H](C)Oc1cc(C#Cc2cccc(OCCN3CCOCC3)c2)cc(C(=O)N=c2ccn(C)[nH]2)c1 ZINC000473126332 KF Annotated Mild COC[C@H](C)Oc1cc(C#Cc2cccc(NCCN3CCOCC3)c2)cc(C(=O)N=c2ccn(C)[nH]2)c1 ZINC000473127985 KF Annotated Mild Cn1c(CN2C(=O)CN(c3ccc(Oc4ccncc4)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000473132745 KF Annotated Mild CC1=C(C(N)=O)[C@H](c2ccc(N(C)C)cc2)N2NC(SCCNC(=O)OCc3ccccc3)=NC2=N1 ZINC000473135158 KF Annotated Clean CC1=C(C(N)=O)[C@@H](c2ccc(N(C)C)cc2)N2NC(SCCNC(=O)OCc3ccccc3)=NC2=N1 ZINC000473135159 KF Annotated Clean N=c1[nH]c(N)c(Cl)nc1C(=O)N[C@H]1CCC[N+](CCCc2ccc(OCC(=O)NCCn3ccnc3)cc2)(CCCc2ccc(OCC(=O)NCCn3ccnc3)cc2)C1 ZINC000473135188 KF Annotated Bother CCN(CC)S(=O)(=O)N[C@@H]1CC[C@@](C/N=C2/NS(=O)(=O)c3cccc(OC)c32)(c2ccccc2)CC1 ZINC000473135794 KF Annotated Mild CC(=O)O[C@@H](CC1=C(O)C(=O)OC1)[C@]1(C)[C@@H]2CCC=C(C)[C@]2(C)[C@@H](OC(=O)c2cccnc2)[C@H](O)[C@]1(C)O ZINC000473136253 KF Annotated Anodyne CCNCCN1CCN(C(=O)CCc2cccc(CSc3nc(-c4ccc(NC(C)=O)cc4)c(C#N)c(=N)[nH]3)n2)CC1 ZINC000473136902 KF Annotated Mild CC[C@H](C)[C@H](NC(=O)CN(C)C)C(=O)N[C@H]1CCO[C@@H](c2nc(C(=O)NCCc3ccccc3)cs2)C1 ZINC000473145133 KF Annotated Anodyne COc1cc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4[C@@H]3C[C@@H]3F)C[C@H]2CN)cc(OC)c1 ZINC000473149990 KF Annotated Mild COc1cc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4[C@@H]3C[C@@H]3F)C[C@@H]2CN)cc(OC)c1 ZINC000473149997 KF Annotated Mild COc1cccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4[C@@H]3C[C@@H]3F)C[C@H]2CN)c1OC ZINC000473151003 KF Annotated Mild COc1cccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4[C@@H]3C[C@@H]3F)C[C@@H]2CN)c1OC ZINC000473151004 KF Annotated Mild CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H]1CCO[C@@H](c2nc(C(=O)NC(C)C)cs2)C1 ZINC000473151287 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@@H]1CCO[C@H](c2nc(C(=O)NC(C)C)cs2)C1 ZINC000473151545 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@@H]1CCO[C@@H](c2nc(C(=O)NC(C)C)cs2)C1 ZINC000473151546 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H]1CCO[C@@H](c2nc(C(=O)NC(C)C)cs2)C1 ZINC000473151547 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H]1CCO[C@H](c2nc(C(=O)NC(C)C)cs2)C1 ZINC000473151548 KF Annotated Anodyne Oc1ccc(C2=Cc3cc(CN4CCOCC4)c(O)c(CN4CCOCC4)c3OC2)cc1CN1CCOCC1 ZINC000473153123 KF Annotated Clean NC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccc(F)cc1 ZINC000473153134 KF Annotated Mild NC[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccc(F)cc1 ZINC000473153135 KF Annotated Mild NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CCN(CCO)CC2)cc1 ZINC000473164949 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1Cl ZINC000473165258 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1Cl ZINC000473165261 KF Annotated Anodyne Cc1ncc(CNC2CCN(CCn3c(=O)ccc4ncc(Oc5ccc(S(N)(=O)=O)cc5)cc43)CC2)cc1C#N ZINC000473168063 KF Annotated Mild CC(=O)O[C@H](C)/C(C)=C/C(=O)O[C@H]1C(=O)[C@@H](O)[C@@]2(C)CC[C@H](O2)C(C)(C)/C=C/[C@H](C)C(=O)[C@H](O)C[C@H]1C ZINC000473168999 KF Annotated Anodyne CC(=O)O[C@H](C)/C(C)=C/C(=O)O[C@H]1C(=O)[C@@H](O)[C@@]2(C)CC[C@H](O2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@H](O)C[C@H]1C ZINC000473169027 KF Annotated Anodyne O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(Oc6cccnc6)nc54)CC3)nc2N1 ZINC000473169829 KF Annotated Anodyne O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ncc(Oc6cncc(F)c6)cc54)CC3)nc2N1 ZINC000473170087 KF Annotated Anodyne O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ncc(Oc6cccnc6)cc54)CC3)nc2N1 ZINC000473170683 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1Cl ZINC000473170838 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1Cl ZINC000473170841 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1Cl ZINC000473170844 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1Cl ZINC000473170847 KF Annotated Anodyne O=C1COc2ccc(CN[C@@H]3CCN(CCn4c(=O)ccc5ncc(Oc6cccnc6)cc54)C[C@@H]3F)nc2N1 ZINC000473170926 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@H]4CCCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1C ZINC000473171297 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@@H]4CCCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1C ZINC000473171306 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@H]4CCCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1C ZINC000473171308 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1C ZINC000473171310 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1C ZINC000473171314 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1C ZINC000473171315 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1C ZINC000473171318 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@@H]4CCCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1C ZINC000473171321 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1Cl ZINC000473171386 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1Cl ZINC000473171390 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1Cl ZINC000473171393 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1Cl ZINC000473171396 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1Cl ZINC000473179572 KF Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1Cl ZINC000473179573 KF Annotated Anodyne Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NCc4cccc(F)c4)n2CCO3)no1 ZINC000473183061 KF Annotated Mild Cc1cc([C@@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2CNC(=O)C2CC2)no1 ZINC000473194928 KF Annotated Mild COc1ccc(COc2ccc(Cn3c(=N)[nH]c4cc(N5CCN(C)CC5=O)ccc43)cc2OC)cn1 ZINC000473215531 KF Annotated Anodyne CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)NCC(=O)OC)cc1 ZINC000473220530 KF Annotated Anodyne CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@H]3C(=O)NCC(=O)OC)cc1 ZINC000473220532 KF Annotated Anodyne O=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(C(=O)N4CCNCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1 ZINC000473220747 KF Annotated Anodyne O=C(O)c1ccc(NC(=O)[C@H]2c3cccc(C(=O)N4CCNCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1 ZINC000473220749 KF Annotated Anodyne CCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cccnc21 ZINC000473228838 KF Annotated Anodyne O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1/N=c1\sc2cc(Cl)ccc2n1-c1c([N+](=O)[O-])cc([N+](=O)[O-])c2no[n+]([O-])c12 ZINC000473235222 KF Annotated Bother COc1cc(CN([C@@H]2C[C@@H](C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O ZINC000473243864 KF Annotated Anodyne COc1cc(CN([C@H]2C[C@@H](C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O ZINC000473243866 KF Annotated Anodyne COc1cc(CN([C@@H]2C[C@@H](C(=O)O)C2)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O ZINC000473243867 KF Annotated Anodyne COc1cc(CN([C@H]2C[C@@H](C(=O)O)C2)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O ZINC000473243869 KF Annotated Anodyne Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC4CCC(F)(F)CC4)n2CCO3)no1 ZINC000473244344 KF Annotated Mild Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC4CCOCC4)n2C2CC3C2)no1 ZINC000473244583 KF Annotated Mild N=C[C@@H](NC(=O)c1nc(-c2cc(F)ccc2F)sc1N)/C(=N/CC(F)F)N1CCC[C@H](O)CC1 ZINC000473245321 KF Annotated Mild C=C(C)[C@@H](O)C[C@@H](OC(=O)/C(C)=C\C)C(=C)[C@H]1[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@H](O)[C@@H]1OC(=O)/C=C(\C)CC ZINC000473248418 KF Annotated Mild C=C(C)[C@H](O)C[C@@H](OC(=O)/C(C)=C\C)C(=C)[C@H]1[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@H](O)[C@@H]1OC(=O)/C=C(\C)CC ZINC000473248423 KF Annotated Mild C=C(C)[C@@H](O)C[C@H](OC(=O)/C(C)=C\C)C(=C)[C@H]1[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@H](O)[C@@H]1OC(=O)/C=C(\C)CC ZINC000473248426 KF Annotated Mild C=C([C@H](C[C@@H](O)C(=C)C)OC(=O)/C(C)=C\C)[C@H]1[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@H](O)[C@@H]1OC(=O)/C=C(\C)CC ZINC000473248428 KF Annotated Mild COC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCN2CCN(C)CC2)cc1 ZINC000474602021 KF Annotated Anodyne CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@]1(O)[C@@H](OC(C)=O)C[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000474602310 KF Annotated Mild C=C(C)[C@@]12C[C@@H](C)[C@@]34O[C@@](/C=C\C=C/CCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000474603873 KF Annotated Mild CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC(=O)[C@@]43C)[C@]1(O)[C@@H](OC(C)=O)C[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000474607838 KF Annotated Anodyne CO[C@@H](/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C)[C@@H]1OC1(C)C ZINC000474609773 KF Annotated Anodyne CC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC(=O)N2CCOCC2)cc1 ZINC000474609995 KF Annotated Anodyne CO[C@H](O)c1ccc(CN2[C@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1 ZINC000048015957 KF Annotated Anodyne in-vivo CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)/C=C/c4ccc(C)cc4)CC3)c(F)c2)C(=O)O1 ZINC000049031730 KF Annotated Mild O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2C[C@@H]3CCCN3C2=O)CC1 ZINC000049048398 KF Annotated Anodyne O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3cccn3C2=O)CC1 ZINC000049049882 KF Annotated Anodyne C=C([C@@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)[C@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O ZINC000049067473 KF Annotated Mild C=C([C@@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O ZINC000049067475 KF Annotated Mild C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)[C@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O ZINC000049067477 KF Annotated Mild C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O ZINC000049067479 KF Annotated Mild CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccsc1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C ZINC000049069171 KF Annotated Mild CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccsc1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C ZINC000049069173 KF Annotated Mild N=c1oc2c(O)c(O)ccc2cc1C(=O)NCCCCCCNC(=O)c1cc2ccc(O)c(O)c2oc1=N ZINC000049070212 KF Annotated Clean COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN1CCN(CCO)CC1 ZINC000049070681 KF Annotated Mild Cc1cc2c(NCCCN3CCN(C(=O)c4cnccn4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C ZINC000049072367 KF Annotated Bother COC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1 ZINC000049072381 KF Annotated Anodyne COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN1CCN(CCCO)CC1 ZINC000049072609 KF Annotated Mild COC(=O)[C@H](c1ccccc1)N(C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1 ZINC000049072795 KF Annotated Anodyne NC(=O)c1cc(S(N)(=O)=O)c2c(c1)nc(NCc1ccccc1Cl)n2C[C@H]1CCCCC[C@H]1O ZINC000049089342 KF Annotated Anodyne N=c1oc2cc(O)c(O)cc2cc1C(=O)NCCCCCCNC(=O)c1cc2cc(O)c(O)cc2oc1=N ZINC000049089525 KF Annotated Clean COc1cc(OC)c([C@@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CCC3)cc1OC ZINC000049089917 KF Annotated Reactive COc1cc(OC)c([C@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CCC3)cc1OC ZINC000049089918 KF Annotated Reactive O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2C[C@H]3CCCN3C2=O)CC1 ZINC000049110263 KF Annotated Anodyne CN1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5cccc(O)c5C3=O)cn4C)CC2)CC1 ZINC000049112117 KF Annotated Mild CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(S(=O)(=O)N4CCCCC4)CC3)nc2)CC1 ZINC000049113128 KF Annotated Anodyne CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccs1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C ZINC000049126009 KF Annotated Mild CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccs1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C ZINC000049126011 KF Annotated Mild CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3CCC[C@@H]3N(Cc3ccccc3)C1=O)N2 ZINC000049552108 KF Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCC[C@H]3N(Cc3ccccc3)C1=O)N2 ZINC000049552109 KF Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3CCC[C@@H]3N(c3ccccc3)C1=O)N2 ZINC000049553053 KF Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCC[C@@H]3N(c3ccccc3)C1=O)N2 ZINC000049553054 KF Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3CCC[C@H]3N(c3ccccc3)C1=O)N2 ZINC000049553055 KF Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCC[C@H]3N(c3ccccc3)C1=O)N2 ZINC000049553056 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049592808 KF Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049592811 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CN)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049592889 KF Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CN)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049592891 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCO)CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049593188 KF Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCO)CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049593193 KF Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCNCC5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049599757 KF Annotated Mild Cc1ccc(C(=O)N[C@@H](CCCCNC(=O)c2cccc(OCC(=O)O)c2)C(=O)NC[C@H](C(N)=O)C2CCCCC2)c([N+](=O)[O-])c1O ZINC000049599936 KF Annotated Bother Cc1ccc(C(=O)N[C@@H](CCCCNC(=O)c2cccc(OCC(=O)O)c2)C(=O)NC[C@@H](C(N)=O)C2CCCCC2)c([N+](=O)[O-])c1O ZINC000049599938 KF Annotated Bother COc1cc(F)c2ncc(Cl)c([C@H](O)CN3CCC(NC(=O)c4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000049605097 KF Annotated Anodyne COc1cc(F)c2ncc(Cl)c([C@@H](O)CN3CCC(NC(=O)c4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000049605098 KF Annotated Anodyne CC(C)C[C@@H](/C=N/N1CCOC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(OCCN2CCOCC2)cc1 ZINC000049605604 KF Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](C#Cc3ccccc3)OS(C)(=O)=O)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 ZINC000049606004 KF Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C#Cc3ccccc3)OS(C)(=O)=O)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 ZINC000049606005 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@H]2OCC[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000049627325 KF Annotated Mild CN(C)CCNC(=O)c1ccc(NCCNCCNCCN2C(=O)c3cccc4cccc(c34)C2=O)c2c(=O)c3cc([N+](=O)[O-])ccc3[nH]c12 ZINC000049639652 KF Annotated Bother CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)(C)OC(C)=O ZINC000049639728 KF Annotated Anodyne COc1cc(COC(=O)C(C)(C)CO[N+](=O)[O-])c(C(=O)O[C@@H](CNC(C)(C)C)COc2nsnc2N2CCOCC2)c(OC)c1 ZINC000049639961 KF Annotated Anodyne C/C1=C\[C@@H](OC(=O)CNC(=O)CCNC(=O)OC(C)(C)C)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O ZINC000049650040 KF Annotated Reactive C/C1=C\[C@@H](OC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O ZINC000049650041 KF Annotated Reactive Cn1c(S)n[n+]2c(N)c(C#N)c(-c3ccccc3OCCOc3ccccc3-c3c(C#N)c(N)[n+]4nc(S)n(C)c4c3C#N)c(C#N)c12 ZINC000049650288 KF Annotated Mild C[C@@H](Cn1c(=O)n2n(c1=O)[C@@H](C(=O)N[C@@H](Cc1ccc3sccc(=O)c3c1)C(=O)O)C=C[C@@H]2CCCC(=O)O)c1ccccc1 ZINC000049654497 KF Annotated Anodyne C[C@H](Cn1c(=O)n2n(c1=O)[C@@H](C(=O)N[C@@H](Cc1ccc3sccc(=O)c3c1)C(=O)O)C=C[C@@H]2CCCC(=O)O)c1ccccc1 ZINC000049654499 KF Annotated Anodyne C=C1[C@H](OCC(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)[C@@H]2O[C@H]2[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000049672570 KF Annotated Mild Cc1cc2cc(N/C(=N\C(=O)c3ccc[n+]([O-])c3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 ZINC000049677716 KF Annotated Mild CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(I)cc4)CC3)nc21 ZINC000049678981 KF Annotated Anodyne Nc1cccc(Nc2nc(NCCO)nc(Nc3ccc4c(c3)CCN4c3nc(NCCO)nc(Nc4cccc(N)c4)n3)n2)c1 ZINC000049694517 KF Annotated Anodyne O=C(NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1)C(Cl)Cl ZINC000049694876 KF Annotated Reactive NC(=O)CNc1nc(Nc2ccc(OP(=O)(O)O)cc2)nc(-c2cccc(Oc3ccc(OP(=O)(O)O)cc3)c2)n1 ZINC000049694939 KF Annotated Anodyne CCOC(=O)CNC(=O)/C=C\C(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1 ZINC000049695152 KF Annotated Mild O=C(NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1)c1ccc([N+](=O)[O-])o1 ZINC000049695293 KF Annotated Bother NC(=O)CNc1nc(Nc2ccc(OP(=O)(O)O)cc2)nc(-c2ccccc2Oc2ccc(OP(=O)(O)O)cc2)n1 ZINC000049695387 KF Annotated Anodyne CC(C)(C)[C@H]1C(=O)/C(=C2\NS(=O)(=O)c3c(CN4CCCCS4(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1 ZINC000049695600 KF Annotated Mild COC1=CC(C(C)=O)=C/C(=C2\C(=O)C(OC)=C(c3cc(C(C)=O)cc(OC)c3O)C(C(C)=O)=C2O)C1=O ZINC000049708289 KF Annotated Mild CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4I)CC3)nc21 ZINC000049708358 KF Annotated Anodyne N#CC(Br)(Br)C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O ZINC000049708869 KF Annotated Mild N#CC(Br)(Br)C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O ZINC000049708872 KF Annotated Mild N#CC(Br)(Br)C(=O)N1NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O ZINC000049708873 KF Annotated Mild N#CC(Br)(Br)C(=O)N1NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O ZINC000049708875 KF Annotated Mild CC[C@H](C)[C@H]1NC(=O)c2coc(n2)[C@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](C)NC(=O)c2csc1n2 ZINC000049708950 KF Annotated Anodyne C=CCOc1cc(OC)ccc1S(=O)(=O)N(CC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000049710431 KF Annotated Mild CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(I)c4)CC3)nc21 ZINC000049723206 KF Annotated Anodyne CN1CCN(c2nc(N/N=C/c3cc(Br)c(O)cc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000049723275 KF Annotated Mild COc1ccc2nccc(N3CC[C@H](SCCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)C3)c2n1 ZINC000049723359 KF Annotated Anodyne COc1ccc2nccc(N3CC[C@@H](SCCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)C3)c2n1 ZINC000049723360 KF Annotated Anodyne Cc1cc(C)c2c(N/N=C(\C#N)C(=O)N3NC(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)n[nH]c2n1 ZINC000049745163 KF Annotated Mild Cc1cc(C)c2c(N/N=C(\C#N)C(=O)N3NC(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)n[nH]c2n1 ZINC000049745164 KF Annotated Mild Cc1cc(C)c2c(N/N=C(\C#N)C(=O)N3NC(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)n[nH]c2n1 ZINC000049745166 KF Annotated Mild Cc1cc(C)c2c(N/N=C(\C#N)C(=O)N3NC(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)n[nH]c2n1 ZINC000049745168 KF Annotated Mild O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 ZINC000049746984 KF Annotated Clean COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H](CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)OC[C@@H](O)[C@@H]2O)ccc1O ZINC000049746986 KF Annotated Clean O=C(O)c1ccc(O)c(-c2nc(C(=O)NCCOCCOCCNC(=O)c3csc(-c4cc(C(=O)O)ccc4O)n3)cs2)c1 ZINC000049756038 KF Annotated Anodyne O=S(=O)(c1ccccn1)c1ccc(OC(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)C[C@@H]2NS(=O)(=O)C(F)(F)F ZINC000049756473 KF Annotated Anodyne O=S(=O)(c1ccccn1)c1ccc(OC(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)C[C@H]2NS(=O)(=O)C(F)(F)F ZINC000049756475 KF Annotated Anodyne Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@H]2C[C@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1 ZINC000049756926 KF Annotated Anodyne O=S(=O)(NCCCCNS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F ZINC000049757070 KF Annotated Anodyne O=S(=O)(c1ccccn1)c1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)C[C@@H]2NS(=O)(=O)C(F)(F)F ZINC000049757484 KF Annotated Anodyne O=S(=O)(c1ccccn1)c1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)C[C@H]2NS(=O)(=O)C(F)(F)F ZINC000049757485 KF Annotated Anodyne O=C(CN(c1ncnc2c1ncn2[C@@H]1CCCCO1)C1CC1)N[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1 ZINC000049762026 KF Annotated Anodyne O=C(CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1)N[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1 ZINC000049762028 KF Annotated Anodyne CCN(NC(=O)c1cc(OC)no1)C(=O)NCc1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F ZINC000049763085 KF Annotated Reactive CCc1cn([C@H]2C[C@@H](n3cnc4c(NCC(CC)CC)nc(NCCc5cn(CC)cn5)nc43)[C@H](O)[C@@H]2O)nn1 ZINC000049763181 KF Annotated Anodyne O=C(O)C(=O)N[C@H](Cc1ccc(OC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1)C(=O)O ZINC000049766956 KF Annotated Anodyne C#CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C ZINC000049767904 KF Annotated Mild C#CCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C ZINC000049767905 KF Annotated Mild CCOC(=O)[C@]1(C(=O)CBr)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000049769824 KF Annotated Reactive CCOC(=O)[C@@]1(C(=O)CBr)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000049769825 KF Annotated Reactive CCOC(=O)[C@]1(C(=O)CBr)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000049769826 KF Annotated Reactive CCOC(=O)[C@@]1(C(=O)CBr)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000049769827 KF Annotated Reactive CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)O2 ZINC000049771337 KF Annotated Anodyne CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)O2 ZINC000049771338 KF Annotated Anodyne CC(=O)O[C@H]1O[C@@H](SC2=C(C#N)[C@H](c3ccc4ccccc4c3)C(C#N)=C(N)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(=O)O ZINC000049775284 KF Annotated Reactive CC(=O)O[C@H]1O[C@@H](SC2=C(C#N)[C@@H](c3ccc4ccccc4c3)C(C#N)=C(N)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(=O)O ZINC000049775286 KF Annotated Reactive CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@@]4(O[C@H]4C(C)(C)O)[C@H](O)[C@@H](C)[C@@H]3[C@@]12C ZINC000049776303 KF Annotated Anodyne OCC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CCO)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](CCO)cc5)cc4)c3)cc2)cc1 ZINC000049777047 KF Annotated Anodyne C[C@@H](O)[C@@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@H]4C[C@]4(C)CCO1)[C@]2(C)[C@]31CO1 ZINC000049777424 KF Annotated Anodyne C[C@@H](O)[C@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@H]4C[C@]4(C)CCO1)[C@]2(C)[C@]31CO1 ZINC000049777425 KF Annotated Anodyne CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccccc1 ZINC000049778344 KF Annotated Anodyne CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)c1ccccc1 ZINC000049780041 KF Annotated Anodyne CCCCCOC(=O)N1CO[C@@H]2[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)C[C@@H]21 ZINC000049780052 KF Annotated Clean COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](N2C=N[C@H]3C(N)=NC=N[C@@H]32)C1)Oc1ccc(C(F)(F)F)cc1 ZINC000049780149 KF Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)C1)Oc1ccc(C(F)(F)F)cc1 ZINC000049780150 KF Annotated Anodyne C=C1[C@@H]2C[C@@]3(O)[C@@H](C[C@@H](O)[C@H]4C(C)(C)OC(=O)C=C[C@]45O[C@@H]53)[C@]2(C)CC[C@@]1(O)[C@@H](C)[C@H]1CC=C(C)C(=O)O1 ZINC000049780508 KF Annotated Mild COc1ccc(CNC(=O)N2C(=O)c3c(cc(O)c4c3OC3=CC(O)=C(C(C)=O)C(=O)[C@]34C)O[C@H]2OC)cc1 ZINC000049780660 KF Annotated Mild COc1ccc(CNC(=O)N2C(=O)c3c(cc(O)c4c3OC3=CC(O)=C(C(C)=O)C(=O)[C@]34C)O[C@@H]2OC)cc1 ZINC000049780661 KF Annotated Mild COc1cccc(CNC(=O)N2C(=O)c3c(cc(O)c4c3OC3=CC(O)=C(C(C)=O)C(=O)[C@]34C)O[C@H]2OC)c1 ZINC000049780900 KF Annotated Mild COc1cccc(CNC(=O)N2C(=O)c3c(cc(O)c4c3OC3=CC(O)=C(C(C)=O)C(=O)[C@]34C)O[C@@H]2OC)c1 ZINC000049780902 KF Annotated Mild COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(C)[C@@]2(O)C#CCCCCn1cc(CNC(=O)C(C)(C)[C@H](O)c2ccccc2)nn1 ZINC000049781303 KF Annotated Mild COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(C)[C@@]2(O)C#CCCCCn1cc(CNC(=O)C(C)(C)[C@@H](O)c2ccccc2)nn1 ZINC000049781304 KF Annotated Mild CCCCCCC[C@H](O)C(C)(C)C(=O)NCc1cc(CCCCC[C@]2(O)C(C)(C)C(=O)N[C@@]2(CO)C(=O)OC)no1 ZINC000049781320 KF Annotated Mild CCCCCCC[C@@H](O)C(C)(C)C(=O)NCc1cc(CCCCC[C@]2(O)C(C)(C)C(=O)N[C@@]2(CO)C(=O)OC)no1 ZINC000049781321 KF Annotated Mild COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C=C[C@@H](N2C=N[C@H]3C(N)=NC=N[C@@H]32)C1)Oc1cccc(C(F)(F)F)c1 ZINC000049781914 KF Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](N2C=N[C@H]3C(N)=NC=N[C@@H]32)C1)Oc1cccc(C(F)(F)F)c1 ZINC000049781916 KF Annotated Anodyne COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C=C[C@@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)C1)Oc1cccc(C(F)(F)F)c1 ZINC000049781920 KF Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)C1)Oc1cccc(C(F)(F)F)c1 ZINC000049781922 KF Annotated Anodyne C/C=C\[C@H](C)[C@H]1O[C@@]1(C)[C@@H](O)[C@H]1COC(=O)[C@H](O)[C@@H](OC)[C@H](C)C(=O)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)C(=O)CC[C@@H](C)C1=O ZINC000049781975 KF Annotated Anodyne CC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C(=O)NCCN)CC4(C)C)cc3C(=O)NCCN ZINC000049783638 KF Annotated Bother O=C(Nc1ccccc1)C(=N/Nc1cc(S(=O)(=O)O)ccc1O)/N=N/c1cc(S(=O)(=O)O)ccc1O ZINC000049783821 KF Annotated Mild CC1(C)SN([C@H](C(=O)O)c2ccccc2)C(=O)[C@@H]1N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl ZINC000049783860 KF Annotated Reactive CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(OC)cc(OC)c3c(=O)c4cc(OC)c(OC)cc4oc23)C1 ZINC000049784070 KF Annotated Bother CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2c(OC)cc(OC)c3c(=O)c4cc(OC)c(OC)cc4oc23)C1 ZINC000049784071 KF Annotated Bother C[C@@H](C(=O)OCc1ccccc1)N1SC(C)(C)[C@@H](N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2Cl)C1=O ZINC000049784133 KF Annotated Reactive COC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)CCCCCc1cc(CNC(=O)C(C)(C)[C@H](O)CCCCc2ccccc2)on1 ZINC000049784280 KF Annotated Anodyne COC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)CCCCCc1cc(CNC(=O)C(C)(C)[C@@H](O)CCCCc2ccccc2)on1 ZINC000049784281 KF Annotated Anodyne CC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5CN(CCO)CCO)CC4(C)C)cc3CN(CCO)CCO ZINC000049784734 KF Annotated Bother COc1cc2oc3c(S(=O)(=O)N4CCN(c5ccccn5)CC4)c(OC)cc(OC)c3c(=O)c2cc1OC ZINC000049784910 KF Annotated Bother COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](C#Cc3ccccc3)OS(C)(=O)=O)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000049792247 KF Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C#Cc3ccccc3)OS(C)(=O)=O)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000049792248 KF Annotated Mild COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ncco3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 ZINC000049792875 KF Annotated Anodyne CC(=O)O[C@H]1O[C@@H](Sc2nc(N)c(C#N)c(-c3ccc(Br)cc3)c2C#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000049793563 KF Annotated Mild CC(C)CC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)CC(C)C)O[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C ZINC000049802309 KF Annotated Anodyne CC1=C(CCCCCC(=O)N[C@H]2[C@@H](Sc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O)C(=O)c2c(O)cccc2C1=O ZINC000049803210 KF Annotated Mild COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OC)C1[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000049803546 KF Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](CC[N+](=O)[O-])CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@H](O)[C@H](O)[C@H]1O ZINC000049808570 KF Annotated Bother COc1cccc(OC)c1-c1ccc(C[C@@H]2N=C([C@@H]3CCN3S(=O)(=O)c3ccccc3)NNC2=O)cc1 ZINC000049816862 KF Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)O[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C ZINC000049817477 KF Annotated Bother C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049832806 KF Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049832811 KF Annotated Mild COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)OCC(=O)Nc3ccc(CC(P(=O)(O)O)P(=O)(O)O)cc3)cn(C3CC3)c12 ZINC000049832846 KF Annotated Anodyne O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@H]1C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O ZINC000049833110 KF Annotated Clean in-vitro biogenic C/C=C(/C)C(=O)OC[C@H]1c2c(c(OC(C)=O)c(C)c(OC)c2OC(C)=O)C[C@H]2[C@H]3C4=C(C[C@@H]([C@H](C#N)N21)N3C)C(=O)C(C)=C(OC)C4=O ZINC000049833291 KF Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@@H](/C=C/C/C=C/C=C/C(=O)O)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000049833348 KF Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](/C=C/C/C=C/C=C/C(=O)O)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000049833349 KF Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@@H](OC=O)[C@H](OC(=O)[C@@H](O)[C@H](C)CC)[C@@]2(C)[C@@H](c3ccoc3)C[C@H](OC(C)=O)[C@]12O ZINC000049833365 KF Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@@H](OC=O)[C@H](OC(=O)[C@@H](O)[C@@H](C)CC)[C@@]2(C)[C@@H](c3ccoc3)C[C@H](OC(C)=O)[C@]12O ZINC000049833366 KF Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@@H](c3ccoc3)C[C@H](OC(C)=O)[C@]12O ZINC000049833367 KF Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@@]2(C)[C@@H](c3ccoc3)C[C@H](OC(C)=O)[C@]12O ZINC000049833368 KF Annotated Mild C=C1/C=C\[C@H](OC(=O)COC(=O)CC(C)C)[C@@]2(C)[C@@H](OC(C)=O)CC[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000049833416 KF Annotated Reactive CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]23C)O1 ZINC000049833429 KF Annotated Anodyne C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@@H](/C=C/C/C=C/C=C/C(=O)OC)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000049833468 KF Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](/C=C/C/C=C/C=C/C(=O)OC)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000049833469 KF Annotated Mild C#CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1Cc3ccccc3S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C ZINC000049833497 KF Annotated Mild C#CCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1Cc3ccccc3S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C ZINC000049833498 KF Annotated Mild CCC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@H](OC(=O)C(C)C)C4=O ZINC000049833533 KF Annotated Anodyne CC(=O)OC1=C2C(C)(C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C[C@]2(C)[C@H]2[C@H](O)C[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]2(C)C1=O ZINC000049841060 KF Annotated Anodyne C=C1C[C@H](OC(=O)[C@@]2(C)CO2)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)[C@@]21CO1 ZINC000049841077 KF Annotated Mild C=CCNC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](NC(=O)N[C@H](C(=O)C2CC2)C2CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000049841145 KF Annotated Mild C[C@@H](Cl)[C@@H]1CN(C(=O)c2cc3cc(OCCN(C)C)ccc3[nH]2)c2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc3c21 ZINC000049841218 KF Annotated Reactive CCCC(=O)c1ccc2c(c1)/C(=C1\C(=O)N([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3cc([N+](=O)[O-])ccc31)C(=O)N2 ZINC000049841264 KF Annotated Bother COC(=O)[C@H]1O[C@@H](Oc2cc3c(c4ccccc24)[C@H]([C@@H](C)Cl)CN3C(=O)c2cc3cc(OCCN(C)C)ccc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000049841336 KF Annotated Reactive CC(=O)Oc1cc(C)cc2c1C(=O)c1c(OC(C)=O)cc(O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc1C2=O ZINC000049841359 KF Annotated Clean C[C@@H](N)[C@H](O)CCCCCCCCCCCCCCC(=O)CCCCCCC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](N)CO ZINC000049844819 KF Annotated Anodyne COC(=O)C1=C(C)N(c2ccc(N)cc2)C(C)=C(C(=O)OC)C1[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12 ZINC000049853523 KF Annotated Clean C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000049863729 KF Annotated Mild CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000049864939 KF Annotated Anodyne CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000049864941 KF Annotated Anodyne CCCCCCCCCCCCNC(=O)CS(=O)(=O)[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000049867406 KF Annotated Mild CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccn2)cc1 ZINC000049867658 KF Annotated Anodyne CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(N3CCOCC3)s1)n2CCC(N)=O ZINC000049867782 KF Annotated Anodyne C[C@H](NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)N[C@@H](C)C(=O)OC(C)(C)C ZINC000049872087 KF Annotated Anodyne CC(C)(C)[C@H]1C(=O)/C(=C2\NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc32)C(=O)N1Cc1ccc(F)c(Cl)c1 ZINC000049872406 KF Annotated Mild CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(C)(=O)=O)cc2)n1 ZINC000049872410 KF Annotated Clean CC[C@@]1(C)C(=O)/C(=C2\NS(=O)(=O)c3c(CN(C)S(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1 ZINC000049872477 KF Annotated Mild C=CCO[C@@H]1[C@H](O)[C@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@H](Oc2ccc(I)cc2)[C@@H]1O ZINC000049877533 KF Annotated Anodyne CON[C@]1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000049878105 KF Annotated Mild CON[C@@]1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 ZINC000049878151 KF Annotated Mild COc1cc(S(=O)(=O)NCCc2ccc(S(=O)(=O)/N=C(\O)NC3CCC(C)CC3)cc2)ccc1NC(C)=O ZINC000049878317 KF Annotated Mild CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(=O)N1CCNCC1 ZINC000049878419 KF Annotated Mild C/C=C(\C)C(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)(CC[C@H]4CCOC4=O)[C@H](C)C(=O)[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2 ZINC000049878584 KF Annotated Anodyne COC(=O)CC[C@H]1[C@]2(C)CC[C@@]3(C(=O)OC)[C@]4(O)CC(C)=CC[C@]4(C)CC[C@]3(C)[C@H]2[C@H](O)[C@H](O)[C@]1(CO)[C@@H](C)O ZINC000049878669 KF Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12 ZINC000049881405 KF Annotated Anodyne CC(=O)O[C@@H]1[C@@H](C)[C@](C)(CC[C@H]2CCOC2=O)[C@H]2C[C@@H](OC(=O)C(C)C)C[C@]3(CO3)[C@]2(C=O)[C@H]1OC(C)=O ZINC000049881583 KF Annotated Mild C[C@H](CC[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC(=O)[C@@]45C[C@@]35C(=O)C[C@]12C ZINC000049889001 KF Annotated Anodyne CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000049889012 KF Annotated Anodyne C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC)C(C)(C)C)C1Cc3ccccc3C1)C2(C)C ZINC000049889091 KF Annotated Mild C=CCNC(=O)C(=O)[C@@H](CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC)C(C)(C)C)C1Cc3ccccc3C1)C2(C)C ZINC000049889092 KF Annotated Mild C=C1[C@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@@H](OC=O)[C@H](OC(=O)CC(C)C)[C@@]2(C)[C@@H](c3ccco3)CC(=O)[C@]12O ZINC000049889347 KF Annotated Mild CC[C@@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@@H](OC)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000049889350 KF Annotated Anodyne CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@H]3[C@@H](CN2C1=O)C3(C)C)C(C)(C)C)S(=O)(=O)c1cccs1 ZINC000049898244 KF Annotated Anodyne CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1O[C@@](OC(=O)CCC)(C(=O)OC)C[C@H](OC(=O)CCC)[C@@H]1NC(C)=O ZINC000049898341 KF Annotated Anodyne CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1O[C@](OC(=O)CCC)(C(=O)OC)C[C@H](OC(=O)CCC)[C@@H]1NC(C)=O ZINC000049898342 KF Annotated Anodyne C=CCNC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](NC(=O)N[C@H](CN2CCC(C)(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000049898343 KF Annotated Mild CO[C@H]1[C@H](O)CO[C@@H](O[C@@H](CC[C@@H](C)[C@H]2C[C@H](O)[C@H]3[C@]4(O)C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@@H]1O ZINC000049898363 KF Annotated Anodyne C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C[C@@H]4O[C@]45[C@@H](CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C5(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000049898596 KF Annotated Anodyne C=C1[C@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@@H](OC=O)[C@H](OC(=O)CC(C)C)[C@@]2(C)[C@@H](c3ccoc3)CC(=O)[C@@]12O ZINC000049898675 KF Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@](O)(CO)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000049898737 KF Annotated Anodyne CCCC(=O)c1ccc2c(c1)/C(=C1\C(=O)N([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3ccccc31)C(=O)N2 ZINC000049898901 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000049899027 KF Annotated Reactive COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)/C=C/c3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049899061 KF Annotated Mild C=CCNC(=O)C(=O)[C@@H]1CCCCCCCO[C@@H](C)[C@H](NC(=O)N[C@H](CN2C(=O)CC(C)(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000049899429 KF Annotated Mild CC1(C)O[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]23C)CC[C@H]1O ZINC000049899470 KF Annotated Anodyne Cc1c(CC(=O)NCCNC(=O)CCCC[C@H]2C[C@H]3NC(=O)N[C@H]3S2)c(=O)oc2cc(N/C(=N/c3ccc(C#N)cc3)NCC(=O)O)ccc12 ZINC000049926564 KF Annotated Mild C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CC(=O)O[C@H]3[C@@H]4C(=C)C(=O)O[C@@H]4C[C@@H](C)[C@@H]4C=CC(=O)[C@@]34C)[C@H]12 ZINC000049926617 KF Annotated Mild C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CC(=O)O[C@H]3[C@@H]4C(=C)C(=O)O[C@H]4C[C@@H](C)[C@@H]4C=CC(=O)[C@@]34C)[C@H]12 ZINC000049926619 KF Annotated Mild CCCC[C@H](NC(=O)[C@@H]1[C@H]2C[C@H]([C@H]3C[C@@H]23)N1C(=O)[C@@H](NC(=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000049937650 KF Annotated Anodyne CCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000049938475 KF Annotated Clean CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@@H]3[C@]2(C)C[C@@H]3O[C@@]4(O[C@H]4C(C)(C)O)[C@H](O)[C@@H](C)[C@@H]3[C@@]12C ZINC000049942450 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@@]4(O[C@H]4C(C)(C)O)[C@H](O)[C@@H](C)[C@@H]3[C@@]12C ZINC000049942451 KF Annotated Anodyne CO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)[C@@H](OC(C)=O)C[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O ZINC000049942646 KF Annotated Anodyne in-vitro Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4CCC[C@H](O)C4)nc(N4C[C@@H](N)C[C@@H](N)C4)n3)cc2O)cc1 ZINC000049942732 KF Annotated Anodyne CC(=O)OC[C@@]12C[C@H]3C(=O)C(C)(C)[C@H](O)[C@H]3[C@]1(C)[C@@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@H](C)[C@H](OCc3ccccc3)[C@@H]1[C@H]2OC(C)=O ZINC000049946811 KF Annotated Anodyne CCCCCCCCOc1ccc(NC(=O)[C@@H](CCCN)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)CCc3ccc(O)c(O)c3)C2)cc1 ZINC000049946931 KF Annotated Mild CCCCCCCCOc1ccc(NC(=O)[C@H](CCCN)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)CCc3ccc(O)c(O)c3)C2)cc1 ZINC000049946932 KF Annotated Mild COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)CC(=O)N2 ZINC000000752083 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)CC(=O)N2 ZINC000000752084 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)CC(=O)N2 ZINC000000752085 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)CC(=O)N2 ZINC000000752086 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](C(C)C)C(=O)N2 ZINC000000752094 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](C(C)C)C(=O)N2 ZINC000000752095 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](C(C)C)C(=O)N2 ZINC000000752096 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](C(C)C)C(=O)N2 ZINC000000752097 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000752109 KF Annotated Anodyne CC(C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000755814 KF Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000755815 KF Annotated Anodyne CC(C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000755816 KF Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000755817 KF Annotated Anodyne CC(C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000000755873 KF Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000000755969 KF Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000000755970 KF Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000000755971 KF Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000000755972 KF Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000000755991 KF Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](Cc1ccccc1)C(=O)N2 ZINC000000755992 KF Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000000755993 KF Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](Cc1ccccc1)C(=O)N2 ZINC000000755994 KF Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2C(C)C)cc1 ZINC000000756019 KF Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2C(C)C)cc1 ZINC000000756020 KF Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2C(C)C)cc1 ZINC000000756021 KF Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2C(C)C)cc1 ZINC000000756022 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000756110 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000000756168 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000000756169 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000000756170 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000000756171 KF Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000764897 KF Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000764898 KF Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000764899 KF Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000764900 KF Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000765377 KF Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000765378 KF Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000765391 KF Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000765392 KF Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000765393 KF Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000765394 KF Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000765560 KF Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000765561 KF Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000765562 KF Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000765563 KF Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000765576 KF Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000765577 KF Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000765578 KF Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000765579 KF Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000765580 KF Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000765581 KF Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000768030 KF Annotated Bother O=C(NCCN1CCOCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000768032 KF Annotated Bother CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000000768711 KF Annotated Bother O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000769128 KF Annotated Anodyne CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCCN2CCOCC2)cc1 ZINC000000769459 KF Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCCN2CCOCC2)cc1 ZINC000000769461 KF Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCC(C)(C)CO)c([N+](=O)[O-])cc1OC ZINC000000769810 KF Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCC(C)(C)CO)c([N+](=O)[O-])cc1OC ZINC000000769812 KF Annotated Bother COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1OC ZINC000000770072 KF Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000000770152 KF Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCN1CCOCC1 ZINC000000770423 KF Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCN1CCOCC1 ZINC000000770425 KF Annotated Bother O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000772002 KF Annotated Bother O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000772004 KF Annotated Bother CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)C1 ZINC000000772186 KF Annotated Anodyne O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000772600 KF Annotated Bother O=C(NCCN1CCOCC1)[C@H](C1CCCCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000777297 KF Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccc(O)cc1 ZINC000000777298 KF Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@@H]1Cc1ccc(O)cc1 ZINC000000777299 KF Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000000777324 KF Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000000777325 KF Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000000777326 KF Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000000777327 KF Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000000777328 KF Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@H](CCc2ccccc2)C(=O)NCCN2CCOCC2)[C@H]1Cc1ccc(O)cc1 ZINC000000777329 KF Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000777330 KF Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H](CCc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000777331 KF Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000777332 KF Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000777333 KF Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000777334 KF Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000777335 KF Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2Cc2ccc(O)cc2)cc1 ZINC000000777344 KF Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2Cc2ccc(O)cc2)cc1 ZINC000000777345 KF Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1 ZINC000000777346 KF Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1 ZINC000000777347 KF Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000777373 KF Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)[C@H]1Cc1ccccc1 ZINC000000777374 KF Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000777375 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000777411 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000000777422 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000000777447 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000000777448 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000000777449 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000000777450 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000777456 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000777457 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000777458 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000777459 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000000777460 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CC(C)C)C(=O)N2 ZINC000000777461 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000000777462 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CC(C)C)C(=O)N2 ZINC000000777463 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000000777480 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000000777481 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000000777482 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000000777483 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000000777484 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000000777485 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000000777486 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000000777487 KF Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@H]2CC(C)C)cc1 ZINC000000777492 KF Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@H]2CC(C)C)cc1 ZINC000000777493 KF Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@H]2CC(C)C)cc1 ZINC000000777494 KF Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@H]2CC(C)C)cc1 ZINC000000777495 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000777500 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000000777501 KF Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000777729 KF Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000777730 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000000785011 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)c3cnccn3)C2)c1 ZINC000000785304 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)c3cnccn3)C2)c1 ZINC000000785307 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)c3cnccn3)C2)c1 ZINC000000785309 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cccc(OC)c3OC)N(C(=O)c3cnccn3)C2)c1 ZINC000000785312 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3cnccn3)C2)c1 ZINC000000785320 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3cnccn3)C2)c1 ZINC000000785323 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3cnccn3)C2)c1 ZINC000000785328 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)c3cnccn3)C2)c1 ZINC000000785329 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000000785447 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000000786318 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786709 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](C(C)C)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786802 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786804 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](C(C)C)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786805 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](C(C)C)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786807 KF Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000000787109 KF Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000787110 KF Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000787111 KF Annotated Anodyne CC(C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787206 KF Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787207 KF Annotated Anodyne CC(C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787209 KF Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787212 KF Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000000787251 KF Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000787253 KF Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000787255 KF Annotated Anodyne CC(C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000000787317 KF Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000000787380 KF Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000000787382 KF Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000787384 KF Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000787386 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000000787473 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000000787475 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000000787477 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000000787478 KF Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000000787479 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000000787492 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000787504 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000787506 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000787507 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000787509 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000787511 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000787513 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000787514 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000787515 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000787663 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000787664 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000787665 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000787667 KF Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000787818 KF Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000787820 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000000787906 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000000787908 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000000787910 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 ZINC000000787913 KF Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000788030 KF Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000788032 KF Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000788034 KF Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000788035 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000000788037 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000000788038 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000000788039 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000000788041 KF Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000789378 KF Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000789380 KF Annotated Anodyne COc1cc(CNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc(OC)c1OC ZINC000000790704 KF Annotated Anodyne COc1cc(CNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc(OC)c1OC ZINC000000790706 KF Annotated Anodyne COc1cc(CNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc(OC)c1OC ZINC000000790708 KF Annotated Anodyne COc1cc(CNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)cc(OC)c1OC ZINC000000790711 KF Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 ZINC000000790817 KF Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O ZINC000005431011 KF Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O ZINC000005431013 KF Annotated Clean CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)[C@H](C)N(O)[C@H]12)C(C)C ZINC000005492512 KF Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CC[C@H]1CC[C@]3(C(=O)C[C@H]4C(=C)C[C@@H](O)[C@H]5C(=C)C(=O)O[C@@H]5[C@H]43)C3=C1[C@@H]2C(=C)C3=O ZINC000523042050 KF Annotated Mild CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(c2C)OC(=O)[C@H](n2cc(/C=C/c4ccccc4)nn2)C3)OC1(C)C ZINC000053230149 KF Annotated Anodyne CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(c2C)OC(=O)[C@@H](n2cc(/C=C/c4ccccc4)nn2)C3)OC1(C)C ZINC000053230152 KF Annotated Anodyne OCC12C(c3ccccc3)C3(CO)C4N(Cc5ccncc5)C1C1(CO)C(c5ccccc5)C4(CO)C3N(Cc3ccncc3)C21 ZINC000053242997 KF Annotated Anodyne OCC12C(c3ccncc3)C3(CO)C4N(Cc5ccccc5)C1C1(CO)C(c5ccncc5)C4(CO)C3N(Cc3ccccc3)C21 ZINC000053242999 KF Annotated Anodyne CC(=O)O[C@H]1[C@H](C)O[C@H](O[C@H](CC=C(C)C)C2=CC(=O)c3c(O)ccc(O)c3C2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000053243188 KF Annotated Mild CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(c2C)OC(=O)[C@H](n2cc(-c4ccc(C)cc4)nn2)C3)OC1(C)C ZINC000053243630 KF Annotated Anodyne CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(c2C)OC(=O)[C@@H](n2cc(-c4ccc(C)cc4)nn2)C3)OC1(C)C ZINC000053243632 KF Annotated Anodyne Cn1cc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000053281643 KF Annotated Anodyne Cn1cc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12 ZINC000053281658 KF Annotated Anodyne CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(c2C)OC(=O)[C@H](n2cc(-c4c[nH]c5ccccc45)nn2)C3)OC1(C)C ZINC000053293355 KF Annotated Anodyne CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(c2C)OC(=O)[C@@H](n2cc(-c4c[nH]c5ccccc45)nn2)C3)OC1(C)C ZINC000053293358 KF Annotated Anodyne C=CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053294551 KF Annotated Mild CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C(=O)NC)c2c1-c1ncsc1C2)N[C@@H](C)C(=O)OCC ZINC000053313863 KF Annotated Anodyne C=CC(C)(C)OC[C@@H]1O[C@H](O[C@H]2C3=C([C@H](C)COC(C)=O)C[C@@H](O)[C@]3(C)C=C3[C@H](COC)CC[C@@H]3[C@@H](C)[C@@H]2O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O ZINC000053683288 KF Annotated Mild in-vivo CC1(C)CC(=O)c2c(-c3ccc(Cl)cc3)c(C#N)c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2C1 ZINC000005536861 KF Annotated Mild CC1(C)CC(=O)c2c(-c3ccc(Cl)cc3)c(C#N)c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2C1 ZINC000005536863 KF Annotated Mild COC(=O)C1=C(OC)[C@H]2C#C/C=C\C#C[C@@H]3Nc4c(cc(O)c5c4C(=O)c4ccccc4C5=O)[C@]24O[C@@]34[C@H]1C ZINC000005541466 KF Annotated Mild COC(=O)[C@@H]1c2c(c3ccccc3n2C(=O)OC)CCN2CC[C@H]1[C@H](S(=O)(=O)c1ccccc1)C2=O ZINC000005542027 KF Annotated Anodyne COC(=O)[C@H]1c2c(c3ccccc3n2C(=O)OC)CCN2CC[C@H]1[C@H](S(=O)(=O)c1ccccc1)C2=O ZINC000005542028 KF Annotated Anodyne CCOC(=O)c1c(N2CCCC2)[nH]c(=O)c(C(c2ccco2)c2c(O)c(C(=O)OCC)c(N3CCCC3)[nH]c2=O)c1O ZINC000005544082 KF Annotated Anodyne CCOC(=O)c1c(N2CCCC2)[nH]c(=O)c(C(c2c(O)c(C(=O)OCC)c(N3CCCC3)[nH]c2=O)C(C)C)c1O ZINC000005544251 KF Annotated Anodyne CC1=NN(c2nc(N)nc([C@@H](C#N)C(=O)c3cc4c(cc3Cl)Sc3nccn3S4(=O)=O)n2)C(C)(C)C1 ZINC000005544379 KF Annotated Mild COc1ccc(NS(=O)(=O)c2ccc3ncn(NS(=O)(=O)c4ccc(I)cc4)c(=O)c3c2)cc1 ZINC000005579134 KF Annotated Anodyne Nn1c(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)nnc(/C=C/c2c(O)ccc3ccccc23)c1=O ZINC000005579400 KF Annotated Anodyne N#Cc1c(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[n+]([O-])c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2[n+]1[O-] ZINC000005582514 KF Annotated Mild CC[C@]12C=CCN3CC[C@@]4(c5cc(N=O)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)[C@@H]1O)[C@@H]32 ZINC000005596473 KF Annotated Anodyne CCOC(=O)CC[C@@H](C(=O)OCC)n1nnc2cc(Nc3c(C)[n+]([O-])c4cc(F)c(OCC)cc4[n+]3[O-])ccc21 ZINC000005597054 KF Annotated Anodyne CCOC(=O)CC[C@@H](C(=O)OCC)n1nnc2ccc(Nc3c(C)[n+]([O-])c4cc(F)c(OCC)cc4[n+]3[O-])cc21 ZINC000005597056 KF Annotated Anodyne CN(C)CCNC(=O)c1cccc2c(Nc3ccc(S(=O)(=O)NC(=N)N)cc3)c3ccccc3nc12 ZINC000005616074 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](N2CCCCC2)[C@@H](O)[C@@H](C)O1 ZINC000005665234 KF Annotated Clean CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)C(F)(F)F ZINC000005729402 KF Annotated Anodyne Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NC(CO)(CO)CO)cccc34)cc2)n1 ZINC000005729434 KF Annotated Clean CC(=O)O[C@@H]1CO[C@H](n2c(=S)n(-c3ccccc3)c(=O)c3ccccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005732274 KF Annotated Anodyne CS(=O)(=O)OCCN1CCN(C(=O)c2cccc3c(Nc4ccc(S(N)(=O)=O)cc4)c4ccccc4nc23)CC1 ZINC000005732681 KF Annotated Mild Cc1nc2sccn2c1C(=O)OCCOCCOCCOCCOC(=O)c1c(C)nc2sccn12 ZINC000005800949 KF Annotated Anodyne N#CCCN(c1ccc(-c2nnc(NC(=O)CNNC(=O)CC(=O)Nc3ccccc3)s2)cc1)S(=O)(=O)c1ccccc1 ZINC000005809344 KF Annotated Reactive COc1cc(/C=C2\NC(=O)[C@@H](Cc3cc(OC)c(OC)c(C)c3OC)N(C(C)=O)C2=O)c(OC)c(C)c1OC ZINC000005811222 KF Annotated Anodyne COc1cc(/C=C2\NC(=O)[C@H](Cc3cc(OC)c(OC)c(C)c3OC)N(C(C)=O)C2=O)c(OC)c(C)c1OC ZINC000005811223 KF Annotated Anodyne NC1=NN(c2ccccc2)C(=O)[C@@H]1/C(=N\NC(=O)c1cc2ccccc2cc1O)C(=O)Nc1nc([N+](=O)[O-])cs1 ZINC000005813597 KF Annotated Reactive C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)[C@H](C)C1 ZINC000005822646 KF Annotated Anodyne C/C1=C/[C@H](C)C[C@@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)[C@H](C)C1 ZINC000005822648 KF Annotated Anodyne CC1(C)CNC[C@@](C)(OCc2ccccc2)C(=O)NC(C)(C)CNC[C@@](C)(OCc2ccccc2)C(=O)N1 ZINC000005835773 KF Annotated Anodyne CC1(C)CNC[C@@](C)(OCc2ccccc2)C(=O)NC(C)(C)CNC[C@](C)(OCc2ccccc2)C(=O)N1 ZINC000005835775 KF Annotated Anodyne CC1(C)CNC[C@](C)(OCc2ccccc2)C(=O)NC(C)(C)CNC[C@](C)(OCc2ccccc2)C(=O)N1 ZINC000005835785 KF Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)C[C@H]1OC(C)=O ZINC000005847653 KF Annotated Mild COCCOCCOCCOc1cccc2c1C(=O)c1cccc(OCCOCCOCCOC)c1C2=O ZINC000005883136 KF Annotated Clean CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@@]12c1ccccc1N(C(C)=O)[C@@H]2C(/C=C/C(=O)OC)=C/C(=O)OC ZINC000005884050 KF Annotated Anodyne CCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@]12c1ccccc1N(C(C)=O)[C@@H]2C(/C=C/C(=O)OC)=C/C(=O)OC ZINC000005884063 KF Annotated Anodyne C[C@@H]1OC(=O)/C(=C\N(C)C)[C@H]2CC(=O)N(CCc3cn(S(=O)(=O)C(F)(F)F)c4ccccc34)C[C@H]12 ZINC000005923650 KF Annotated Anodyne COC(=O)C1=C(OC(=O)/C(=C/c2ccccc2)c2ccccc2)[C@@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC ZINC000005924684 KF Annotated Anodyne COC(=O)C1=C(OC(=O)/C(=C/c2ccccc2)c2ccccc2)[C@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC ZINC000005924686 KF Annotated Anodyne Cc1cc(O)c(S(=O)(=O)O)cc1Cc1c(C)c(Cc2c(C)ccc(S(=O)(=O)O)c2O)cc(S(=O)(=O)O)c1O ZINC000056898767 KF Annotated Anodyne in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000058475482 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000058482265 KF Annotated Anodyne O=C(C[C@H]1CN(Cc2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 ZINC000058491936 KF Annotated Anodyne O=C(CSc1ccc2ccccc2c1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/CNC(=O)C3CC3)CS[C@H]12 ZINC000058493848 KF Annotated Anodyne COc1ccc(-c2cc(SC)nc(Nc3nc(NCCN(C)C)nc(NCCN(C)C)n3)n2)cc1OC ZINC000058493883 KF Annotated Anodyne O=C1/C=C/c2ccc(OS(=O)(=O)O)c(c2)Oc2ccc(cc2)/C=C/C(=O)NCCCNCCCCN1 ZINC000584879820 KF Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@H](O)[C@H](O)[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000584879862 KF Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000584879863 KF Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)[C@H](O)[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000584879864 KF Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)[C@@H](O)[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000584879865 KF Annotated Anodyne CC(C)n1cc(C(=O)NC2CCOCC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21 ZINC000584905185 KF Annotated Anodyne CC[C@H](C)n1nc(N2CC(C(C)(C)O)C2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21 ZINC000584905305 KF Annotated Anodyne CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C ZINC000584905351 KF Annotated Anodyne CC(=O)N(c1ccc2cc3ccccc3cc2c1)c1nc2c(O)nc(N)nc2n1[C@H]1C[C@H](O)[C@@H](COP(O)O)O1 ZINC000584905432 KF Annotated Bother CCN1CCN(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc(C(C)C)cc4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000058506298 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000058508563 KF Annotated Reactive C=C([C@@H](C[C@@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O ZINC000058523814 KF Annotated Mild CC(C)(C)OC(=O)N(CCNC(=O)C(F)(F)F)CCN(CCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C ZINC000058538167 KF Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc([N+](=O)[O-])cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@H]1O ZINC000058569412 KF Annotated Anodyne COC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 ZINC000058576009 KF Annotated Anodyne CN(C)S(=O)(=O)c1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 ZINC000058576200 KF Annotated Anodyne NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)N[C@H]2Cc3ccccc3Cc3ccccc32)c([N+](=O)[O-])c1 ZINC000058577329 KF Annotated Bother O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3)s2)nc2c(N3CCCS3(=O)=O)cc(N3CCOCC3)cn12 ZINC000058581071 KF Annotated Anodyne CN1CCN(c2cc(N3CCOCC3)cn3c(=O)c(O)c(-c4ncc(Cc5ccc(F)cc5)s4)nc23)C1=O ZINC000058581900 KF Annotated Anodyne CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(C(F)(F)F)n3)c2)o1)C1CC1 ZINC000058582006 KF Annotated Anodyne O=C(O)CCC[C@@H]1C=C[C@@H](C(=O)N[C@H](Cc2ccc3sccc(=O)c3c2)C(=O)O)n2c(=O)n(CC3CCCCC3)c(=O)n21 ZINC000058583843 KF Annotated Anodyne CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2c(F)cc(-n3ccccc3=O)cc2F)C1 ZINC000058583906 KF Annotated Anodyne Cc1cc(-n2ccccc2=O)ccc1NC(=O)[C@H]1CN(S(C)(=O)=O)C[C@@H]1C(=O)Nc1ccc(Cl)cc1 ZINC000058584020 KF Annotated Anodyne C/C1=C\[C@@H](O)C(=N/O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O ZINC000058586471 KF Annotated Reactive COCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@](=O)SC(=O)[C@]2(C)O ZINC000058586531 KF Annotated Reactive CCOP(=O)(OCC)O[C@]1(C)C(=O)c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2OC)[C@@H]1OC)C(=O)c1c(O)cccc1C3=O ZINC000058590988 KF Annotated Anodyne CN(C)S(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 ZINC000058592235 KF Annotated Anodyne CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2)C1 ZINC000058592674 KF Annotated Anodyne CN1CCN(c2cc(CN3CCOCC3)cn3c(=O)c(O)c(-c4ncc(Cc5ccc(F)cc5)s4)nc23)C1=O ZINC000058592886 KF Annotated Anodyne COCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2(CC(=O)N[C@@H](C)c3nc(cs3)/C=C\C=C\C1=O)[S@](=O)SC(=O)[C@]2(C)O ZINC000058593592 KF Annotated Reactive COc1c(N2CCC[C@H](N(C)CCN3C(=O)/C(=N\NC(N)=S)c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000058599965 KF Annotated Mild COc1c(N2CCC[C@H](N(C)CCN3C(=O)/C(=N\NC(N)=O)c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000058599967 KF Annotated Reactive CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@H]1CNC(=O)c1ccccc1 ZINC000058614530 KF Annotated Anodyne COc1cc(/C=C/C(=O)O[C@H]2[C@@H](O)[C@H]3C[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)C[C@@H]2N3C)cc(OC)c1OC ZINC000058626640 KF Annotated Anodyne CCCCCC[C@H]1[C@H](O)O[C@H](C)[C@H](N[C@H](O)c2cccc(NC=O)c2O)[C@H](O)O[C@@H](C)[C@@H]1OC(=O)C(C)C ZINC000058626687 KF Annotated Clean C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccc(Br)cc23)CN1C(=O)[C@@H](C)NC(=O)CC)/C(O)=N/S(=O)(=O)C1CC1 ZINC000058632050 KF Annotated Mild COC(=O)CN([C@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000058638934 KF Annotated Anodyne C[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)c(-c3cc(O)c4c(c3O)C(=O)C3=C(C[C@@H](CC(=O)O)O[C@@H]3C)C4=O)cc(O)c1C2=O ZINC000058649733 KF Annotated Mild in-vitro C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@H](O)[C@@H]1O ZINC000058650022 KF Annotated Anodyne COc1c(N2CCC[C@H](N(C)CCN3C(=O)/C(=N\NC(N)=S)c4ccccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000058650162 KF Annotated Mild CC[C@@H]1COCCN1N1C(=O)N(N2CCOC[C@H]2CC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 ZINC000058651078 KF Annotated Anodyne CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(C(F)(F)F)n3)c2)o1)C1CCOCC1 ZINC000058660524 KF Annotated Anodyne CC1(C)C[C@@H](C(=O)NC[C@H](CNc2ccc(N=[N+]=[N-])cc2[N+](=O)[O-])O[P@@](=O)(O)OP(=O)(O)O)C(C)(C)N1O ZINC000058661214 KF Annotated Mild Cc1csc(C(=O)NNC(=O)CN2CCCN(CC[C@](O)(c3ccccc3)c3cccc(O)c3)CC2)c1 ZINC000058662444 KF Annotated Anodyne CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C[C@@H]1CCC[C@@H]2CCCC[C@H]21)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000058668249 KF Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](N2C=N[C@@H]3C(N)=NC=N[C@H]32)C1)Oc1cccc(C(F)(F)F)c1 ZINC000058685530 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](O)c4cccc(O)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586894108 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](O)c4cccc(O)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586894109 KF Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(-n8cnnn8)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586908316 KF Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(-n8cnnn8)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586908317 KF Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(-n8cnnn8)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586908318 KF Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(-n8cnnn8)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586908319 KF Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(=O)N8CCN(CCO)CC8)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586911757 KF Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(=O)N8CCN(CCO)CC8)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586911759 KF Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(=O)N8CCN(CCO)CC8)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586911761 KF Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(=O)N8CCN(CCO)CC8)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586911762 KF Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(=O)(=O)N8CCOCC8)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586912677 KF Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(=O)(=O)N8CCOCC8)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586912681 KF Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(=O)(=O)N8CCOCC8)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586912683 KF Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(=O)(=O)N8CCOCC8)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000586912686 KF Annotated Anodyne Cc1c2c(cc(O)c1-c1nc3cc(OCCC(C)C)c(Br)cc3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586917471 KF Annotated Clean CCCCCOc1cc2nc(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)[nH]c2cc1Br ZINC000586917833 KF Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586917865 KF Annotated Clean CCCCOc1cc2nc(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)[nH]c2cc1Br ZINC000586918175 KF Annotated Clean COc1ccc2c(C)c(CCc3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c(=O)oc2c1C ZINC000586918201 KF Annotated Anodyne Cc1c2c(cc(O)c1-c1nc3cc(OCc4ccccc4)c(Br)cc3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586918915 KF Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586918953 KF Annotated Clean Cc1c2c(cc(O)c1-c1nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586919137 KF Annotated Clean Cc1c2c(cc(O)c1-c1nc3c4ccccc4c4ccccc4c3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586919170 KF Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(Sc4ccccc4)cc3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586920957 KF Annotated Clean O=C(c1ccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586922053 KF Annotated Anodyne Cc1c2c(cc(O)c1-c1nc3ccc(-c4nc5ccccc5s4)cc3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586923134 KF Annotated Clean COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586927119 KF Annotated Unstable COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586927330 KF Annotated Unstable Cc1c(NS(=O)(=O)c2ccc3nc(CN(C)S(=O)(=O)c4ccc(C#N)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586928804 KF Annotated Mild CN(Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)S(=O)(=O)c1cccnc1 ZINC000586929136 KF Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(COc3ccc(S(N)(=O)=O)cc3C)[nH]c2c1 ZINC000586929427 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCc4ccc(S(N)(=O)=O)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586930081 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(COc4ccc(S(N)(=O)=O)cc4C)[nH]c3c2)cc1 ZINC000586930199 KF Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCc3ccc(S(N)(=O)=O)cc3)nc1-2 ZINC000586930383 KF Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c12 ZINC000586930918 KF Annotated Anodyne Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586931017 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(S(=O)(=O)N(C)C)o4)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000586931394 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(COc4ccc(S(=O)(=O)N(C)C)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586931619 KF Annotated Anodyne COC(=O)c1cc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2cn1 ZINC000586931725 KF Annotated Anodyne COc1nccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c12 ZINC000586931816 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cnccc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931826 KF Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3c(O)nc(O)nc3[nH]2)c(C)c1 ZINC000586931917 KF Annotated Anodyne COc1cncc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c12 ZINC000586931940 KF Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(C(=O)NN)cc3[nH]2)c(C)c1 ZINC000586932056 KF Annotated Reactive Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3c(O)ncnc3[nH]2)c(C)c1 ZINC000586932096 KF Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c(C)c1 ZINC000586932329 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(C(N)=O)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932334 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cccc(C(N)=O)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932409 KF Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cccc(S(N)(=O)=O)c3[nH]2)c(C)c1 ZINC000586932426 KF Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cnnc(O)c3[nH]2)c(C)c1 ZINC000586932431 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(C(=N)N)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932437 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3nc(Cl)c[nH]c-3n2)NC(=O)OC(C)(C)C)cc1 ZINC000586932441 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cccnc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932520 KF Annotated Anodyne CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c(S)nc(S)nc3[nH]2)cc1 ZINC000586932563 KF Annotated Anodyne CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3nc(Br)c[nH]c-3n2)cc1 ZINC000586932622 KF Annotated Anodyne COC(=O)c1ccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2n1 ZINC000586932676 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(N)c(N)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932691 KF Annotated Anodyne COc1ccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2n1 ZINC000586932758 KF Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3c(N)ncnc3[nH]2)c(C)c1 ZINC000586932791 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cnc(Cl)[nH]c-3n2)NC(=O)OC(C)(C)C)cc1 ZINC000586932816 KF Annotated Anodyne COc1cc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2cn1 ZINC000586933050 KF Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3nc(C#N)c(C#N)nc3[nH]2)c(C)c1 ZINC000586933145 KF Annotated Mild Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccnc(O)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933197 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(S)nc(S)nc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933235 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933370 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc4c(cc3[nH]2)OCC(=O)N4)NC(=O)OC(C)(C)C)cc1 ZINC000586933409 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933554 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933573 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(N)ccnc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933619 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cncc([N+](=O)[O-])c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933626 KF Annotated Bother Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933801 KF Annotated Anodyne COC(=O)c1ccnc2[nH]c(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)nc12 ZINC000586933813 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(S(C)(=O)=O)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933848 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(-n4cnnn4)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933909 KF Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc([N+](=O)[O-])cnc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933916 KF Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)cccc12 ZINC000586933964 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)cccc12 ZINC000586933965 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Br)ncc4[nH]3)cccc12 ZINC000586933968 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Br)ncc4[nH]3)cccc12 ZINC000586933969 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Br)cnc4[nH]3)cccc12 ZINC000586933998 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Br)cnc4[nH]3)cccc12 ZINC000586933999 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc5c(cc4[nH]3)OCCCO5)cccc12 ZINC000586934019 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc5c(cc4[nH]3)OCCCO5)cccc12 ZINC000586934022 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cccc12 ZINC000586934071 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cccc12 ZINC000586934072 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cncc(Br)c4[nH]3)cccc12 ZINC000586934210 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cncc(Br)c4[nH]3)cccc12 ZINC000586934211 KF Annotated Anodyne CCOC(=O)Cc1ccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586934374 KF Annotated Anodyne CCOC(=O)Cc1ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586934375 KF Annotated Anodyne CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586934467 KF Annotated Anodyne CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586934470 KF Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 ZINC000586934576 KF Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 ZINC000586934582 KF Annotated Anodyne CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586934586 KF Annotated Anodyne CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586934588 KF Annotated Anodyne CCOC(=O)c1ccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586934695 KF Annotated Anodyne CCOC(=O)c1ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586934704 KF Annotated Anodyne CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586934717 KF Annotated Anodyne CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586934727 KF Annotated Anodyne N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3c(Br)ccc(Br)c3[nH]2)cc1 ZINC000586934899 KF Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(Br)ccnc4[nH]3)cccc12 ZINC000586935017 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(Br)ccnc4[nH]3)cccc12 ZINC000586935018 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(I)cnc4[nH]3)cccc12 ZINC000586935019 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(I)cnc4[nH]3)cccc12 ZINC000586935021 KF Annotated Anodyne CC(C)COc1cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1Br ZINC000586935055 KF Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(Cl)ncnc4[nH]3)cccc12 ZINC000586935072 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(Cl)ncnc4[nH]3)cccc12 ZINC000586935078 KF Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccnc(Br)c2[nH]1 ZINC000586935145 KF Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccnc(Br)c2[nH]1 ZINC000586935154 KF Annotated Anodyne CCCOc1cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1Br ZINC000586935194 KF Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cnc(C(F)(F)F)[nH]c-4n3)cccc12 ZINC000586935254 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cnc(C(F)(F)F)[nH]c-4n3)cccc12 ZINC000586935259 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc5c(cc4[nH]3)OCO5)cccc12 ZINC000586935279 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc5c(cc4[nH]3)OCO5)cccc12 ZINC000586935283 KF Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(F)cnc(Br)c2[nH]1 ZINC000586935332 KF Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(F)cnc(Br)c2[nH]1 ZINC000586935335 KF Annotated Anodyne COC(=O)c1cc2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2cc1OC ZINC000586935366 KF Annotated Anodyne COC(=O)c1cc2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2cc1OC ZINC000586935367 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc([C@H](N)N=O)cc4[nH]3)cccc12 ZINC000586935383 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc([C@@H](N)N=O)cc4[nH]3)cccc12 ZINC000586935386 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc([C@H](N)N=O)cc4[nH]3)cccc12 ZINC000586935387 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc([C@@H](N)N=O)cc4[nH]3)cccc12 ZINC000586935390 KF Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 ZINC000586935398 KF Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 ZINC000586935402 KF Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cncc(Br)c2[nH]1 ZINC000586935748 KF Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cncc(Br)c2[nH]1 ZINC000586935750 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cccc(C#N)c4[nH]3)cccc12 ZINC000586935806 KF Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cccc(C#N)c4[nH]3)cccc12 ZINC000586935807 KF Annotated Mild CN(C)CCOc1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 ZINC000586935828 KF Annotated Anodyne CN(C)CCOc1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 ZINC000586935829 KF Annotated Anodyne CCS(=O)(=O)c1ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586935834 KF Annotated Anodyne CCS(=O)(=O)c1ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586935836 KF Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 ZINC000586935945 KF Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 ZINC000586935951 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4nc(Br)c[nH]c-4n3)cccc12 ZINC000586936023 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4nc(Br)c[nH]c-4n3)cccc12 ZINC000586936024 KF Annotated Anodyne N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Br)c(Br)cc3[nH]2)cc1 ZINC000586936038 KF Annotated Mild Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4cc(S(=O)(=O)NC(C)C)c[nH]4)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000586936196 KF Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 ZINC000586936323 KF Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 ZINC000586936326 KF Annotated Anodyne CC(C)Oc1cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1Br ZINC000586936518 KF Annotated Mild CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586936720 KF Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586936727 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)cccc12 ZINC000586936752 KF Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)cccc12 ZINC000586936754 KF Annotated Bother CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 ZINC000586936925 KF Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 ZINC000586936930 KF Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 ZINC000586936965 KF Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 ZINC000586936966 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc5c(cc4[nH]3)NC(=O)CC5)cccc12 ZINC000586937101 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc5c(cc4[nH]3)NC(=O)CC5)cccc12 ZINC000586937106 KF Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586937109 KF Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(I)cnc2[nH]1 ZINC000586937115 KF Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586937116 KF Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(I)cnc2[nH]1 ZINC000586937131 KF Annotated Anodyne CCCCOc1cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1Br ZINC000586937330 KF Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(CN5CCOCC5)cc4[nH]3)cccc12 ZINC000586937427 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(CN5CCOCC5)cc4[nH]3)cccc12 ZINC000586937432 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(C#N)cc4[nH]3)cccc12 ZINC000586937465 KF Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(C#N)cc4[nH]3)cccc12 ZINC000586937467 KF Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc([N+](=O)[O-])cc4[nH]3)cccc12 ZINC000586937581 KF Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc([N+](=O)[O-])cc4[nH]3)cccc12 ZINC000586937586 KF Annotated Bother CCOC(=O)Cc1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 ZINC000586937594 KF Annotated Anodyne CCOC(=O)Cc1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 ZINC000586937598 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(Br)nc4[nH]3)cccc12 ZINC000586937763 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(Br)nc4[nH]3)cccc12 ZINC000586937764 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(C#N)c(C#N)cc4[nH]3)cccc12 ZINC000586937995 KF Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(C#N)c(C#N)cc4[nH]3)cccc12 ZINC000586937999 KF Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc5c(cc4[nH]3)OCCO5)cccc12 ZINC000586938000 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc5c(cc4[nH]3)OCCO5)cccc12 ZINC000586938004 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)cccc12 ZINC000586938132 KF Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)cccc12 ZINC000586938134 KF Annotated Bother COc1ccc(S(=O)(=O)N[C@H](c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)[C@H](C)O)cc1 ZINC000586938187 KF Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)[C@@H](C)O)cc1 ZINC000586938193 KF Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)[C@@H](C)O)cc1 ZINC000586938196 KF Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)[C@H](C)O)cc1 ZINC000586938197 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(CN5CCOCC5)cc4[nH]3)cccc12 ZINC000586938255 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(CN5CCOCC5)cc4[nH]3)cccc12 ZINC000586938256 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(F)cnc(Br)c4[nH]3)cccc12 ZINC000586938311 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(F)cnc(Br)c4[nH]3)cccc12 ZINC000586938314 KF Annotated Anodyne CN(C)CCOc1ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586938362 KF Annotated Anodyne CN(C)CCOc1ccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586938363 KF Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 ZINC000586938423 KF Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 ZINC000586938426 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc5cn[nH]c5cc4[nH]3)cccc12 ZINC000586938438 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc5cn[nH]c5cc4[nH]3)cccc12 ZINC000586938448 KF Annotated Anodyne CC1=C(c2ccc3nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)NNC(=O)C1 ZINC000586938518 KF Annotated Anodyne CC1=C(c2ccc3nc([C@H](CCCNC(=N)N)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)NNC(=O)C1 ZINC000586938524 KF Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)nc2[nH]1 ZINC000586938527 KF Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)nc2[nH]1 ZINC000586938529 KF Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cnc2[nH]1 ZINC000586938646 KF Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cnc2[nH]1 ZINC000586938649 KF Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3c(I)cnc(Cl)c3[nH]2)[C@@H](C)O)cc1 ZINC000586938715 KF Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(I)cnc(Cl)c3[nH]2)[C@@H](C)O)cc1 ZINC000586938723 KF Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(I)cnc(Cl)c3[nH]2)[C@H](C)O)cc1 ZINC000586938724 KF Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3c(I)cnc(Cl)c3[nH]2)[C@H](C)O)cc1 ZINC000586938726 KF Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586938747 KF Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)[C@H](C)O)cc1 ZINC000586938753 KF Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)[C@H](C)O)cc1 ZINC000586938755 KF Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586938758 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccnc(Br)c4[nH]3)cccc12 ZINC000586938814 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccnc(Br)c4[nH]3)cccc12 ZINC000586938817 KF Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Br)ccnc2[nH]1 ZINC000586938913 KF Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Br)ccnc2[nH]1 ZINC000586938915 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cccc([N+](=O)[O-])c4[nH]3)cccc12 ZINC000586938929 KF Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cccc([N+](=O)[O-])c4[nH]3)cccc12 ZINC000586938930 KF Annotated Bother CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)ncc2[nH]1 ZINC000586938966 KF Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)ncc2[nH]1 ZINC000586938968 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Cl)nc(C#N)c4[nH]3)cccc12 ZINC000586939061 KF Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Cl)nc(C#N)c4[nH]3)cccc12 ZINC000586939069 KF Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc5c(cc4[nH]3)NC(=O)CC5)cccc12 ZINC000586939195 KF Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc5c(cc4[nH]3)NC(=O)CC5)cccc12 ZINC000586939198 KF Annotated Anodyne CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586939505 KF Annotated Anodyne CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586939506 KF Annotated Anodyne N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc1 ZINC000586940040 KF Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc1 ZINC000586940148 KF Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1 ZINC000586940178 KF Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1 ZINC000586940340 KF Annotated Mild COc1ccc(-c2nnc(-c3ccc4nc(CNC(=O)CNS(=O)(=O)c5ccc(C#N)cc5)[nH]c4c3)o2)cc1 ZINC000586940403 KF Annotated Mild COC(=O)c1ccc(Oc2ccc3nc(CNC(=O)CNS(=O)(=O)c4ccc(C#N)cc4)[nH]c3c2)cc1 ZINC000586940437 KF Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc1 ZINC000586940486 KF Annotated Mild COC(=O)c1cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c(F)c1Nc1ccccc1 ZINC000586940514 KF Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cc1 ZINC000586940522 KF Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)cc1 ZINC000586940541 KF Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1 ZINC000586940656 KF Annotated Mild CSc1ccc(S(=O)(=O)NCc2nc3cc(I)cnc3[nH]2)cc1[N+](=O)[O-] ZINC000586940957 KF Annotated Bother CCCCNS(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(SC)c([N+](=O)[O-])c3)[nH]c2c1 ZINC000586940968 KF Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1[N+](=O)[O-] ZINC000586941017 KF Annotated Bother O=S(=O)(NCc1nc2c(Br)cnc(Br)c2[nH]1)c1ccc2c(c1)OCCO2 ZINC000586941082 KF Annotated Anodyne CSc1ccc(S(=O)(=O)NCc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1[N+](=O)[O-] ZINC000586941149 KF Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)nc1-2 ZINC000586941293 KF Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CNS(=O)(=O)c5ccc6c(c5)OCCO6)[nH]c4c3)cc2)CC1 ZINC000586941371 KF Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(SC)c([N+](=O)[O-])c3)[nH]c2c1 ZINC000586941726 KF Annotated Bother COc1ccccc1NS(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 ZINC000586941800 KF Annotated Anodyne O=S(=O)(NCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1cc(Br)ccc1Br ZINC000586942106 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCNS(=O)(=O)c4ccc(Cl)nc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586942113 KF Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1 ZINC000586942185 KF Annotated Anodyne O=[N+]([O-])c1cncc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12 ZINC000586942397 KF Annotated Bother COC(=O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2n1 ZINC000586942411 KF Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c2c1 ZINC000586942578 KF Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1 ZINC000586942596 KF Annotated Anodyne COC(=O)c1cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2cn1 ZINC000586942755 KF Annotated Anodyne COC(=O)c1ccnc2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc12 ZINC000586942782 KF Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 ZINC000586943034 KF Annotated Anodyne O=S(=O)(O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 ZINC000586943085 KF Annotated Anodyne O=C1COc2cc3[nH]c(CCNS(=O)(=O)c4cc(Br)ccc4Br)nc3cc2N1 ZINC000586943092 KF Annotated Anodyne O=S(=O)(NCCc1nc2c(S)nc(S)nc2[nH]1)c1cc(Br)ccc1Br ZINC000586943116 KF Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12 ZINC000586943133 KF Annotated Anodyne CNS(=O)(=O)NCc1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 ZINC000586943281 KF Annotated Anodyne O=S(=O)(NCCc1nc2ccc(-n3cnnn3)cc2[nH]1)c1cc(Br)ccc1Br ZINC000586943321 KF Annotated Anodyne NC(=O)c1cccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12 ZINC000586943374 KF Annotated Anodyne NC(=O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 ZINC000586943425 KF Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 ZINC000586943437 KF Annotated Anodyne O=[N+]([O-])c1cnc2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc2c1 ZINC000586943471 KF Annotated Bother O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3nc(Br)c[nH]c-3n2)c1 ZINC000586943621 KF Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)c1 ZINC000586943681 KF Annotated Bother CC1=C(c2ccc3nc(-c4cc(S(=O)(=O)NCCCN5CCCC5=O)ccc4Cl)[nH]c3c2)NNC(=O)C1 ZINC000586943918 KF Annotated Anodyne COC(=O)c1cc2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc2cc1OC ZINC000586944124 KF Annotated Anodyne O=C1COc2cc3[nH]c(-c4cc(S(=O)(=O)NCCCN5CCCC5=O)ccc4Cl)nc3cc2N1 ZINC000586944133 KF Annotated Anodyne COC(=O)c1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1OC ZINC000586944844 KF Annotated Anodyne O=C(c1ccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586945231 KF Annotated Anodyne Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586946484 KF Annotated Anodyne CNS(=O)(=O)c1ccc(CCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000586947474 KF Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1 ZINC000586947794 KF Annotated Mild O=C(c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586950023 KF Annotated Anodyne O=S(=O)(Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)Nc1ccc(N2CCCCC2)cc1 ZINC000586950965 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c(N)ccnc4[nH]3)c2)cc1 ZINC000586951812 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c(N)ccnc4[nH]3)c2)cc1 ZINC000586951813 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cncnc4[nH]3)c2)cc1 ZINC000586952029 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cncnc4[nH]3)c2)cc1 ZINC000586952032 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccnc(O)c4[nH]3)c2)cc1 ZINC000586952052 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccnc(O)c4[nH]3)c2)cc1 ZINC000586952054 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2)cc1 ZINC000586952068 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2)cc1 ZINC000586952069 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1 ZINC000586952328 KF Annotated Anodyne O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586952358 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c(O)nc(S)nc4[nH]3)c2)cc1 ZINC000586952472 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c(O)nc(S)nc4[nH]3)c2)cc1 ZINC000586952473 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccnc(N)c4[nH]3)c2)cc1 ZINC000586952612 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccnc(N)c4[nH]3)c2)cc1 ZINC000586952614 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1 ZINC000586952673 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ncc[nH]c-4n3)c2)cc1 ZINC000586952931 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ncc[nH]c-4n3)c2)cc1 ZINC000586952932 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3nc(Br)c[nH]c-3n2)cc1 ZINC000586952973 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(-n5cnnn5)cc4[nH]3)c2)cc1 ZINC000586953485 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(-n5cnnn5)cc4[nH]3)c2)cc1 ZINC000586953486 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(S(N)(=O)=O)cc4[nH]3)c2)cc1 ZINC000586953523 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(S(N)(=O)=O)cc4[nH]3)c2)cc1 ZINC000586953524 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cnncc4[nH]3)c2)cc1 ZINC000586953534 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cnncc4[nH]3)c2)cc1 ZINC000586953535 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(C(N)=O)cc4[nH]3)c2)cc1 ZINC000586953859 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(C(N)=O)cc4[nH]3)c2)cc1 ZINC000586953860 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cccc(S(N)(=O)=O)c4[nH]3)c2)cc1 ZINC000586953943 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cccc(S(N)(=O)=O)c4[nH]3)c2)cc1 ZINC000586953944 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c2)cc1 ZINC000586953948 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c2)cc1 ZINC000586953949 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(N)ncc4[nH]3)c2)cc1 ZINC000586954125 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(N)ncc4[nH]3)c2)cc1 ZINC000586954126 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4ccc5c(c4N)CCN(S(C)(=O)=O)C5)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586954493 KF Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(F)c(Br)c4[nH]3)CC2)CC1 ZINC000586954889 KF Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c(I)cnc(Cl)c4[nH]3)CC2)CC1 ZINC000586954935 KF Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Br)cc(F)c4[nH]3)CC2)CC1 ZINC000586954963 KF Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)CC2)CC1 ZINC000586954973 KF Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c(Br)cnc(Br)c4[nH]3)CC2)CC1 ZINC000586954988 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(C4CCN(C(=O)NC5CCN(S(C)(=O)=O)CC5)CC4)[nH]c3c2)cc1 ZINC000586954991 KF Annotated Anodyne CS(=O)(=O)N1CCc2c(ccc(-c3nc4c(I)cnc(Cl)c4[nH]3)c2N)C1 ZINC000586955293 KF Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)CC2)CC1 ZINC000586955408 KF Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2c1 ZINC000586955411 KF Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Br)c(F)c(F)c4[nH]3)CC2)CC1 ZINC000586955447 KF Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)CC2)CC1 ZINC000586955473 KF Annotated Clean CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc5nc6ccccc6nc5cc4[nH]3)CC2)CC1 ZINC000586955514 KF Annotated Bother CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)CC2)CC1 ZINC000586955550 KF Annotated Bother COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc5c(c4N)CCN(S(C)(=O)=O)C5)[nH]c3c2)cc1 ZINC000586955658 KF Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Br)c(F)cc4[nH]3)CC2)CC1 ZINC000586955757 KF Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c5cccnc5c5ncccc5c4[nH]3)CC2)CC1 ZINC000586955793 KF Annotated Bother CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c(Br)cnc(Cl)c4[nH]3)CC2)CC1 ZINC000586955975 KF Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(Br)c(F)c4[nH]3)CC2)CC1 ZINC000586956012 KF Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C5CCN(C(=O)NC6CCN(S(C)(=O)=O)CC6)CC5)[nH]c4c3)cc2)CC1 ZINC000586956033 KF Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c2c1 ZINC000586956061 KF Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)CC2)CC1 ZINC000586956083 KF Annotated Bother CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c(Cl)c(Br)cnc4[nH]3)CC2)CC1 ZINC000586956087 KF Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)nc2c1 ZINC000586956118 KF Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(C#N)cc(Br)c4[nH]3)CC2)CC1 ZINC000586956160 KF Annotated Mild CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4[nH]c(-c5nn(Cc6ccccc6F)c6ncccc56)nc(N)c-4n3)CC2)CC1 ZINC000586956213 KF Annotated Anodyne COc1ccc(Cc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956437 KF Annotated Bother COc1ccc(Cc2nc3c(Br)cnc(Cl)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956445 KF Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)[nH]c2c1 ZINC000586956462 KF Annotated Anodyne Cc1c(Br)cnc2[nH]c(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc12 ZINC000586956594 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4ccc(OC)c(S(=O)(=O)N5CCOCC5)c4)[nH]c3c2)cc1 ZINC000586956598 KF Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)nc2c1 ZINC000586956602 KF Annotated Anodyne COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586956607 KF Annotated Anodyne COc1ccc(Cc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956707 KF Annotated Bother COc1ccc(Cc2nc3c(Cl)c(Br)cnc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956771 KF Annotated Anodyne COc1ccc(Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956804 KF Annotated Anodyne O=C(O)c1cc(Br)cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12 ZINC000586956989 KF Annotated Anodyne COc1ccc(Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1S(=O)(=O)N1CCOCC1 ZINC000586956994 KF Annotated Clean COc1ccc(Cc2nc3cccc(I)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957192 KF Annotated Anodyne COc1ccc(Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957195 KF Annotated Anodyne COc1ccc(Cc2nc3ccc(I)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957209 KF Annotated Anodyne COc1ccc(Cc2nc3c(I)cnc(Cl)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957225 KF Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc2c1 ZINC000586957258 KF Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(I)cnc3[nH]2)cc1 ZINC000586958254 KF Annotated Mild COc1ccc(NS(=O)(=O)c2ccc3nc([C@](C)(N)c4ccc(S(=O)(=O)O)cc4)[nH]c3c2)cc1 ZINC000586958616 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@@](C)(N)c4ccc(S(=O)(=O)O)cc4)[nH]c3c2)cc1 ZINC000586958621 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@](C)(N)c4ccc(S(=O)(=O)O)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586959036 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@](C)(N)c4ccc(S(=O)(=O)O)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586959037 KF Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 ZINC000586959175 KF Annotated Mild CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1 ZINC000586959305 KF Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 ZINC000586959514 KF Annotated Mild CC1=C(c2ccc3nc(COCCOCCOS(=O)(=O)c4ccc(C)cc4)[nH]c3c2)NNC(=O)C1 ZINC000586959723 KF Annotated Mild O=S(=O)(c1ccc2nc(O)cc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)c2c1)N1CCOCC1 ZINC000586959897 KF Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)c2c1)N1CCOCC1 ZINC000586959900 KF Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 ZINC000586960155 KF Annotated Mild O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(I)cnc4[nH]3)c2c1)N1CCOCC1 ZINC000586961474 KF Annotated Anodyne O=C(c1ccc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586961954 KF Annotated Anodyne O=C(c1ccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586961955 KF Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(F)cnc(Br)c4[nH]3)c2c1)N1CCOCC1 ZINC000586962672 KF Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)c2c1)N1CCOCC1 ZINC000586962862 KF Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CSc3nc(O)cc(O)n3)nc1-2 ZINC000586966560 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CSc4nc(O)cc(O)n4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586967262 KF Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCNC(=O)CBr)nc1-2 ZINC000586970837 KF Annotated Reactive N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586977878 KF Annotated Anodyne COc1cc(Br)cc(C=O)c1OCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586980095 KF Annotated Anodyne CC(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(Br)cc1 ZINC000586984166 KF Annotated Anodyne CC(=O)N[C@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(Br)cc1 ZINC000586984167 KF Annotated Anodyne CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586995407 KF Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cnnc(O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995565 KF Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(C(=O)NN)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586996652 KF Annotated Reactive COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3nc(C#N)c(C#N)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997262 KF Annotated Mild COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3c(N)ncnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998452 KF Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cccc(S(N)(=O)=O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998845 KF Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(S(N)(=O)=O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586999229 KF Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3c(O)ncnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586999276 KF Annotated Anodyne O=c1oc2cc(O)c(Br)cc2cc1-c1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1 ZINC000586999729 KF Annotated Anodyne N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586999776 KF Annotated Anodyne O=C(c1ccc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc2c1)N1CCN(CCO)CC1 ZINC000587001175 KF Annotated Anodyne O=C1C[C@@H](Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c2c(Br)cccc2O1 ZINC000587004354 KF Annotated Anodyne O=C1C[C@H](Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c2c(Br)cccc2O1 ZINC000587004359 KF Annotated Anodyne O=C1C[C@H](Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c2c(Br)cccc2O1 ZINC000587004562 KF Annotated Anodyne O=C1C[C@@H](Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c2c(Br)cccc2O1 ZINC000587004563 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C(C)(C)NC(=O)CCl)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587009365 KF Annotated Reactive O=C(c1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587018283 KF Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CNC(=O)c3cscn3)nc1-2 ZINC000587027465 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CNC(=O)c4cscn4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587028747 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](N)Cc4cscn4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587030001 KF Annotated Anodyne CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)ccc2s1 ZINC000587033375 KF Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(Br)nc2[nH]1 ZINC000587039214 KF Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(C(F)(F)F)cnc2[nH]1 ZINC000587039221 KF Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 ZINC000587039253 KF Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(C(F)(F)F)ncc2[nH]1 ZINC000587039397 KF Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 ZINC000587039965 KF Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 ZINC000587040013 KF Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccnc(Br)c2[nH]1 ZINC000587040375 KF Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cncc(Br)c2[nH]1 ZINC000587040441 KF Annotated Anodyne CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 ZINC000587040568 KF Annotated Anodyne CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 ZINC000587040571 KF Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(Br)ccnc2[nH]1 ZINC000587040869 KF Annotated Anodyne CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 ZINC000587041051 KF Annotated Anodyne CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 ZINC000587041052 KF Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Br)ncc2[nH]1 ZINC000587041109 KF Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Br)cnc2[nH]1 ZINC000587041336 KF Annotated Anodyne C=CCN1C(=O)S[C@@H](Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)C1=O ZINC000587042127 KF Annotated Mild C=CCN1C(=O)S[C@H](Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)C1=O ZINC000587042129 KF Annotated Mild COc1ccccc1NS(=O)(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587044869 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)c(F)cc2[nH]1 ZINC000587044883 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)cc(F)c2[nH]1 ZINC000587044934 KF Annotated Anodyne CCOC(=O)Cc1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587044935 KF Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc1-2 ZINC000587044961 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(Br)c(F)c2[nH]1 ZINC000587044972 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(Br)cc2[nH]1 ZINC000587045003 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)nc(Cl)c2[nH]1 ZINC000587045032 KF Annotated Anodyne Cc1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1C ZINC000587045071 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(F)cc(Br)c2[nH]1 ZINC000587045076 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2c(F)c(F)c(F)c(F)c2[nH]1 ZINC000587045092 KF Annotated Anodyne CCOC(=O)c1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587045100 KF Annotated Anodyne C=CCc1cccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587045122 KF Annotated Mild COc1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1OC ZINC000587045188 KF Annotated Anodyne Nc1ccc(-c2ccc3nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c3c2)cc1N ZINC000587045199 KF Annotated Anodyne CC(C)(C)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2n1 ZINC000587045227 KF Annotated Anodyne COc1cc(OC)c2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1 ZINC000587045391 KF Annotated Anodyne CCc1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587045399 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 ZINC000587045410 KF Annotated Bother N#Cc1cc(Cl)c2[nH]c(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1 ZINC000587045413 KF Annotated Mild O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc3ncccc3c2[nH]1 ZINC000587045417 KF Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 ZINC000587045432 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2c(Br)cnc(Cl)c2[nH]1 ZINC000587045444 KF Annotated Anodyne CN(C)CCOc1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587045459 KF Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 ZINC000587045462 KF Annotated Bother Cc1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1C ZINC000587045472 KF Annotated Anodyne Cc1nc2[nH]c(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2cc1Br ZINC000587045486 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cnc3ccccc3c2[nH]1 ZINC000587045528 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(F)c(Br)c2[nH]1 ZINC000587045531 KF Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(I)cnc2[nH]1 ZINC000587045534 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)c(Cl)nc2[nH]1 ZINC000587045723 KF Annotated Anodyne N#Cc1cc(Br)c2[nH]c(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1 ZINC000587045724 KF Annotated Mild O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc3c(c2[nH]1)CCCC3 ZINC000587045727 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c3c2)cc1 ZINC000587045752 KF Annotated Anodyne Cc1cc(C)c2[nH]c(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1 ZINC000587045763 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2c(Cl)cnc(Cl)c2[nH]1 ZINC000587045765 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2c(Br)cnc(Br)c2[nH]1 ZINC000587045778 KF Annotated Anodyne Cc1cc2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2cc1[N+](=O)[O-] ZINC000587045785 KF Annotated Bother Cc1ccc2c(ccc3nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c32)n1 ZINC000587045800 KF Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1 ZINC000587045802 KF Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587045805 KF Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc3c(cc2[nH]1)OCCCO3 ZINC000587045810 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(Cl)cc2[nH]1 ZINC000587045816 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2c(Cl)c(Cl)cnc2[nH]1 ZINC000587045829 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cccc(Br)c2[nH]1 ZINC000587045835 KF Annotated Anodyne CC(C)Oc1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587046032 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2c(Cl)c(Br)cnc2[nH]1 ZINC000587046047 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(I)cc2[nH]1 ZINC000587046056 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587046057 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)cc(F)c2[nH]1 ZINC000587046061 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(Br)c(O)c2[nH]1 ZINC000587046065 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 ZINC000587046066 KF Annotated Bother O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O ZINC000587046068 KF Annotated Clean O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)c(F)c(F)c2[nH]1 ZINC000587046073 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)c(F)cc2[nH]1 ZINC000587046080 KF Annotated Anodyne Cc1ccc(C)c2[nH]c(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc12 ZINC000587046083 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cccc(Cl)c2[nH]1 ZINC000587046084 KF Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587046092 KF Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 ZINC000587046095 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)cc(C(=O)O)c2[nH]1 ZINC000587046097 KF Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1 ZINC000587046107 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 ZINC000587046108 KF Annotated Bother N#Cc1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1C(F)(F)F ZINC000587046109 KF Annotated Mild CSc1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587046110 KF Annotated Anodyne Cc1c(Br)cnc2[nH]c(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc12 ZINC000587046116 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cccc(I)c2[nH]1 ZINC000587046123 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cccc(OC(F)(F)F)c2[nH]1 ZINC000587046136 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587046158 KF Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(F)cnc(Br)c2[nH]1 ZINC000587046205 KF Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(OC(F)(F)F)cc2[nH]1 ZINC000587046206 KF Annotated Anodyne COc1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1Cl ZINC000587046222 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4nc(Cl)cnc4N)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587086760 KF Annotated Anodyne O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587089304 KF Annotated Mild CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587113583 KF Annotated Anodyne CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587113585 KF Annotated Anodyne O=S(=O)(c1ccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2c1)N1CCOCC1 ZINC000587118419 KF Annotated Anodyne O=C(c1ccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587119423 KF Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1 ZINC000587124484 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587124535 KF Annotated Bother CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587125263 KF Annotated Bother CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cccc([N+](=O)[O-])c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587125399 KF Annotated Bother CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(CN3CCOCC3)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587125507 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc3cn[nH]c3cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587125519 KF Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1 ZINC000587125848 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587126004 KF Annotated Bother CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc([N+](=O)[O-])cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587126527 KF Annotated Bother CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc([N+](=O)[O-])cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587126576 KF Annotated Bother CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cccc([N+](=O)[O-])c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587126880 KF Annotated Bother CCCCNS(=O)(=O)c1ccc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1 ZINC000587126882 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127154 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127243 KF Annotated Bother CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc3c(cc2[nH]1)NC(=O)CC3)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127314 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc3cn[nH]c3cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127323 KF Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1 ZINC000587127478 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(CN3CCOCC3)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127482 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(C#N)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127700 KF Annotated Mild CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2c(C)nc(C)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127712 KF Annotated Anodyne COc1cc(OC)c2[nH]c(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nc2c1 ZINC000587127715 KF Annotated Anodyne COc1ccc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1 ZINC000587127716 KF Annotated Anodyne CCOC(=O)c1ccc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1 ZINC000587127739 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127744 KF Annotated Bother CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cccc(F)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127749 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127771 KF Annotated Anodyne COC(=O)c1ccc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1OC ZINC000587127783 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(F)cc(C(=O)O)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127786 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Cl)cnc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127798 KF Annotated Anodyne COc1ccc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1 ZINC000587127819 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(I)cnc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127823 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(F)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128001 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cncc(Cl)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128009 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(F)c(F)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128010 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(OCCN(C)C)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128015 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(C(C)=O)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128021 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(F)c(F)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128032 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(OCCN(C)C)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128050 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128105 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Cl)cnc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128129 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(Br)nc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128130 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(Cl)nc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128206 KF Annotated Anodyne COc1cc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2cc1OC ZINC000587128209 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128256 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Cl)nc(C#N)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128263 KF Annotated Mild COc1cc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2cc1F ZINC000587128283 KF Annotated Anodyne COC(=O)c1cc2[nH]c(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nc2cc1OC ZINC000587128504 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(C(C)=O)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128555 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(I)cnc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128560 KF Annotated Anodyne CCOC(=O)c1ccc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1 ZINC000587128565 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(F)c(F)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128577 KF Annotated Anodyne COc1cc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2cc1OC ZINC000587128582 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(F)cc(F)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128593 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cccc(C#N)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128599 KF Annotated Mild COc1cccc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c12 ZINC000587128623 KF Annotated Anodyne COc1cccc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c12 ZINC000587128632 KF Annotated Anodyne CCOC(=O)Cc1ccc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1 ZINC000587128647 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C(=O)O)c(F)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128671 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(C)nc(C)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128679 KF Annotated Anodyne COC(=O)c1cc2[nH]c(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nc2cc1OC ZINC000587128684 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4nnn(C)c4C(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587128741 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(Cl)nc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129030 KF Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cccc(S(=O)(=O)N(C)C)c5[nH]4)nc3n2)cn1 ZINC000587129048 KF Annotated Anodyne COc1cc(OC)c2[nH]c(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nc2c1 ZINC000587129062 KF Annotated Anodyne COC(=O)c1ccc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1OC ZINC000587129083 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cncc(Br)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129109 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccnc(Cl)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129131 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(F)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129167 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc3c(cc2[nH]1)OCCCO3)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129207 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(Cl)ccnc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129215 KF Annotated Anodyne COc1cc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2cc1F ZINC000587129218 KF Annotated Anodyne CCOC(=O)Cc1ccc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1 ZINC000587129222 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129559 KF Annotated Bother CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129587 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C(=O)O)c(F)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129610 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Cl)ncc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129621 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Cl)nc(C#N)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129651 KF Annotated Mild CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cccc(C#N)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129652 KF Annotated Mild CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc3c(cc2[nH]1)OCCCO3)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129682 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(F)cnc(Cl)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129685 KF Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(C#N)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129691 KF Annotated Mild CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Br)ncc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129719 KF Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(S(=O)(=O)N(C)C)cc5[nH]4)nc3n2)cn1 ZINC000587129917 KF Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(S(=O)(=O)N6CCOCC6)cc5[nH]4)nc3n2)cn1 ZINC000587130404 KF Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3nc(Br)c[nH]c-3n2)c1F)N1CCOCC1 ZINC000587136693 KF Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1F)N1CCOCC1 ZINC000587139047 KF Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1F)N1CCOCC1 ZINC000587139059 KF Annotated Anodyne O=C(O)c1cc(F)cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 ZINC000587139074 KF Annotated Anodyne O=C(O)c1cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2cc1F ZINC000587139378 KF Annotated Anodyne COC(=O)c1cc2[nH]c(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc2cc1OC ZINC000587139614 KF Annotated Anodyne CN(C)C(=O)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1 ZINC000587139672 KF Annotated Anodyne O=[N+]([O-])c1cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2cc1[N+](=O)[O-] ZINC000587139676 KF Annotated Bother CC1=C(c2ccc3nc(-c4cc(Br)cc(S(=O)(=O)N5CCOCC5)c4F)[nH]c3c2)NNC(=O)C1 ZINC000587139887 KF Annotated Anodyne COC(=O)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1OC ZINC000587140263 KF Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3c(S)nc(S)nc3[nH]2)c1F)N1CCOCC1 ZINC000587140301 KF Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cc(S(N)(=O)=O)ccc3F)nc1-2 ZINC000587141971 KF Annotated Anodyne O=C(c1ccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587155309 KF Annotated Anodyne O=C(c1ccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587167084 KF Annotated Anodyne O=C(c1ccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587169901 KF Annotated Anodyne O=S(=O)(N[C@H](c1ccccc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(F)cc1 ZINC000587171211 KF Annotated Anodyne O=S(=O)(N[C@@H](c1ccccc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(F)cc1 ZINC000587171213 KF Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(S(N)(=O)=O)c4[nH]2)cn3C2CC2)C1 ZINC000587171851 KF Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(S(N)(=O)=O)c4[nH]2)cn3C2CC2)C1 ZINC000587171852 KF Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(S(N)(=O)=O)c4[nH]2)cn3C2CC2)CC1 ZINC000587172835 KF Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(S(N)(=O)=O)cc4[nH]2)cn3C2CC2)CC1 ZINC000587173085 KF Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(S(N)(=O)=O)cc4[nH]2)cn3C2CC2)C1 ZINC000587173433 KF Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(S(N)(=O)=O)cc4[nH]2)cn3C2CC2)C1 ZINC000587173434 KF Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(S(=O)(=O)N6CCOCC6)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587175814 KF Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cccc(S(N)(=O)=O)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587175990 KF Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5c(O)nc(S)nc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176014 KF Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(S(N)(=O)=O)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176495 KF Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(C(=O)N6CCN(CCO)CC6)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176789 KF Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(-n6cnnn6)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176793 KF Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5[nH]c(=N)[nH]c(Cl)c-5n4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176848 KF Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(C(=O)NN)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177271 KF Annotated Reactive N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cnncc2[nH]1 ZINC000587179017 KF Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1 ZINC000587179246 KF Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccnc(O)c2[nH]1 ZINC000587179266 KF Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(-c3nn(C)c(C(=O)O)c3I)nc2c1 ZINC000587179546 KF Annotated Anodyne Cn1nc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c(I)c1C(=O)O ZINC000587179553 KF Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(-n3cnnn3)cc2[nH]1 ZINC000587179689 KF Annotated Anodyne COC(=O)c1cc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2cn1 ZINC000587179711 KF Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c12 ZINC000587179734 KF Annotated Anodyne COC(=O)c1ccnc2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc12 ZINC000587179736 KF Annotated Anodyne Cn1nc(C(=O)O)c(I)c1-c1nc2c(Cl)ncc(I)c2[nH]1 ZINC000587179768 KF Annotated Anodyne Cn1nc(-c2nc3c(I)cnc(Cl)c3[nH]2)c(I)c1C(=O)O ZINC000587180124 KF Annotated Anodyne COC(=O)c1cc(Br)c2nc(-c3c(I)c(C(=O)O)nn3C)[nH]c2c1 ZINC000587180154 KF Annotated Anodyne Nc1nccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c12 ZINC000587180220 KF Annotated Anodyne COC(=O)c1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2n1 ZINC000587180388 KF Annotated Anodyne Nc1cc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2cn1 ZINC000587180459 KF Annotated Anodyne Nc1ccnc2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc12 ZINC000587180879 KF Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 ZINC000587180948 KF Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cncnc2[nH]1 ZINC000587180994 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4nn(C)c(C(=O)O)c4I)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587181033 KF Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2c(O)nc(S)nc2[nH]1 ZINC000587181300 KF Annotated Anodyne Nc1cc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2cc1N ZINC000587181308 KF Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587181382 KF Annotated Anodyne N=c1[nH]c2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)nc-2c(Cl)[nH]1 ZINC000587181439 KF Annotated Anodyne Oc1nc(O)c(I)c(-c2nc3c(I)cnc(Cl)c3[nH]2)n1 ZINC000587182116 KF Annotated Anodyne CSc1sc(-c2nc3c(O)nc(N)nc3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587182163 KF Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(-c3nc(O)nc(O)c3I)nc2c1 ZINC000587182410 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4nc(O)nc(O)c4I)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587182648 KF Annotated Anodyne Oc1nc(O)c(I)c(-c2nc3c(Br)cnc(Br)c3[nH]2)n1 ZINC000587183222 KF Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1 ZINC000587183362 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(-c4nc(O)nc(O)c4I)[nH]c3c2)cc1 ZINC000587183375 KF Annotated Anodyne COC(=O)c1cc(Br)c2nc(-c3nn(CC(=O)O)cc3I)[nH]c2c1 ZINC000587184491 KF Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(Cn3cc(I)c(C(=O)O)n3)nc2c1 ZINC000587184508 KF Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(Cn4cc(I)c(C(=O)O)n4)[nH]c3c2)cc1 ZINC000587184552 KF Annotated Anodyne O=C(O)c1nn(Cc2nc3c(I)cnc(Cl)c3[nH]2)cc1I ZINC000587184589 KF Annotated Anodyne CC[C@@H](c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)n1cc(I)c(C)n1 ZINC000587184685 KF Annotated Anodyne CC[C@H](c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)n1cc(I)c(C)n1 ZINC000587184688 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(Cn4cc(I)c(C(=O)O)n4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587184876 KF Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1 ZINC000587185371 KF Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2c1 ZINC000587186136 KF Annotated Anodyne O=C(O)Cn1cc(I)c(-c2nc3c(Cl)ncc(I)c3[nH]2)n1 ZINC000587186436 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4nn(CC(=O)O)cc4I)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000587186567 KF Annotated Anodyne O=C(O)CN(Cc1nc2cc3c(cc2[nH]1)OCCCO3)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587194973 KF Annotated Clean O=C(O)CN(Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195021 KF Annotated Clean N[C@H](N=O)c1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1 ZINC000587195052 KF Annotated Clean N[C@@H](N=O)c1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1 ZINC000587195062 KF Annotated Clean O=C(O)CN(Cc1nc2cc(F)cc(C(=O)O)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195261 KF Annotated Clean COc1cc(OC)c2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc2c1 ZINC000587195265 KF Annotated Clean COC(=O)c1cccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c12 ZINC000587195277 KF Annotated Clean O=C(O)CN(Cc1nc2cccc(C(=O)O)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195309 KF Annotated Clean O=C(O)CN(Cc1nc2cccc([N+](=O)[O-])c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195311 KF Annotated Clean O=C(O)CN(Cc1nc2c(Br)ccnc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195331 KF Annotated Clean O=C(O)CN(Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195590 KF Annotated Clean CN(C)C(=O)c1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1 ZINC000587195606 KF Annotated Clean O=C(O)CN(Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195639 KF Annotated Clean O=C(O)CN(Cc1nc2cc3c(cc2[nH]1)OCO3)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195674 KF Annotated Clean O=C(O)CN(Cc1nc2ccnc(Br)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195694 KF Annotated Clean O=C(O)CN(Cc1nc2ccc(CN3CCOCC3)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195697 KF Annotated Clean O=C(O)CN(Cc1nc2cc(C(=O)O)c(F)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195704 KF Annotated Clean COC(=O)c1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1 ZINC000587195726 KF Annotated Clean COC(=O)c1cc2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc2cc1OC ZINC000587195934 KF Annotated Clean O=C(O)CN(Cc1nc2cc(Br)ncc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195951 KF Annotated Clean N#Cc1cc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2cc1C#N ZINC000587196033 KF Annotated Mild O=C(O)CN(Cc1nc2ccc(Br)nc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196037 KF Annotated Clean Cc1nc(N(C)C)ncc1-c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587196143 KF Annotated Anodyne N#Cc1nc(Cl)cc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c12 ZINC000587196248 KF Annotated Mild CN1CCN(c2ccc3nc(CN(CC(=O)O)Cc4cc5c(c(O)c4O)C(=O)c4ccccc4C5=O)[nH]c3c2)CC1 ZINC000587196297 KF Annotated Clean COc1cc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2cc1OC ZINC000587196307 KF Annotated Clean O=C(O)CN(Cc1nc2cc(I)cnc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196327 KF Annotated Clean O=C(O)CN(Cc1nc2ccc([N+](=O)[O-])cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196331 KF Annotated Clean COC(=O)c1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1OC ZINC000587196356 KF Annotated Clean CCS(=O)(=O)c1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1 ZINC000587196368 KF Annotated Clean O=C(O)CN(Cc1nc2cnc(C(F)(F)F)[nH]c-2n1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196420 KF Annotated Clean COc1cc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2cc1F ZINC000587196427 KF Annotated Clean CCN(CC)S(=O)(=O)c1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1 ZINC000587196441 KF Annotated Clean CCOC(=O)Cc1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1 ZINC000587196453 KF Annotated Clean CCCCNS(=O)(=O)c1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1 ZINC000587196669 KF Annotated Clean O=C(O)CN(Cc1nc2cncc(Br)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196686 KF Annotated Clean O=C(O)CN(Cc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196702 KF Annotated Clean O=C(O)CN(Cc1nc2cc3c(cc2[nH]1)OCCO3)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196703 KF Annotated Clean O=C(O)CN(Cc1nc2cc(Br)cnc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196765 KF Annotated Clean CC1=C(c2ccc3nc(CN(CC(=O)O)Cc4cc5c(c(O)c4O)C(=O)c4ccccc4C5=O)[nH]c3c2)NNC(=O)C1 ZINC000587196805 KF Annotated Clean CN(C)CCOc1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1 ZINC000587196898 KF Annotated Clean O=C(O)CN(Cc1nc2ccc(C(=O)O)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196899 KF Annotated Clean CC[C@H](C)[C@H](NC(=O)CCc1nc2nc(Cl)c[nH]c-2n1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202418 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202420 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2nc(Cl)c[nH]c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202426 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2nc(Cl)c[nH]c-2n1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202427 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2nc(Cl)c[nH]c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202428 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202430 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202431 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202435 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202437 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202450 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202452 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202454 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(S)nc(S)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202461 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(S)nc(S)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202464 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(S)nc(S)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202465 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(S)nc(S)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202466 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc([N+](=O)[O-])cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202486 KF Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2cc([N+](=O)[O-])cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202493 KF Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2cc([N+](=O)[O-])cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202496 KF Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc([N+](=O)[O-])cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202498 KF Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2cncc([N+](=O)[O-])c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202566 KF Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2cncc([N+](=O)[O-])c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202568 KF Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2cncc([N+](=O)[O-])c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202569 KF Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2cncc([N+](=O)[O-])c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202570 KF Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202641 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202649 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202651 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202652 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cnccc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202905 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cnccc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202906 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cnccc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202907 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cnccc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202908 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=O)OC)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202979 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=O)OC)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202980 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=O)OC)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202981 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=O)OC)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202982 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203105 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203107 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203110 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203113 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(OC)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203209 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(OC)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203210 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(OC)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203211 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(OC)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203212 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCC(=O)N3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203513 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCC(=O)N3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203523 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCC(=O)N3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203524 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCC(=O)N3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203525 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccnc(O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203609 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccnc(O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203610 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccnc(O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203611 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccnc(O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203612 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(C)(=O)=O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203786 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(C)(=O)=O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203790 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(C)(=O)=O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203793 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(C)(=O)=O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203795 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(OC)ncc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204139 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(OC)ncc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204140 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(OC)ncc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204141 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(OC)ncc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204142 KF Annotated Anodyne CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587204322 KF Annotated Anodyne CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587204323 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cncc(OC)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204496 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cncc(OC)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204499 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cncc(OC)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204502 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cncc(OC)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204504 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204863 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204964 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204965 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204966 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C(=O)OC)ncc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205243 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C(=O)OC)ncc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205244 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C(=O)OC)ncc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205245 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C(=O)OC)ncc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205246 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccnc(OC)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205877 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccnc(OC)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205879 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccnc(OC)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205880 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccnc(OC)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205881 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(-n3cnnn3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205883 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(-n3cnnn3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205888 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(-n3cnnn3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205890 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(-n3cnnn3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205892 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(C(N)=O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206182 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(C(N)=O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206190 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(C(N)=O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206193 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(C(N)=O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206196 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cnc(Cl)[nH]c-2n1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206261 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cnc(Cl)[nH]c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206263 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cnc(Cl)[nH]c-2n1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206265 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cnc(Cl)[nH]c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206266 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(N)ccnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206567 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(N)ccnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206570 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(N)ccnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206572 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(N)ccnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206575 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C(=O)OC)ccnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206590 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C(=O)OC)ccnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206593 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C(=O)OC)ccnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206596 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C(=O)OC)ccnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206597 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(N)=O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206637 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(N)=O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206638 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(N)=O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206639 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(N)=O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206641 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(N)c(N)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206642 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(N)c(N)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206645 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(N)c(N)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206646 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(N)c(N)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206647 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=N)N)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587207040 KF Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=N)N)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587207043 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=N)N)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587207047 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=N)N)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587207050 KF Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc(-c3cc4c5c(cccc5n3)CC4)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587212273 KF Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 ZINC000587217923 KF Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 ZINC000587217924 KF Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 ZINC000587217925 KF Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 ZINC000587217926 KF Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 ZINC000587218032 KF Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 ZINC000587218034 KF Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 ZINC000587218035 KF Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 ZINC000587218036 KF Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 ZINC000587219249 KF Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 ZINC000587219250 KF Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 ZINC000587219251 KF Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 ZINC000587219254 KF Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000587221346 KF Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000587221347 KF Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000587221348 KF Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000587221349 KF Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 ZINC000587221854 KF Annotated Bother N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 ZINC000587221856 KF Annotated Bother N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 ZINC000587221858 KF Annotated Bother N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 ZINC000587221859 KF Annotated Bother CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c3cc21 ZINC000587222696 KF Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c3cc21 ZINC000587222700 KF Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c3cc21 ZINC000587222703 KF Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c3cc21 ZINC000587222706 KF Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000587223010 KF Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000587223013 KF Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000587223015 KF Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000587223017 KF Annotated Anodyne CN[C@H](c1cccnc1)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587226361 KF Annotated Anodyne CN[C@@H](c1cccnc1)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587226362 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CNC(=O)CNC(=O)OCc4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587226639 KF Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2c1 ZINC000587227765 KF Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CNCCNCC(=O)O)[nH]c3cc21 ZINC000587229126 KF Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1 ZINC000587229886 KF Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(CCC(=O)Nc3cccc(C(=O)NCCOC)c3)[nH]c2c1 ZINC000587229934 KF Annotated Anodyne Cc1cc2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc2c(C)n1 ZINC000587230127 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)cnc2[nH]1 ZINC000587230148 KF Annotated Anodyne COC(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1OC ZINC000587230209 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(Cl)ccnc2[nH]1 ZINC000587230281 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(F)cc2[nH]1 ZINC000587230287 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(=O)O)c(F)cc2[nH]1 ZINC000587230295 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(F)cc(C(=O)O)c2[nH]1 ZINC000587230356 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cnc(C(F)(F)F)[nH]c-2n1 ZINC000587230358 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(CN3CCOCC3)cc2[nH]1 ZINC000587230379 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cncc(Cl)c2[nH]1 ZINC000587230607 KF Annotated Anodyne CC1=C(c2ccc3nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c3c2)NNC(=O)C1 ZINC000587230634 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(Br)nc2[nH]1 ZINC000587230808 KF Annotated Anodyne CCOC(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1 ZINC000587230811 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)ncc2[nH]1 ZINC000587230827 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc3c(cc2[nH]1)OCCO3 ZINC000587230837 KF Annotated Anodyne Cc1cc2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc2cc1[N+](=O)[O-] ZINC000587230851 KF Annotated Bother CCOC(=O)Cc1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1 ZINC000587230931 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(C#N)cc2[nH]1 ZINC000587231024 KF Annotated Mild COc1cc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2cc1F ZINC000587231049 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cccc([N+](=O)[O-])c2[nH]1 ZINC000587231066 KF Annotated Bother CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(Br)ccnc2[nH]1 ZINC000587231075 KF Annotated Anodyne CC(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1 ZINC000587231107 KF Annotated Anodyne COc1cc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2cc1OC ZINC000587231153 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 ZINC000587231213 KF Annotated Bother CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 ZINC000587231260 KF Annotated Bother CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(I)cnc2[nH]1 ZINC000587231311 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)cnc2[nH]1 ZINC000587231312 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccnc(Br)c2[nH]1 ZINC000587231369 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc([N+](=O)[O-])cc2[nH]1 ZINC000587231423 KF Annotated Bother CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(C#N)c(C#N)cc2[nH]1 ZINC000587231459 KF Annotated Mild CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccnc(Cl)c2[nH]1 ZINC000587231470 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc3cn[nH]c3cc2[nH]1 ZINC000587231480 KF Annotated Anodyne COC(=O)c1cc2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc2cc1OC ZINC000587231491 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(Cl)nc2[nH]1 ZINC000587231495 KF Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1 ZINC000587231526 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cccc(F)c2[nH]1 ZINC000587231535 KF Annotated Anodyne CCS(=O)(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1 ZINC000587231555 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cncc(Br)c2[nH]1 ZINC000587231565 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc3c(cc2[nH]1)NC(=O)CC3 ZINC000587231702 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)ncc2[nH]1 ZINC000587231706 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)nc(C#N)c2[nH]1 ZINC000587231923 KF Annotated Mild CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc3c(cc2[nH]1)OCCCO3 ZINC000587231927 KF Annotated Anodyne COc1cccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c12 ZINC000587231941 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cccc(C#N)c2[nH]1 ZINC000587231956 KF Annotated Mild COC(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1 ZINC000587231971 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(F)cnc(Cl)c2[nH]1 ZINC000587231978 KF Annotated Anodyne COC(=O)c1cccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c12 ZINC000587232016 KF Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 ZINC000587232017 KF Annotated Anodyne COc1cc(OC)c2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc2c1 ZINC000587232035 KF Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(CCC(=O)Nc3cccc(C(=O)NCCOC)c3)[nH]c2c1 ZINC000587232423 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C ZINC000587239736 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C ZINC000587239738 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C ZINC000587239740 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C ZINC000587239741 KF Annotated Anodyne COc1cncc(N)c1-c1nc2cc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc2[nH]1 ZINC000587254879 KF Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587255675 KF Annotated Anodyne N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2c(O)nc(O)nc2[nH]1 ZINC000587258942 KF Annotated Mild Nc1ncnc2[nH]c([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc12 ZINC000587259117 KF Annotated Mild N=c1[nH]cc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc-2[nH]1 ZINC000587259374 KF Annotated Mild NC(=O)c1cccc(C[C@H](N)c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1 ZINC000587259945 KF Annotated Anodyne CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587261322 KF Annotated Bother CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587261323 KF Annotated Bother CCN(CC)S(=O)(=O)c1ccc2nc(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)[nH]c2c1 ZINC000587263274 KF Annotated Bother CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587263444 KF Annotated Bother CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587263447 KF Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(C[C@@H]4C(=O)C[C@H](C)[C@H]4C[N+](=O)[O-])[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587264452 KF Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(C[C@@H]4C(=O)C[C@@H](C)[C@H]4C[N+](=O)[O-])[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587264453 KF Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(C[C@@H]4C(=O)C[C@@H](C)[C@@H]4C[N+](=O)[O-])[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587264454 KF Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(C[C@@H]4C(=O)C[C@H](C)[C@@H]4C[N+](=O)[O-])[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587264455 KF Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587264958 KF Annotated Bother COc1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2n1 ZINC000587265041 KF Annotated Bother O=C(O)c1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587265103 KF Annotated Bother N#Cc1cccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587265378 KF Annotated Mild O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(CN4CCOCC4)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587265385 KF Annotated Bother O=C1CCc2cc3nc(CCOCCOCCOCCOCCNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[nH]c3cc2N1 ZINC000587265466 KF Annotated Bother COc1cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cn1 ZINC000587265651 KF Annotated Bother Cc1cncc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587265657 KF Annotated Bother COC(=O)c1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1OC ZINC000587265934 KF Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3nc(Br)c[nH]c-3n2)c([N+](=O)[O-])c1 ZINC000587266022 KF Annotated Bother N#Cc1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587266046 KF Annotated Mild N[C@@H](N=O)c1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587266051 KF Annotated Bother N[C@H](N=O)c1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587266052 KF Annotated Bother CS(=O)(=O)c1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587266204 KF Annotated Bother COC(=O)c1cc2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2cc1OC ZINC000587266298 KF Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(CCO)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266610 KF Annotated Bother CCS(=O)(=O)c1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587266611 KF Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cccc(O)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266629 KF Annotated Bother CC1=C(c2ccc3nc(CCOCCOCCOCCOCCNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[nH]c3c2)NNC(=O)C1 ZINC000587266737 KF Annotated Bother COc1nccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587266779 KF Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(CO)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266795 KF Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc4cn[nH]c4cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266811 KF Annotated Bother N#Cc1cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cc1C#N ZINC000587266818 KF Annotated Mild CN(C)C(=O)c1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587266859 KF Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3c(Cl)ncnc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266904 KF Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc4c(cc3[nH]2)OCO4)c([N+](=O)[O-])c1 ZINC000587266920 KF Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(F)cnc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266921 KF Annotated Bother CN1CCN(c2ccc3nc(CCOCCOCCOCCOCCNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[nH]c3c2)CC1 ZINC000587266944 KF Annotated Bother COc1cncc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587266960 KF Annotated Bother O=C(O)c1cccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587267016 KF Annotated Bother Cc1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2n1 ZINC000587267108 KF Annotated Bother O=C(O)c1cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cc1F ZINC000587267154 KF Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc4c(cc3[nH]2)OCCO4)c([N+](=O)[O-])c1 ZINC000587267158 KF Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(O)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587267249 KF Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc4nc(O)[nH]c4cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587267253 KF Annotated Bother Cc1nccc2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc12 ZINC000587267287 KF Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cnc(C(F)(F)F)[nH]c-3n2)c([N+](=O)[O-])c1 ZINC000587267292 KF Annotated Bother Cc1nn(Cc2ccccc2-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(C)c1[N+](=O)[O-] ZINC000587267327 KF Annotated Bother Cc1cnc2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2c1 ZINC000587267349 KF Annotated Bother O=C(O)c1cc(F)cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587267441 KF Annotated Bother Cc1ccnc2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc12 ZINC000587267467 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(OCC(C)C)c(Br)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271093 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(OCC(C)C)c(Br)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271094 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(SC(F)(F)F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271097 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(SC(F)(F)F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271098 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271116 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271117 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271118 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271119 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271179 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271180 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271322 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271325 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271358 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271361 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271600 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271601 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(SC(F)(F)F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271611 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(SC(F)(F)F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271612 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271766 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271902 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271919 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271921 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272058 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272059 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272356 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272358 KF Annotated Bother CCCCOc1cc2nc(CC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H](C)O)[nH]c2cc1Br ZINC000587272375 KF Annotated Bother CCCCOc1cc2nc(CC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[C@H](C)O)[nH]c2cc1Br ZINC000587272377 KF Annotated Bother CCCCOc1cc2nc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2cc1Br ZINC000587272434 KF Annotated Bother CCCCOc1cc2nc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@H](C)O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2cc1Br ZINC000587272435 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272436 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272438 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272659 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272660 KF Annotated Bother O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000587272749 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272824 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272826 KF Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273010 KF Annotated Bother CCCCCOc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1Br ZINC000587273151 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(OCC(C)C)c(Br)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273168 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(OCC(C)C)c(Br)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273171 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273319 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273323 KF Annotated Bother CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H]4O[C@@H](OCCn5c([N+](=O)[O-])cnc5C)[C@H](O)[C@@H](O)[C@@H]4O)[nH]c3cc21 ZINC000587273478 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273768 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273769 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273797 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273798 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273842 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273844 KF Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(CCCn4ccc([N+](=O)[O-])n4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587274400 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274448 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274455 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274456 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274459 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274466 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274468 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274523 KF Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274524 KF Annotated Bother Cc1ncc([N+](=O)[O-])n1Cc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587274876 KF Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275048 KF Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275061 KF Annotated Reactive Cc1c(NS(=O)(=O)c2ccc3nc([C@H](C)n4cc([N+](=O)[O-])cn4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587277328 KF Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](C)n4cc([N+](=O)[O-])cn4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587277329 KF Annotated Bother O=C(CN1C(=O)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21)Nc1cccc(Br)c1 ZINC000587281440 KF Annotated Anodyne O=C(CN1C(=O)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21)Nc1cccc(Br)c1 ZINC000587281442 KF Annotated Anodyne COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cn1nc([N+](=O)[O-])c(Br)c1C ZINC000587281690 KF Annotated Bother COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Cn1nc([N+](=O)[O-])c(Br)c1C ZINC000587281691 KF Annotated Bother CN(C)/C=C\[C@]1(c2cc3c(cc2Br)OCCCO3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587281998 KF Annotated Anodyne CN(C)/C=C/[C@@]1(c2cc3c(cc2Br)OCCCO3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587282001 KF Annotated Anodyne CN(C)/C=C/[C@]1(c2cc3c(cc2Br)OCCCO3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587282003 KF Annotated Anodyne CN(C)/C=C\[C@@]1(c2cc3c(cc2Br)OCCCO3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587282004 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CBr)(c2ccc([N+](=O)[O-])cc2Br)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587283695 KF Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CBr)(c2ccc([N+](=O)[O-])cc2Br)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587283698 KF Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCOc4cc(Br)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587284251 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCOc4cc(Br)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587284255 KF Annotated Anodyne CCOC(=O)c1nocc1[C@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587284278 KF Annotated Anodyne CCOC(=O)c1nocc1[C@@]1(c2ccc(Br)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587284284 KF Annotated Anodyne CN(C)/C=C(\C#N)[C@]1(c2ccccc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587284457 KF Annotated Reactive CN(C)/C=C(\C#N)[C@@]1(c2ccccc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587284463 KF Annotated Reactive CN(C)/C=C(/C#N)[C@@]1(c2ccccc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587284467 KF Annotated Reactive CN(C)/C=C(/C#N)[C@]1(c2ccccc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587284472 KF Annotated Reactive Cc1c([C@@]2(CBr)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cnn1-c1ccccc1 ZINC000587284530 KF Annotated Reactive Cc1c([C@]2(CBr)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cnn1-c1ccccc1 ZINC000587284532 KF Annotated Reactive COc1cccc(COC2=COC(CCl)=C[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587285035 KF Annotated Reactive COc1cccc(COC2=COC(CCl)=C[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587285039 KF Annotated Reactive Cc1nnc(C2=COc3ccc(Br)cc3[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)o1 ZINC000587285613 KF Annotated Anodyne Cc1nnc(C2=COc3ccc(Br)cc3[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)o1 ZINC000587285614 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCOc4ccc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587285648 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCOc4ccc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587285650 KF Annotated Anodyne Cc1cc(-n2c(C)cc([C@@]3(CCl)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2C)no1 ZINC000587286002 KF Annotated Reactive Cc1cc(-n2c(C)cc([C@]3(CCl)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2C)no1 ZINC000587286012 KF Annotated Reactive Cc1cc(Br)c2c(c1)[C@@]1(CCO2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587286892 KF Annotated Anodyne Cc1cc(Br)c2c(c1)[C@]1(CCO2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587286893 KF Annotated Anodyne Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1[C@@]1(C(=O)O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587287804 KF Annotated Anodyne Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1[C@]1(C(=O)O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587287810 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4ncc(C(F)(F)F)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587287874 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4ncc(C(F)(F)F)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587287880 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CC[C@H](OCc4ccccc4)C[C@@H]2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288256 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CC[C@H](OCc4ccccc4)C[C@H]2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288257 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CC[C@H](OCc4ccccc4)C[C@@H]2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288258 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CC[C@H](OCc4ccccc4)C[C@H]2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288259 KF Annotated Anodyne CC(=O)OC[C@]1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288535 KF Annotated Mild CC(=O)OC[C@@]1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288543 KF Annotated Mild Cc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1nccc(C(F)(F)F)n1 ZINC000587288931 KF Annotated Anodyne Cc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1nccc(C(F)(F)F)n1 ZINC000587288934 KF Annotated Anodyne C[C@@]1(c2ccc(OC[C@@H]3CCCCO3)c(F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288983 KF Annotated Anodyne C[C@]1(c2ccc(OC[C@@H]3CCCCO3)c(F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288984 KF Annotated Anodyne C[C@]1(c2ccc(OC[C@H]3CCCCO3)c(F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288986 KF Annotated Anodyne C[C@@]1(c2ccc(OC[C@H]3CCCCO3)c(F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288989 KF Annotated Anodyne CS(=O)(=O)c1cccc([C@@]2(c3ccc(F)cc3F)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587289487 KF Annotated Anodyne CS(=O)(=O)c1cccc([C@]2(c3ccc(F)cc3F)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587289494 KF Annotated Anodyne CS(=O)(=O)c1cccc([C@@]2(c3ccc(F)c(F)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587289510 KF Annotated Anodyne CS(=O)(=O)c1cccc([C@]2(c3ccc(F)c(F)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587289512 KF Annotated Anodyne N#CC[C@@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289682 KF Annotated Mild N#CC[C@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289683 KF Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2cnccn2)(c2ccc(C(F)(F)F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289724 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2cnccn2)(c2ccc(C(F)(F)F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289726 KF Annotated Anodyne CC(=O)OC[C@]1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)C(=O)C[C@@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290006 KF Annotated Mild CC(=O)OC[C@@]1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)C(=O)C[C@@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290008 KF Annotated Mild Cc1c([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000587290138 KF Annotated Anodyne Cc1c([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000587290141 KF Annotated Anodyne CNc1ccc([N+](=O)[O-])cc1[C@]1(c2ccccc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290195 KF Annotated Bother CNc1ccc([N+](=O)[O-])cc1[C@@]1(c2ccccc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290198 KF Annotated Bother CC(C)(C)OC(=O)N[C@H]1C[C@@]2(CO[C@@H]1c1cc(F)ccc1F)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587290321 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1C[C@]2(CO[C@@H]1c1cc(F)ccc1F)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587290323 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cccnc2)(c2ccc(F)c(F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290658 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cccnc2)(c2ccc(F)c(F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290662 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc4c(c2)OCCO4)(c2c(F)cccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290880 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc4c(c2)OCCO4)(c2c(F)cccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290884 KF Annotated Anodyne N#C[C@@H](F)[C@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290962 KF Annotated Mild N#C[C@@H](F)[C@@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290967 KF Annotated Mild N#C[C@H](F)[C@@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290971 KF Annotated Mild N#C[C@H](F)[C@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290972 KF Annotated Mild CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@]3(C[C@@]21C)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587291105 KF Annotated Mild CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@]3(C[C@@]21C)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587291108 KF Annotated Mild N#Cc1cccc(C[C@@]2(c3ccc(Cl)nc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587291253 KF Annotated Mild N#Cc1cccc(C[C@]2(c3ccc(Cl)nc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587291256 KF Annotated Mild N#CC[C@@]1(c2ccc(F)c(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291259 KF Annotated Mild N#CC[C@]1(c2ccc(F)c(C(F)(F)F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291260 KF Annotated Mild Cc1cc([C@]2(c3cccnc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1F ZINC000587291371 KF Annotated Anodyne Cc1cc([C@@]2(c3cccnc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1F ZINC000587291372 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)(c2ccc(F)c([N+](=O)[O-])c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292010 KF Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2ccc(F)c([N+](=O)[O-])c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292012 KF Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cccnc2)(c2ccc(F)cc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292085 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cccnc2)(c2ccc(F)cc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292087 KF Annotated Anodyne Cc1cc([C@@]2(CC#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1CC(F)(F)F ZINC000587292560 KF Annotated Mild Cc1cc([C@]2(CC#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1CC(F)(F)F ZINC000587292562 KF Annotated Mild CS(=O)(=O)c1cccc([C@@]2(c3cc(F)ccc3F)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587292640 KF Annotated Anodyne CS(=O)(=O)c1cccc([C@]2(c3cc(F)ccc3F)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587292643 KF Annotated Anodyne Cc1cccc([C@]2(C[C@H](C)C#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587292710 KF Annotated Mild Cc1cccc([C@]2(C[C@@H](C)C#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587292713 KF Annotated Mild Cc1cccc([C@@]2(C[C@H](C)C#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587292714 KF Annotated Mild Cc1cccc([C@@]2(C[C@@H](C)C#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587292715 KF Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc4cc(I)cnc4n2S(=O)(=O)c2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292761 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc4cc(I)cnc4n2S(=O)(=O)c2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292764 KF Annotated Anodyne CCCCn1cc([C@@]2(c3cc(F)ccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(C#N)c1=O ZINC000587292898 KF Annotated Mild CCCCn1cc([C@]2(c3cc(F)ccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(C#N)c1=O ZINC000587292903 KF Annotated Mild C/C(=C\[C@]1(c2ccc(Oc3ncccn3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)N(C)C ZINC000587293080 KF Annotated Anodyne C/C(=C\[C@@]1(c2ccc(Oc3ncccn3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)N(C)C ZINC000587293081 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CS(=O)(=O)N(Cc4ccccc4F)c4cc(Cl)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293151 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CS(=O)(=O)N(Cc4ccccc4F)c4cc(Cl)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293152 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(c4ccccc4COc4cc(F)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293262 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(c4ccccc4COc4cc(F)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293263 KF Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4[C@]4(Oc6cc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)cc7c6C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O7)[C@@H](C#N)C[C@]35C)[C@@H]1CC[C@@H]2O ZINC000587293789 KF Annotated Mild C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4[C@@]4(Oc6cc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)cc7c6C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O7)[C@H](C#N)C[C@]35C)[C@@H]1CC[C@@H]2O ZINC000587293794 KF Annotated Mild C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4[C@@]4(Oc6cc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)cc7c6C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O7)[C@@H](C#N)C[C@]35C)[C@@H]1CC[C@@H]2O ZINC000587293797 KF Annotated Mild C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4[C@]4(Oc6cc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)cc7c6C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O7)[C@H](C#N)C[C@]35C)[C@@H]1CC[C@@H]2O ZINC000587293799 KF Annotated Mild N#CC[C@]1(c2ccc3c(c2)CCCC3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293830 KF Annotated Mild N#CC[C@@]1(c2ccc3c(c2)CCCC3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293835 KF Annotated Mild O=C(O)c1cccnc1SC[C@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293890 KF Annotated Anodyne O=C(O)c1cccnc1SC[C@@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293893 KF Annotated Anodyne Cc1nn(C)cc1-c1nn(-c2ccccc2F)cc1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294156 KF Annotated Anodyne Cc1nn(C)cc1-c1nn(-c2ccccc2F)cc1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294160 KF Annotated Anodyne CCCCCCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294204 KF Annotated Mild CCCCCCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294211 KF Annotated Mild N#Cc1ccc([C@@]2(c3cccc(F)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1 ZINC000587294232 KF Annotated Mild N#Cc1ccc([C@]2(c3cccc(F)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1 ZINC000587294240 KF Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CCCCC2OCCO2)(Cc2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294309 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CCCCC2OCCO2)(Cc2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294315 KF Annotated Anodyne Cc1ccc2c(c1)Oc1cccc(NCCN)c1[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294425 KF Annotated Anodyne Cc1ccc2c(c1)Oc1cccc(NCCN)c1[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294430 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(COc4cc(F)ccc4[N+](=O)[O-])o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294512 KF Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(COc4cc(F)ccc4[N+](=O)[O-])o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294513 KF Annotated Bother N#Cc1cc([C@]2(c3cc(F)ccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn(Cc2ccccc2)c1=O ZINC000587294540 KF Annotated Mild N#Cc1cc([C@@]2(c3cc(F)ccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn(Cc2ccccc2)c1=O ZINC000587294544 KF Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCOc4ccc(I)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294649 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCOc4ccc(I)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294652 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C ZINC000587294664 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C ZINC000587294671 KF Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CSc2nncs2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294972 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CSc2nncs2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294977 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CCCN2CCN(c4ccccn4)CC2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587295000 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CCCN2CCN(c4ccccn4)CC2)(c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587295004 KF Annotated Anodyne C[C@]12C=CC(=O)[C@H](CC[C@]3(CNc4c(O)ccc(C(=O)O)c4O)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@@H]1[C@@H]1CC[C@H]2O1 ZINC000587295420 KF Annotated Mild C[C@]12C=CC(=O)[C@H](CC[C@]3(CNc4c(O)ccc(C(=O)O)c4O)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H]1[C@@H]1CC[C@H]2O1 ZINC000587295427 KF Annotated Mild C[C@]12C=CC(=O)[C@H](CC[C@@]3(CNc4c(O)ccc(C(=O)O)c4O)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@@H]1[C@@H]1CC[C@H]2O1 ZINC000587295432 KF Annotated Mild C[C@]12C=CC(=O)[C@H](CC[C@@]3(CNc4c(O)ccc(C(=O)O)c4O)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H]1[C@@H]1CC[C@H]2O1 ZINC000587295437 KF Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(Oc4ccccc4F)=COc4cc(O)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587295541 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(Oc4ccccc4F)=COc4cc(O)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587295778 KF Annotated Anodyne CCn1cc(-c2nn(-c3ccccc3F)cc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1 ZINC000587295865 KF Annotated Anodyne CCn1cc(-c2nn(-c3ccccc3F)cc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1 ZINC000587295867 KF Annotated Anodyne CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587296658 KF Annotated Bother CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587296661 KF Annotated Bother CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587296664 KF Annotated Bother CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587296666 KF Annotated Bother COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2C)[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587296732 KF Annotated Mild COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2C)[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587296734 KF Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](C(=O)N2CCN(Cc4ccccc4)CC2)(c2c[nH]c4ccc([N+](=O)[O-])cc24)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296789 KF Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](C(=O)N2CCN(Cc4ccccc4)CC2)(c2c[nH]c4ccc([N+](=O)[O-])cc24)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296792 KF Annotated Bother O=C(Nc1cccnc1)C(=NNc1cccnc1)[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296857 KF Annotated Mild O=C(Nc1cccnc1)C(=NNc1cccnc1)[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296858 KF Annotated Mild Cc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000587297129 KF Annotated Anodyne Cc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000587297130 KF Annotated Anodyne Cc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000587297131 KF Annotated Anodyne Cc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000587297132 KF Annotated Anodyne COC1=C[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2C)C1=O ZINC000587297145 KF Annotated Mild COC1=C[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2C)C1=O ZINC000587297146 KF Annotated Mild Nc1c([C@@]2(c3ccco3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)oc2ccccc12 ZINC000587297171 KF Annotated Anodyne Nc1c([C@]2(c3ccco3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)oc2ccccc12 ZINC000587297172 KF Annotated Anodyne Nc1c([C@]2(c3ccc4c(c3)OCCO4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)oc2ccccc12 ZINC000587297859 KF Annotated Anodyne Nc1c([C@@]2(c3ccc4c(c3)OCCO4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)oc2ccccc12 ZINC000587297862 KF Annotated Anodyne Nc1c([C@]2(c3ccc4c(c3)OCO4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)oc2ccccc12 ZINC000587298247 KF Annotated Anodyne Nc1c([C@@]2(c3ccc4c(c3)OCO4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)oc2ccccc12 ZINC000587298248 KF Annotated Anodyne Cc1ccc(NN=C(C(=O)Nc2ccccc2)[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c([N+](=O)[O-])c1 ZINC000587298539 KF Annotated Mild Cc1ccc(NN=C(C(=O)Nc2ccccc2)[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c([N+](=O)[O-])c1 ZINC000587298549 KF Annotated Mild Cc1cccc(-n2ncc3c2CCC[C@]32Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1C ZINC000587298618 KF Annotated Anodyne Cc1cccc(-n2ncc3c2CCC[C@@]32Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1C ZINC000587298622 KF Annotated Anodyne Cc1cc([C@]2(CC#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000587298792 KF Annotated Mild Cc1cc([C@@]2(CC#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000587298803 KF Annotated Mild CC[C@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587298988 KF Annotated Bother CC[C@@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587298995 KF Annotated Bother Cc1ccc(C)c(-n2ncc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2C)c1 ZINC000587299196 KF Annotated Anodyne Cc1ccc(C)c(-n2ncc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2C)c1 ZINC000587299199 KF Annotated Anodyne CCCn1c(C)cc([C@@]2(CC#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1C ZINC000587299202 KF Annotated Mild CCCn1c(C)cc([C@]2(CC#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1C ZINC000587299205 KF Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCC[C@@H]2Cc2ccccc2[N+](=O)[O-])[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299227 KF Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCC[C@@H]2Cc2ccccc2[N+](=O)[O-])[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299231 KF Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCC[C@H]2Cc2ccccc2[N+](=O)[O-])[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299233 KF Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCC[C@H]2Cc2ccccc2[N+](=O)[O-])[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299235 KF Annotated Bother COc1cccc(C2=C[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3ccccc3O2)c1N ZINC000587299383 KF Annotated Anodyne COc1cccc(C2=C[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3ccccc3O2)c1N ZINC000587299386 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299491 KF Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299494 KF Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299499 KF Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299505 KF Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2nc4ccccc4[nH]2)(c2cccc([N+](=O)[O-])c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299710 KF Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cc2nc4ccccc4[nH]2)(c2cccc([N+](=O)[O-])c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299711 KF Annotated Bother CCc1ccc([C@@]2(c3ccc(N)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1 ZINC000587299802 KF Annotated Anodyne CCc1ccc([C@]2(c3ccc(N)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1 ZINC000587299803 KF Annotated Anodyne CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)CC1 ZINC000587299804 KF Annotated Bother CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)CC1 ZINC000587299808 KF Annotated Bother CCOC(=O)/C=C\c1cc([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C ZINC000587299821 KF Annotated Anodyne CCOC(=O)/C=C/c1cc([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C ZINC000587299822 KF Annotated Anodyne CCOC(=O)/C=C/c1cc([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C ZINC000587299823 KF Annotated Anodyne CCOC(=O)/C=C\c1cc([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C ZINC000587299824 KF Annotated Anodyne CCc1ccc([C@@]2(c3ccc([N+](=O)[O-])cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1 ZINC000587300364 KF Annotated Bother CCc1ccc([C@]2(c3ccc([N+](=O)[O-])cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)o1 ZINC000587300365 KF Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C=C(N4CCOCC4)Oc4c2ccc2ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587300944 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C=C(N4CCOCC4)Oc4c2ccc2ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587300945 KF Annotated Anodyne C[C@H]1C[C@@H](C)CN([C@@H]2CCCC[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587301123 KF Annotated Anodyne C[C@H]1C[C@@H](C)CN([C@H]2CCCC[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587301125 KF Annotated Anodyne C[C@H]1C[C@@H](C)CN([C@H]2CCCC[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587301126 KF Annotated Anodyne C[C@H]1C[C@@H](C)CN([C@@H]2CCCC[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587301128 KF Annotated Anodyne CCOC1CCN(C(=O)Nc2cccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)CC1 ZINC000587301257 KF Annotated Anodyne CCOC1CCN(C(=O)Nc2cccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)CC1 ZINC000587301259 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CCN2CCOCC2)(c2ccc4ccccc4c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301370 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CCN2CCOCC2)(c2ccc4ccccc4c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301373 KF Annotated Anodyne C[C@H]1CCCN(c2ccc(N)c([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)C1 ZINC000587301552 KF Annotated Anodyne C[C@H]1CCCN(c2ccc(N)c([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)C1 ZINC000587301555 KF Annotated Anodyne C[C@@H]1CCCN(c2ccc(N)c([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)C1 ZINC000587301558 KF Annotated Anodyne C[C@@H]1CCCN(c2ccc(N)c([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)C1 ZINC000587301560 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cccnc2)(c2cc4ccccc4o2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301788 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cccnc2)(c2cc4ccccc4o2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301791 KF Annotated Anodyne C=CN1CCCC[C@H]([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587301906 KF Annotated Anodyne C=CN1CCCC[C@@H]([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587301910 KF Annotated Anodyne C=CN1CCCC[C@H]([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587301915 KF Annotated Anodyne C=CN1CCCC[C@@H]([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587301916 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4nc(C#Cc5ccccc5)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301978 KF Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4nc(C#Cc5ccccc5)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301980 KF Annotated Mild Cc1ccc2c(c1)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@]1(O)CCN(c3ccccc3)C1=N2 ZINC000587302007 KF Annotated Anodyne Cc1ccc2c(c1)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@]1(O)CCN(c3ccccc3)C1=N2 ZINC000587302012 KF Annotated Anodyne CC(=O)c1cc2c(nc1C)Oc1ccccc1[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302275 KF Annotated Anodyne CC(=O)c1cc2c(nc1C)Oc1ccccc1[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302286 KF Annotated Anodyne C=CN1CCCC[C@@H]([C@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587302348 KF Annotated Anodyne C=CN1CCCC[C@H]([C@@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587302354 KF Annotated Anodyne C=CN1CCCC[C@H]([C@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587302357 KF Annotated Anodyne C=CN1CCCC[C@@H]([C@@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587302359 KF Annotated Anodyne Cc1ccc2c(c1)CCCN2[C@H](C)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302445 KF Annotated Anodyne Cc1ccc2c(c1)CCCN2[C@@H](C)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302459 KF Annotated Anodyne Cc1ccc2c(c1)CCCN2[C@@H](C)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302461 KF Annotated Anodyne Cc1ccc2c(c1)CCCN2[C@H](C)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302463 KF Annotated Anodyne CC1CCN(c2ccc(N)c([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)CC1 ZINC000587302843 KF Annotated Anodyne CC1CCN(c2ccc(N)c([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)CC1 ZINC000587302845 KF Annotated Anodyne Cc1nc2oc3ccccc3c(=O)c2cc1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303254 KF Annotated Bother Cc1nc2oc3ccccc3c(=O)c2cc1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303255 KF Annotated Bother C=CCn1c2ccccc2n2nc(C)c([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12 ZINC000587303418 KF Annotated Mild C=CCn1c2ccccc2n2nc(C)c([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12 ZINC000587303420 KF Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccn2)(c2cc4ccccc4o2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303538 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccn2)(c2cc4ccccc4o2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303540 KF Annotated Anodyne Cc1cccnc1[C@@H]1CCC[C@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587303559 KF Annotated Anodyne Cc1cccnc1[C@H]1CCC[C@@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587303563 KF Annotated Anodyne Cc1cccnc1[C@@H]1CCC[C@@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587303567 KF Annotated Anodyne Cc1cccnc1[C@H]1CCC[C@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587303570 KF Annotated Anodyne COc1cc2[nH]cc([C@@]3(c4ccccc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(=O)c2cc1OC ZINC000587303693 KF Annotated Anodyne COc1cc2[nH]cc([C@]3(c4ccccc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(=O)c2cc1OC ZINC000587303695 KF Annotated Anodyne N#CC[C@@]1(c2ccc(N3CCCCC3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303731 KF Annotated Mild N#CC[C@]1(c2ccc(N3CCCCC3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303732 KF Annotated Mild O=Cc1nc2ccccc2cc1[C@]1(c2ccco2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303868 KF Annotated Anodyne O=Cc1nc2ccccc2cc1[C@@]1(c2ccco2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303870 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](C(=O)N2CCc4ccccc42)(c2c[nH]c4ccccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587304209 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](C(=O)N2CCc4ccccc42)(c2c[nH]c4ccccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587304211 KF Annotated Anodyne CCC[C@H]1C(=O)N2CCCc3cccc(c32)[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587304387 KF Annotated Anodyne CCC[C@H]1C(=O)N2CCCc3cccc(c32)[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587304388 KF Annotated Anodyne CCC[C@@H]1C(=O)N2CCCc3cccc(c32)[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587304389 KF Annotated Anodyne CCC[C@@H]1C(=O)N2CCCc3cccc(c32)[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587304391 KF Annotated Anodyne CC(C)(C)OC(=O)N1CC2(C1)OCc1cc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc12 ZINC000587305092 KF Annotated Anodyne CC(C)(C)OC(=O)N1CC2(C1)OCc1cc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc12 ZINC000587305095 KF Annotated Anodyne CCN(CC)CCNc1ccc2ncn3c2c1[C@]1(Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cc(O)ccc1-3 ZINC000587305690 KF Annotated Anodyne CCN(CC)CCNc1ccc2ncn3c2c1[C@@]1(Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cc(O)ccc1-3 ZINC000587305692 KF Annotated Anodyne C[C@@]1(c2ccc(OCc3ccccc3)c3c2OCC(=O)N3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587305883 KF Annotated Anodyne C[C@]1(c2ccc(OCc3ccccc3)c3c2OCC(=O)N3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587305885 KF Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@]3(CC[C@]4(Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@H]32)[C@@H](C)[C@@H]1O ZINC000587306400 KF Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@]3(CC[C@@]4(Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@H]32)[C@@H](C)[C@@H]1O ZINC000587306407 KF Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)CC[C@@H](C)[C@@]3(CC[C@]4(Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@H]32)[C@@H](C)[C@@H]1O ZINC000587306461 KF Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)CC[C@@H](C)[C@@]3(CC[C@@]4(Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@H]32)[C@@H](C)[C@@H]1O ZINC000587306469 KF Annotated Mild CC(C)(C)OC(=O)N1CCC[C@@H]1[C@]1(CCCCC2OCCO2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587307019 KF Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@]1(CCCCC2OCCO2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587307023 KF Annotated Anodyne CCOC(=O)[C@@H]1C[C@@H]2C[C@@]3(CC[C@H]2CN1C(=O)OC(C)(C)C)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587307534 KF Annotated Anodyne CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1C(=O)OC(C)(C)C)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587307542 KF Annotated Anodyne CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1C(=O)OC(C)(C)C)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587307551 KF Annotated Anodyne CCOC(=O)[C@@H]1C[C@@H]2C[C@@]3(CC[C@@H]2CN1C(=O)OC(C)(C)C)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587307563 KF Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000587308806 KF Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000587308807 KF Annotated Mild O=C1CCc2cc([C@@]3(c4ccccc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc2N1 ZINC000587310303 KF Annotated Anodyne O=C1CCc2cc([C@]3(c4ccccc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc2N1 ZINC000587310304 KF Annotated Anodyne O=Cc1cccc([C@@]2(C3CCCC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587311618 KF Annotated Anodyne O=Cc1cccc([C@]2(C3CCCC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587311619 KF Annotated Anodyne CN1c2ccccc2[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccc(Cl)cc2S1(=O)=O ZINC000587312431 KF Annotated Anodyne CN1c2ccccc2[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccc(Cl)cc2S1(=O)=O ZINC000587312432 KF Annotated Anodyne CC[C@@]1(CSc2ccccc2[N+](=O)[O-])Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312524 KF Annotated Bother CC[C@]1(CSc2ccccc2[N+](=O)[O-])Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312533 KF Annotated Bother CCc1cc(=O)oc2cc(C)cc(OC[C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12 ZINC000587312627 KF Annotated Anodyne CCc1cc(=O)oc2cc(C)cc(OC[C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12 ZINC000587312629 KF Annotated Anodyne C[C@]1(C[C@H](c2ccccc2)[C@@H]2C(=O)Oc3ccc(O)cc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312865 KF Annotated Anodyne C[C@]1(C[C@@H](c2ccccc2)[C@@H]2C(=O)Oc3ccc(O)cc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312869 KF Annotated Anodyne C[C@]1(C[C@H](c2ccccc2)[C@H]2C(=O)Oc3ccc(O)cc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312874 KF Annotated Anodyne C[C@]1(C[C@@H](c2ccccc2)[C@H]2C(=O)Oc3ccc(O)cc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312876 KF Annotated Anodyne CCc1c(C#N)c(S)nc2c1[C@]1(CC(C)(C)C2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313033 KF Annotated Mild CCc1c(C#N)c(S)nc2c1[C@@]1(CC(C)(C)C2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313035 KF Annotated Mild Cc1[nH]c(-c2ccco2)nc(=S)c1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313218 KF Annotated Anodyne Cc1[nH]c(-c2ccco2)nc(=S)c1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313233 KF Annotated Anodyne Cc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000587313276 KF Annotated Clean Cc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000587313287 KF Annotated Clean CN(C)C(=O)Sc1ccc2c(c1)CCC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313304 KF Annotated Anodyne CN(C)C(=O)Sc1ccc2c(c1)CCC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313311 KF Annotated Anodyne CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2ccc(O)cc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587313592 KF Annotated Anodyne CSc1ccc2c(c1)CCC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313594 KF Annotated Anodyne CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2ccc(O)cc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587313595 KF Annotated Anodyne CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2ccc(O)cc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587313597 KF Annotated Anodyne CSc1ccc2c(c1)CCC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313598 KF Annotated Anodyne CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2ccc(O)cc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587313602 KF Annotated Anodyne CC1(C)CCC2=C(O1)c1ccccc1[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C2=O ZINC000587313671 KF Annotated Mild CC1(C)CCC2=C(O1)c1ccccc1[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C2=O ZINC000587313674 KF Annotated Mild C[C@]1(C[C@H](c2ccc(O)cc2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314234 KF Annotated Anodyne C[C@]1(C[C@@H](c2ccc(O)cc2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314236 KF Annotated Anodyne C[C@]1(C[C@H](c2ccc(O)cc2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314238 KF Annotated Anodyne C[C@]1(C[C@@H](c2ccc(O)cc2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314240 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCOc4cc5c(cc42)CCCC5)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314398 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCOc4cc5c(cc42)CCCC5)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314401 KF Annotated Anodyne COc1ccc2nc(SC[C@]3(c4ccc(O)c(O)c4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[nH]c2c1 ZINC000587314451 KF Annotated Clean COc1ccc2nc(SC[C@@]3(c4ccc(O)c(O)c4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[nH]c2c1 ZINC000587314454 KF Annotated Clean COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24C[C@]2(CO4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O5)[C@H]13 ZINC000587314683 KF Annotated Mild COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24C[C@@]2(CO4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O5)[C@H]13 ZINC000587314687 KF Annotated Mild Cn1cnnc1SCc1cc(Cl)cc2c(=O)c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)coc12 ZINC000587314743 KF Annotated Anodyne Cn1cnnc1SCc1cc(Cl)cc2c(=O)c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)coc12 ZINC000587314746 KF Annotated Anodyne COc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1CSc1ncccn1 ZINC000587314790 KF Annotated Anodyne COc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1CSc1ncccn1 ZINC000587314794 KF Annotated Anodyne C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@]4(C)Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@@H]3C[C@H]12 ZINC000587315033 KF Annotated Mild C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@]4(C)Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@@H]3C[C@H]12 ZINC000587315035 KF Annotated Mild CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@]3(C[C@@]21C)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587315201 KF Annotated Mild CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@]3(C[C@@]21C)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587315205 KF Annotated Mild CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@]3(C[C@]21C)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587315209 KF Annotated Mild CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@]3(C[C@]21C)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587315213 KF Annotated Mild C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315238 KF Annotated Anodyne C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(O)[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315242 KF Annotated Anodyne C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315245 KF Annotated Anodyne C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(O)[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315249 KF Annotated Anodyne C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315294 KF Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315295 KF Annotated Mild CC(=O)OC[C@@]1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315334 KF Annotated Mild CC(=O)OC[C@@]1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315335 KF Annotated Mild CC(=O)OC[C@]1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315337 KF Annotated Mild CC(=O)OC[C@]1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315338 KF Annotated Mild C[C@]1(C[C@H](c2ccco2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315622 KF Annotated Anodyne C[C@]1(C[C@H](c2ccco2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315625 KF Annotated Anodyne C[C@]1(C[C@@H](c2ccco2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315627 KF Annotated Anodyne C[C@]1(C[C@@H](c2ccco2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315629 KF Annotated Anodyne C[C@@]1(c2ccc(O)c(CSc3ncccn3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315900 KF Annotated Anodyne C[C@]1(c2ccc(O)c(CSc3ncccn3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315901 KF Annotated Anodyne CCCC(=O)N(c1nc(C)c([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1)C1CC1 ZINC000587315944 KF Annotated Anodyne CCCC(=O)N(c1nc(C)c([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1)C1CC1 ZINC000587315947 KF Annotated Anodyne CC(=O)C[C@H](c1ccco1)[C@@H]1C(=O)Oc2ccccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587316005 KF Annotated Anodyne CC(=O)C[C@H](c1ccco1)[C@H]1C(=O)Oc2ccccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587316006 KF Annotated Anodyne CC(=O)C[C@H](c1ccco1)[C@H]1C(=O)Oc2ccccc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587316012 KF Annotated Anodyne CC(=O)C[C@H](c1ccco1)[C@@H]1C(=O)Oc2ccccc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587316014 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H]4Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O ZINC000587316324 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@H]4Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O ZINC000587316327 KF Annotated Anodyne COc1ccc([C@]2(CSc3n[nH]c(C)n3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Br ZINC000587316891 KF Annotated Anodyne COc1ccc([C@@]2(CSc3n[nH]c(C)n3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1Br ZINC000587316894 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC2(C[C@@H]4CCC[C@H](C2)N4Cc2cccs2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317074 KF Annotated Anodyne Cc1nc(Nc2cccnc2)sc1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317204 KF Annotated Anodyne Cc1nc(Nc2cccnc2)sc1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317216 KF Annotated Anodyne N#C[C@H](c1nc2ccccc2s1)[C@]1(CCl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317264 KF Annotated Reactive N#C[C@H](c1nc2ccccc2s1)[C@@]1(CCl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317269 KF Annotated Reactive N#C[C@@H](c1nc2ccccc2s1)[C@@]1(CCl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317273 KF Annotated Reactive N#C[C@@H](c1nc2ccccc2s1)[C@]1(CCl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317280 KF Annotated Reactive CCOC(=O)C1=C[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(OC[C@@H](O)COc3cccc4oc(C(=O)OCC)cc(=O)c34)cccc2O1 ZINC000587317309 KF Annotated Anodyne CCOC(=O)C1=C[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(OC[C@@H](O)COc3cccc4oc(C(=O)OCC)cc(=O)c34)cccc2O1 ZINC000587317316 KF Annotated Anodyne CCOC(=O)C1=C[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(OC[C@H](O)COc3cccc4oc(C(=O)OCC)cc(=O)c34)cccc2O1 ZINC000587317320 KF Annotated Anodyne CCOC(=O)C1=C[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(OC[C@H](O)COc3cccc4oc(C(=O)OCC)cc(=O)c34)cccc2O1 ZINC000587317323 KF Annotated Anodyne Cc1ccc2c(c1C)OCCC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317419 KF Annotated Anodyne Cc1ccc2c(c1C)OCCC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317420 KF Annotated Anodyne CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2([C@@]2(CO)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)O1 ZINC000587317433 KF Annotated Mild CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2([C@@]2(CO)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)O1 ZINC000587317440 KF Annotated Mild CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2([C@]2(CO)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)O1 ZINC000587317443 KF Annotated Mild CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2([C@]2(CO)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)O1 ZINC000587317445 KF Annotated Mild Cc1nn(C)c(C)c1[C@]1(c2c(N)sc3c2CCCC3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317638 KF Annotated Anodyne Cc1nn(C)c(C)c1[C@@]1(c2c(N)sc3c2CCCC3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317643 KF Annotated Anodyne N#Cc1ccc([C@@]2(c3c(N)sc4c3CCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1 ZINC000587317806 KF Annotated Mild N#Cc1ccc([C@]2(c3c(N)sc4c3CCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1 ZINC000587317813 KF Annotated Mild COc1ccc([C@]2(c3c(N)sc4c3CCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C#N)c1 ZINC000587317907 KF Annotated Mild COc1ccc([C@@]2(c3c(N)sc4c3CCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C#N)c1 ZINC000587317912 KF Annotated Mild N#CC[C@@]1(c2sccc2-n2cccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318045 KF Annotated Mild N#CC[C@]1(c2sccc2-n2cccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318048 KF Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4nc(-c5cccnc5)sc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318196 KF Annotated Anodyne C=C1CC([C@@]2(CCCCC3OCCO3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587318199 KF Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4nc(-c5cccnc5)sc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318200 KF Annotated Anodyne C=C1CC([C@]2(CCCCC3OCCO3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587318203 KF Annotated Mild CSc1scc2c1[C@]1(CCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318301 KF Annotated Anodyne CSc1scc2c1[C@@]1(CCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318307 KF Annotated Anodyne Cc1nc(-c2ccc(C)n2C)sc1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318546 KF Annotated Anodyne Cc1nc(-c2ccc(C)n2C)sc1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318549 KF Annotated Anodyne N#CSC[C@@]1(c2sccc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318655 KF Annotated Reactive C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318661 KF Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318662 KF Annotated Mild C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318665 KF Annotated Mild C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318668 KF Annotated Mild N#CSC[C@]1(c2sccc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318861 KF Annotated Reactive Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1nccs1 ZINC000587319026 KF Annotated Reactive Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1nccs1 ZINC000587319028 KF Annotated Reactive Cc1cc(C)c2c(N)c([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc2n1 ZINC000587319268 KF Annotated Anodyne Cc1cc(C)c2c(N)c([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc2n1 ZINC000587319272 KF Annotated Anodyne C[C@]1(C[C@H](c2ccccc2)[C@H]2C(=O)Oc3c(O)cccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319421 KF Annotated Anodyne C[C@]1(C[C@@H](c2ccccc2)[C@H]2C(=O)Oc3c(O)cccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319428 KF Annotated Anodyne C[C@]1(C[C@@H](c2ccccc2)[C@@H]2C(=O)Oc3c(O)cccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319431 KF Annotated Anodyne C[C@]1(C[C@H](c2ccccc2)[C@@H]2C(=O)Oc3c(O)cccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319434 KF Annotated Anodyne C[C@]1(C[C@H](c2ccccc2)[C@@H]2C(=O)Oc3cc(O)ccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319605 KF Annotated Anodyne C[C@]1(C[C@@H](c2ccccc2)[C@@H]2C(=O)Oc3cc(O)ccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319608 KF Annotated Anodyne C[C@]1(CSc2nc3ccc([N+](=O)[O-])cc3s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319756 KF Annotated Bother C[C@@]1(CSc2nc3ccc([N+](=O)[O-])cc3s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319757 KF Annotated Bother Cc1ccc([C@@]2(c3c(N)sc4c3CCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1 ZINC000587319828 KF Annotated Anodyne Cc1ccc([C@]2(c3c(N)sc4c3CCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1 ZINC000587319834 KF Annotated Anodyne C[C@]1(C[C@H](c2ccccc2)[C@H]2C(=O)Oc3cc(O)ccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319944 KF Annotated Anodyne C[C@]1(C[C@@H](c2ccccc2)[C@H]2C(=O)Oc3cc(O)ccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319949 KF Annotated Anodyne CN(C)/C=C/[C@]1(c2sccc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320024 KF Annotated Anodyne CN(C)/C=C\[C@@]1(c2sccc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320027 KF Annotated Anodyne CN(C)/C=C/[C@@]1(c2sccc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320030 KF Annotated Anodyne CN(C)/C=C\[C@]1(c2sccc2Br)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320036 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccn2-c2nccc(-c4cccs4)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320058 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cccn2-c2nccc(-c4cccs4)n2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320067 KF Annotated Anodyne C[C@]12CC[C@H]3[C@@H](C=C[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320193 KF Annotated Anodyne C[C@]12CC[C@H]3[C@@H](C=C[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320196 KF Annotated Anodyne COc1cccc([C@@]2(c3c(N)sc4c3CCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587320451 KF Annotated Anodyne COc1cccc([C@]2(c3c(N)sc4c3CCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587320454 KF Annotated Anodyne CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320726 KF Annotated Anodyne CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320729 KF Annotated Anodyne Cc1ccc(C)c([C@]2(c3cccc(S(C)(=O)=O)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587320879 KF Annotated Anodyne Cc1ccc(C)c([C@@]2(c3cccc(S(C)(=O)=O)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587320885 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CSc2nnc(S)s2)(c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587321119 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CSc2nnc(S)s2)(c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587321122 KF Annotated Anodyne CCOc1ccc2nc(NC(=O)C[C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc2c1 ZINC000587321124 KF Annotated Anodyne CCOc1ccc2nc(NC(=O)C[C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc2c1 ZINC000587321127 KF Annotated Anodyne CCOC(=O)/C=C1/SCC(=O)N1Cc1cc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCC ZINC000587321128 KF Annotated Anodyne CCOC(=O)/C=C1/SCC(=O)N1Cc1cc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCC ZINC000587321129 KF Annotated Anodyne CCOC(=O)/C=C1\SCC(=O)N1Cc1cc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCC ZINC000587321130 KF Annotated Anodyne CCOC(=O)/C=C1\SCC(=O)N1Cc1cc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCC ZINC000587321131 KF Annotated Anodyne Cc1nc2sc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(N)c2c(C)c1C ZINC000587321142 KF Annotated Anodyne Cc1nc2sc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(N)c2c(C)c1C ZINC000587321143 KF Annotated Anodyne Cc1nc(C)c2c(C)c([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc2n1 ZINC000587321249 KF Annotated Anodyne Cc1nc(C)c2c(C)c([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc2n1 ZINC000587321257 KF Annotated Anodyne CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2c(O)cccc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587321487 KF Annotated Anodyne CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2c(O)cccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587321488 KF Annotated Anodyne CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2c(O)cccc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587321489 KF Annotated Anodyne CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2c(O)cccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587321490 KF Annotated Anodyne CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2cc(O)ccc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587321491 KF Annotated Anodyne CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2cc(O)ccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587321493 KF Annotated Anodyne CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2cc(O)ccc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587321495 KF Annotated Anodyne CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2cc(O)ccc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587321497 KF Annotated Anodyne CCC[C@@]1(c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587321601 KF Annotated Anodyne CCC[C@]1(c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587321607 KF Annotated Anodyne O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1 ZINC000587322003 KF Annotated Anodyne O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@H](C(=O)OC(c3ccccc3)c3ccccc3)[C@]3(CS[C@H]12)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587322006 KF Annotated Anodyne O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@H](C(=O)OC(c3ccccc3)c3ccccc3)[C@@]3(CS[C@H]12)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587322007 KF Annotated Anodyne O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1 ZINC000587322009 KF Annotated Anodyne N#CC[C@]1(c2cc3ccccc3s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322388 KF Annotated Mild N#CC[C@@]1(c2cc3ccccc3s2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322405 KF Annotated Mild C[C@@]1(c2ccc(O)c(CSC3=NCCS3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322509 KF Annotated Anodyne C[C@]1(c2ccc(O)c(CSC3=NCCS3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322512 KF Annotated Anodyne Cc1ccc([C@]2(c3cccc(S(C)(=O)=O)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)c1 ZINC000587322886 KF Annotated Anodyne Cc1ccc([C@@]2(c3cccc(S(C)(=O)=O)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)c1 ZINC000587322891 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCc4sc5ccccc5c42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587323332 KF Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCc4sc5ccccc5c42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587323341 KF Annotated Anodyne C[C@@]1(c2ccc(NC3=NCCCS3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587323812 KF Annotated Anodyne C[C@]1(c2ccc(NC3=NCCCS3)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587323813 KF Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)[C@@H](Br)C(=O)C(=O)[C@@H]2Br)[C@@H]1c1ccc(F)cc1 ZINC000587324078 KF Annotated Reactive O=C1C(=O)[C@H](Br)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)[C@H]1Br ZINC000587324080 KF Annotated Reactive O=C1C(=O)[C@H](Br)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(=O)[C@@H]1Br ZINC000587324081 KF Annotated Reactive O=C1C(=O)[C@H](Br)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)[C@@H]1Br ZINC000587324082 KF Annotated Reactive COc1cccc2c1[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587330951 KF Annotated Anodyne COc1cccc2c1[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587330955 KF Annotated Anodyne COc1cccc2c1[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587330958 KF Annotated Anodyne COc1cccc2c1[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587330959 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587336503 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587336508 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587336515 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587336519 KF Annotated Anodyne Cn1c(=O)n(C)c(=O)n(C[C@]2(c3ccc4c(c3)CCC4)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1=O ZINC000587340361 KF Annotated Anodyne Cn1c(=O)n(C)c(=O)n(C[C@@]2(c3ccc4c(c3)CCC4)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1=O ZINC000587340364 KF Annotated Anodyne Cn1c(=O)n(C)c(=O)n(C[C@@]2(c3ccc4c(c3)CCC4)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1=O ZINC000587340365 KF Annotated Anodyne Cn1c(=O)n(C)c(=O)n(C[C@]2(c3ccc4c(c3)CCC4)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1=O ZINC000587340366 KF Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)N(CN3CCN(CCO)CC3)c3ccccc32)[C@@H]1c1ccc(F)cc1 ZINC000587347244 KF Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)N(CN3CCN(CCO)CC3)c3ccccc32)[C@H]1c1ccc(F)cc1 ZINC000587347249 KF Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)N(CN3CCN(CCO)CC3)c3ccccc32)[C@@H]1c1ccc(F)cc1 ZINC000587347260 KF Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)N(CN3CCN(CCO)CC3)c3ccccc32)[C@H]1c1ccc(F)cc1 ZINC000587347262 KF Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c32)[C@@H]1c1ccc(F)cc1 ZINC000587354369 KF Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c32)[C@@H]1c1ccc(F)cc1 ZINC000587354381 KF Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c32)[C@@H]1c1ccc(F)cc1 ZINC000587354386 KF Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c32)[C@H]1c1ccc(F)cc1 ZINC000587354391 KF Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c32)[C@@H]1c1ccc(F)cc1 ZINC000587354398 KF Annotated Clean O=C1c2ccc(O)cc2O[C@@]2(C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c32)[C@H]1c1ccc(F)cc1 ZINC000587354401 KF Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c32)[C@H]1c1ccc(F)cc1 ZINC000587354408 KF Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c32)[C@H]1c1ccc(F)cc1 ZINC000587354414 KF Annotated Clean Cc1cc(O)c2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1C2=O ZINC000587357289 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1C2=O ZINC000587357292 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1C2=O ZINC000587357294 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1C2=O ZINC000587357298 KF Annotated Anodyne C[C@@H]1O[C@@H](OC2=C(c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c3[C@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000587359431 KF Annotated Clean C[C@@H]1O[C@@H](OC2=C(c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c3[C@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000587359448 KF Annotated Clean C[C@@H]1O[C@@H](OC2=C(c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000587359453 KF Annotated Clean C[C@@H]1O[C@@H](OC2=C(c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000587359462 KF Annotated Clean COc1c2c(cc3occc13)OC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587361017 KF Annotated Anodyne COc1c2c(cc3occc13)OC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587361020 KF Annotated Anodyne COc1c2c(cc3occc13)OC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587361022 KF Annotated Anodyne COc1c2c(cc3occc13)OC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587361025 KF Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587361148 KF Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587361150 KF Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587361153 KF Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587361157 KF Annotated Anodyne CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C ZINC000587368266 KF Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](c2cnc3nc(O)nc(O)c3c2)C[C@@H](C)[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O ZINC000587369355 KF Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](c2cnc3nc(O)nc(O)c3c2)C[C@@H](C)[C@@H](O[C@@H]2CC[C@@H](N(C)C)[C@@H](C)O2)C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O ZINC000587369356 KF Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](c2cnc3nc(O)nc(O)c3c2)C[C@@H](C)[C@@H](O[C@@H]2CC[C@@H](N(C)C)[C@H](C)O2)C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O ZINC000587369357 KF Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](c2cnc3nc(O)nc(O)c3c2)C[C@@H](C)[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O ZINC000587369358 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](c2cnc3nc(O)nc(O)c3c2)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C ZINC000587369483 KF Annotated Mild O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)[C@@H]1c1ccc(F)cc1 ZINC000587369606 KF Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)[C@H]1c1ccc(F)cc1 ZINC000587369607 KF Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)[C@H]1c1ccc(F)cc1 ZINC000587369608 KF Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)[C@@H]1c1ccc(F)cc1 ZINC000587369609 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1[C@@]31CC(=O)c3cc(C)cc(N)c3O1)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@H]1O ZINC000587387322 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1[C@@]31CC(=O)c3cc(C)cc(N)c3O1)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@H]1O ZINC000587387323 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1[C@@]31CC(=O)c3cc(C)cc(N)c3O1)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@@H]1O ZINC000587387324 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1[C@@]31CC(=O)c3cc(C)cc(N)c3O1)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000587387325 KF Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc1)O2 ZINC000587387815 KF Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc1)O2 ZINC000587387836 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@]1([C@@]2(C)CO2)CC(=O)c2cc(C)cc(N)c2O1)[C@@H](C)O ZINC000587388139 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@]1([C@@]2(C)CO2)CC(=O)c2cc(C)cc(N)c2O1)[C@@H](C)O ZINC000587388140 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)[C@]1(CC(=O)c2cc(C)cc(N)c2O1)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@H]1O ZINC000587388228 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)[C@]1(CC(=O)c2cc(C)cc(N)c2O1)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@H]1O ZINC000587388229 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)[C@]1(CC(=O)c2cc(C)cc(N)c2O1)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@@H]1O ZINC000587388230 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)[C@]1(CC(=O)c2cc(C)cc(N)c2O1)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000587388231 KF Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@]1(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C1)C(=O)c1ccccc1C4=O)O2 ZINC000587388622 KF Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@]1(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C1)C(=O)c1ccccc1C4=O)O2 ZINC000587388624 KF Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@]1(CC(=O)c2cc(C)cc(N)c2O1)c1ccccc1C3=O ZINC000587389946 KF Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@@]1(CC(=O)c2cc(C)cc(N)c2O1)c1ccccc1C3=O ZINC000587389956 KF Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@@]31CC(=O)c2cc(C)cc(N)c2O1 ZINC000587390984 KF Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@]31CC(=O)c2cc(C)cc(N)c2O1 ZINC000587390985 KF Annotated Anodyne CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@]3(CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O)CC(=O)c1cc(C)cc(N)c1O3 ZINC000587395971 KF Annotated Anodyne CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@]3(CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O)CC(=O)c1cc(C)cc(N)c1O3 ZINC000587395972 KF Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@H](CC(=O)O)NC(=O)[C@H]2[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]21 ZINC000587399927 KF Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@H](CC(=O)O)NC(=O)[C@H]2[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]21 ZINC000587399931 KF Annotated Anodyne COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)[C@@]32CC(=O)c3cc(C)cc(N)c3O2)ccc1O ZINC000587406733 KF Annotated Anodyne COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)[C@]32CC(=O)c3cc(C)cc(N)c3O2)ccc1O ZINC000587406734 KF Annotated Anodyne CCOC(=O)N1CCN(C[C@@]2(c3ccc(S(C)(=O)=O)cc3)CC(=O)c3cc(C)cc(N)c3O2)CC1 ZINC000587407673 KF Annotated Anodyne CCOC(=O)N1CCN(C[C@]2(c3ccc(S(C)(=O)=O)cc3)CC(=O)c3cc(C)cc(N)c3O2)CC1 ZINC000587407674 KF Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O[C@@H](O)[C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O)O2 ZINC000587408415 KF Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O[C@H](O)[C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O)O2 ZINC000587408427 KF Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O[C@@H](O)[C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O)O2 ZINC000587408430 KF Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O[C@H](O)[C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O)O2 ZINC000587408434 KF Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2c1c([C@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)CC(=O)c3cc(C)cc(N)c3O1)cn2COP(=O)(O)O ZINC000587410128 KF Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2c1c([C@@]1(C(=O)N3CCN(C(=O)c4ccccc4)CC3)CC(=O)c3cc(C)cc(N)c3O1)cn2COP(=O)(O)O ZINC000587410131 KF Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(S(C)(=O)=O)c(C3=CCON3)c1C)(c1cnn(C)c1O)O2 ZINC000587410730 KF Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(S(C)(=O)=O)c(C3=CCON3)c1C)(c1cnn(C)c1O)O2 ZINC000587410731 KF Annotated Anodyne COc1cc2c3c(c1)O[C@@](C)([C@]1(O)Cc4c(O)c5c(c(O)c4[C@@H](O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C1)C(=O)c1ccccc1C5=O)[C@@H](C2)C3=O ZINC000587427007 KF Annotated Clean COc1cc2c3c(c1)O[C@](C)([C@]1(O)Cc4c(O)c5c(c(O)c4[C@@H](O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C1)C(=O)c1ccccc1C5=O)[C@@H](C2)C3=O ZINC000587427019 KF Annotated Clean CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@]1([C@@]2(C)CO2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3)[C@@H](C)O ZINC000587428586 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@]1([C@@]2(C)CO2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3)[C@@H](C)O ZINC000587428587 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)[C@]1(Oc2cc(OC)cc4c2C(=O)[C@H]1C4)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@@H]1O ZINC000587428600 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)[C@]1(Oc2cc(OC)cc4c2C(=O)[C@H]1C4)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@H]1O ZINC000587428601 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)[C@]1(Oc2cc(OC)cc4c2C(=O)[C@H]1C4)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@H]1O ZINC000587428602 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)[C@]1(Oc2cc(OC)cc4c2C(=O)[C@H]1C4)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000587428603 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1[C@@]31Oc3cc(OC)cc4c3C(=O)[C@H]1C4)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@H]1O ZINC000587428874 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1[C@@]31Oc3cc(OC)cc4c3C(=O)[C@H]1C4)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000587428875 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1[C@@]31Oc3cc(OC)cc4c3C(=O)[C@H]1C4)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@H]1O ZINC000587428876 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1[C@@]31Oc3cc(OC)cc4c3C(=O)[C@H]1C4)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@@H]1O ZINC000587428877 KF Annotated Anodyne COc1cc2c3c(c1)O[C@@](CO)([C@@]1(O)CC[C@H]4[C@@H]5CCC6=CC(NOCC(=O)O)=CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]41C)[C@@H](C2)C3=O ZINC000587432906 KF Annotated Anodyne COc1cc2c3c(c1)O[C@](CO)([C@@]1(O)CC[C@H]4[C@@H]5CCC6=CC(NOCC(=O)O)=CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]41C)[C@@H](C2)C3=O ZINC000587432913 KF Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4ccccc4N(Cc4ccccc4)C(=O)[C@H]1C(=O)NCC(=O)O)[C@@H](C2)C3=O ZINC000587436111 KF Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4ccccc4N(Cc4ccccc4)C(=O)[C@@H]1C(=O)NCC(=O)O)[C@@H](C2)C3=O ZINC000587436115 KF Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4ccccc4N(Cc4ccccc4)C(=O)[C@@H]1C(=O)NCC(=O)O)[C@@H](C2)C3=O ZINC000587436116 KF Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4ccccc4N(Cc4ccccc4)C(=O)[C@H]1C(=O)NCC(=O)O)[C@@H](C2)C3=O ZINC000587436118 KF Annotated Anodyne CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@]3(CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O)Oc1cc(OC)cc2c1C(=O)[C@H]3C2 ZINC000587436825 KF Annotated Anodyne CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@]3(CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O)Oc1cc(OC)cc2c1C(=O)[C@H]3C2 ZINC000587436830 KF Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 ZINC000587438982 KF Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 ZINC000587438990 KF Annotated Anodyne COc1cc2c3c(c1)O[C@@]1([C@H](CC(=O)O)NC(=O)[C@H]4[C@H](NC(=O)OCC5c6ccccc6-c6ccccc65)CN[C@@H]41)[C@@H](C2)C3=O ZINC000587442456 KF Annotated Anodyne COc1cc2c3c(c1)O[C@]1([C@H](CC(=O)O)NC(=O)[C@H]4[C@H](NC(=O)OCC5c6ccccc6-c6ccccc65)CN[C@@H]41)[C@@H](C2)C3=O ZINC000587442457 KF Annotated Anodyne COc1cc2c3c(c1)O[C@@](CBr)(c1ccc(S(=O)(=O)N4CCOCC4)cc1)[C@@H](C2)C3=O ZINC000587448328 KF Annotated Reactive COc1cc2c3c(c1)O[C@](CBr)(c1ccc(S(=O)(=O)N4CCOCC4)cc1)[C@@H](C2)C3=O ZINC000587448330 KF Annotated Reactive COc1cc2c3c(c1)O[C@@](CBr)(c1cccc(S(=O)(=O)N4CCOCC4)c1)[C@@H](C2)C3=O ZINC000587448383 KF Annotated Reactive COc1cc2c3c(c1)O[C@](CBr)(c1cccc(S(=O)(=O)N4CCOCC4)c1)[C@@H](C2)C3=O ZINC000587448385 KF Annotated Reactive COc1cc2c3c(c1)O[C@](C(=O)N1CCN(C(=O)c4ccccc4)CC1)(c1cn(COP(=O)(O)O)c4c(-n5cnc(C)n5)ncc(OC)c14)[C@@H](C2)C3=O ZINC000587448901 KF Annotated Anodyne COc1cc2c3c(c1)O[C@@](C(=O)N1CCN(C(=O)c4ccccc4)CC1)(c1cn(COP(=O)(O)O)c4c(-n5cnc(C)n5)ncc(OC)c14)[C@@H](C2)C3=O ZINC000587448902 KF Annotated Anodyne COc1cc2c3c(c1)O[C@]1([C@@H]4C=C([C@H]5Oc6cc(O)cc(O)c6C(=O)[C@@H]5O)[C@H]5[C@H](CO[C@]51O)[C@H]4c1ccc(O)c(OC)c1)[C@@H](C2)C3=O ZINC000587448952 KF Annotated Anodyne COc1cc2c3c(c1)O[C@@]1([C@@H]4C=C([C@H]5Oc6cc(O)cc(O)c6C(=O)[C@@H]5O)[C@H]5[C@H](CO[C@]51O)[C@H]4c1ccc(O)c(OC)c1)[C@@H](C2)C3=O ZINC000587448953 KF Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4ccccc4S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ncc(C)s1)[C@@H](C2)C3=O ZINC000587449109 KF Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4ccccc4S(=O)(=O)N(C)[C@H]1C(=O)Nc1ncc(C)s1)[C@@H](C2)C3=O ZINC000587449111 KF Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4ccccc4S(=O)(=O)N(C)[C@H]1C(=O)Nc1ncc(C)s1)[C@@H](C2)C3=O ZINC000587449112 KF Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4ccccc4S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ncc(C)s1)[C@@H](C2)C3=O ZINC000587449113 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)C(C(=O)NCc2ccc(F)cc2F)=CN2C[C@@H]3OCC[C@@H](C)N3C(=O)[C@@H]21 ZINC000587465475 KF Annotated Mild CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C(C(=O)NCc2ccc(F)cc2F)=CN2C[C@@H]3OCC[C@@H](C)N3C(=O)[C@@H]21 ZINC000587465478 KF Annotated Mild CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)C(C(=O)NCc2ccc(F)cc2F)=CN2C[C@@H]3OCC[C@@H](C)N3C(=O)[C@H]21 ZINC000587465480 KF Annotated Mild CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C(C(=O)NCc2ccc(F)cc2F)=CN2C[C@@H]3OCC[C@@H](C)N3C(=O)[C@H]21 ZINC000587465481 KF Annotated Mild CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(C)C(C(C)(C)NC(=O)c2nnc(C)o2)=N[C@H]1C(=O)NCc1ccc(F)cc1 ZINC000587465883 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(C)C(C(C)(C)NC(=O)c2nnc(C)o2)=N[C@H]1C(=O)NCc1ccc(F)cc1 ZINC000587465884 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(C)C(C(C)(C)NC(=O)c2nnc(C)o2)=N[C@@H]1C(=O)NCc1ccc(F)cc1 ZINC000587465885 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(C)C(C(C)(C)NC(=O)c2nnc(C)o2)=N[C@@H]1C(=O)NCc1ccc(F)cc1 ZINC000587465886 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H]2C(=O)N3[C@H](CN2C=C1C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C ZINC000587467924 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@@H]2C(=O)N3[C@H](CN2C=C1C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C ZINC000587467925 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@@H]2C(=O)N3[C@H](CN2C=C1C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C ZINC000587467928 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@H]2C(=O)N3[C@H](CN2C=C1C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C ZINC000587467931 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1)([C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O)CC2=O ZINC000587469471 KF Annotated Clean CCCc1c(O)ccc2c1O[C@](C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1)([C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O)CC2=O ZINC000587469472 KF Annotated Clean CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2[C@H]([C@H](C)O)C(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587472082 KF Annotated Bother CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2[C@H]([C@H](C)O)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587472083 KF Annotated Bother CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2[C@H]([C@@H](C)O)C(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587472084 KF Annotated Bother CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587472085 KF Annotated Bother CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2[C@H]([C@@H](C)O)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587472086 KF Annotated Bother CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587472087 KF Annotated Bother CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587472088 KF Annotated Bother CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587472089 KF Annotated Bother CCCc1c(O)ccc2c1O[C@](Cn1nnc(C(=O)OC)c1C(=O)OC)(c1ccc3c(c1)OCO3)CC2=O ZINC000587476326 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](Cn1nnc(C(=O)OC)c1C(=O)OC)(c1ccc3c(c1)OCO3)CC2=O ZINC000587476335 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(O)cc(C)cc2C(=O)c2cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c21 ZINC000587481129 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2c(O)cc(C)cc2C(=O)c2cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c21 ZINC000587481132 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 ZINC000587481441 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 ZINC000587481454 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2nc(C(=O)O)cc(C(=O)O)c2-c2[nH]c(C(=O)O)cc21 ZINC000587483902 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2nc(C(=O)O)cc(C(=O)O)c2-c2[nH]c(C(=O)O)cc21 ZINC000587483904 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCNC(=O)[C@H]3CC(=O)OCC)nc3ccc(C)cn3c1=O)CC2=O ZINC000587484383 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1c(N3CCNC(=O)[C@H]3CC(=O)OCC)nc3ccc(C)cn3c1=O)CC2=O ZINC000587484387 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCNC(=O)[C@@H]3CC(=O)OCC)nc3ccc(C)cn3c1=O)CC2=O ZINC000587484388 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1c(N3CCNC(=O)[C@@H]3CC(=O)OCC)nc3ccc(C)cn3c1=O)CC2=O ZINC000587484390 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587485137 KF Annotated Clean CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587485145 KF Annotated Clean CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCNC(=O)[C@H]3CC(=O)OCC)nc3c(C)cccn3c1=O)CC2=O ZINC000587485215 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1c(N3CCNC(=O)[C@H]3CC(=O)OCC)nc3c(C)cccn3c1=O)CC2=O ZINC000587485218 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCNC(=O)[C@@H]3CC(=O)OCC)nc3c(C)cccn3c1=O)CC2=O ZINC000587485220 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1c(N3CCNC(=O)[C@@H]3CC(=O)OCC)nc3c(C)cccn3c1=O)CC2=O ZINC000587485222 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc(C)cc(O)c2C(=O)c2c(O)cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc21 ZINC000587485855 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cc(C)cc(O)c2C(=O)c2c(O)cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc21 ZINC000587485858 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2cc(C(=O)O)[nH]c2-c2c(C(=O)O)cc(C(=O)O)nc21 ZINC000587486750 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2cc(C(=O)O)[nH]c2-c2c(C(=O)O)cc(C(=O)O)nc21 ZINC000587486753 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=C(c2cc(O)c(OC)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587488384 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=C(c2cc(O)c(OC)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587488388 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1cc(C)on1 ZINC000587490486 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1cc(C)on1 ZINC000587490490 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1cc(C)on1 ZINC000587490491 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1cc(C)on1 ZINC000587490493 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(c2ccc(O)cc2)=COc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587490892 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(c2ccc(O)cc2)=COc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587490894 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccc(O)cn1 ZINC000587493010 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccc(O)cn1 ZINC000587493012 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccc(O)cn1 ZINC000587493015 KF Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccc(O)cn1 ZINC000587493017 KF Annotated Anodyne CN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)N ZINC000587503184 KF Annotated Anodyne CN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)N ZINC000587503192 KF Annotated Anodyne CN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)N ZINC000587503195 KF Annotated Anodyne CN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)N ZINC000587503200 KF Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C(=O)N2C)o1 ZINC000587503239 KF Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C(=O)N2C)o1 ZINC000587503252 KF Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@@H](C(=O)NCc3ccc(F)cc3)[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C(=O)N2C)o1 ZINC000587503258 KF Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@@H](C(=O)NCc3ccc(F)cc3)[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C(=O)N2C)o1 ZINC000587503262 KF Annotated Anodyne C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@]4(CC(=O)c5ccc6c(c5O4)CCCC6)C(=O)[C@H]3C(=O)N21 ZINC000587505293 KF Annotated Anodyne C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@@]4(CC(=O)c5ccc6c(c5O4)CCCC6)C(=O)[C@@H]3C(=O)N21 ZINC000587505295 KF Annotated Anodyne C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@]4(CC(=O)c5ccc6c(c5O4)CCCC6)C(=O)[C@@H]3C(=O)N21 ZINC000587505299 KF Annotated Anodyne C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@@]4(CC(=O)c5ccc6c(c5O4)CCCC6)C(=O)[C@H]3C(=O)N21 ZINC000587505306 KF Annotated Anodyne C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)[C@]4(CC(=O)c5ccc6c(c5O4)CCCC6)[C@H]3C(=O)N21 ZINC000587508431 KF Annotated Mild C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)[C@@]4(CC(=O)c5ccc6c(c5O4)CCCC6)[C@H]3C(=O)N21 ZINC000587508437 KF Annotated Mild C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)[C@]4(CC(=O)c5ccc6c(c5O4)CCCC6)[C@@H]3C(=O)N21 ZINC000587508443 KF Annotated Mild C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)[C@@]4(CC(=O)c5ccc6c(c5O4)CCCC6)[C@@H]3C(=O)N21 ZINC000587508451 KF Annotated Mild COc1cccc2c1[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587509565 KF Annotated Anodyne COc1cccc2c1[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587509606 KF Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)[C@]1(C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587511286 KF Annotated Clean C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)[C@@]1(C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587511295 KF Annotated Clean C[C@@H](O)[C@H]1C(=O)N2[C@@H]1C[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587511386 KF Annotated Bother C[C@@H](O)[C@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@H]12 ZINC000587511390 KF Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@@H]1C[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587511394 KF Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@H]12 ZINC000587511398 KF Annotated Bother C[C@@H](O)[C@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@H]12 ZINC000587511401 KF Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@@H]1C[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587511405 KF Annotated Bother C[C@@H](O)[C@H]1C(=O)N2[C@@H]1C[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587511408 KF Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@H]12 ZINC000587511411 KF Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@]1(CO)CC(=O)c2ccc4c(c2O1)CCCC4)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587511676 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)CC(=O)c2ccc4c(c2O1)CCCC4)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587511680 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@]21CC(=O)c2ccc4c(c2O1)CCCC4)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587512418 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21CC(=O)c2ccc4c(c2O1)CCCC4)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587512424 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587522918 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587522966 KF Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587522969 KF Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587522970 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587523252 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587523264 KF Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587523267 KF Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587523270 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587523758 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587523760 KF Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587523764 KF Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587523766 KF Annotated Anodyne O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587529486 KF Annotated Anodyne O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587529491 KF Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587529578 KF Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587529595 KF Annotated Anodyne COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)c3c(O)cc(O)cc3O2)cc1O ZINC000587529948 KF Annotated Anodyne COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)c3c(O)cc(O)cc3O2)cc1O ZINC000587529960 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587530313 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587530316 KF Annotated Anodyne C[C@@H]1O[C@@H](OC2=C(c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c3[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)[C@H](O)[C@H](O)[C@H]1O ZINC000587530749 KF Annotated Clean C[C@@H]1O[C@@H](OC2=C(c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)[C@H](O)[C@H](O)[C@H]1O ZINC000587530761 KF Annotated Clean Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587530789 KF Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587530790 KF Annotated Anodyne O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(c1ccc(O)cc1)=COc1c2ccc(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587532122 KF Annotated Anodyne O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(c1ccc(O)cc1)=COc1c2ccc(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587532123 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1C2=O ZINC000587532141 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1C2=O ZINC000587532142 KF Annotated Anodyne Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)no1 ZINC000587533313 KF Annotated Anodyne Cc1cc(NC(=O)[C@H]2N(C)S(=O)(=O)c3ccccc3[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)no1 ZINC000587533336 KF Annotated Anodyne Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)no1 ZINC000587533339 KF Annotated Anodyne Cc1cc(NC(=O)[C@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)no1 ZINC000587533340 KF Annotated Anodyne C[C@@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)[C@H](O)[C@H](O)[C@H]1O ZINC000587534330 KF Annotated Clean C[C@@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)[C@H](O)[C@H](O)[C@H]1O ZINC000587534332 KF Annotated Clean C[C@]12C=CC(=O)[C@@H](Cc3cc4c(O)nc(O)nc4nc3CNc3c(O)ccc(C(=O)O)c3O)[C@H]1[C@@H]1CC[C@H]2O1 ZINC000587555318 KF Annotated Mild C[C@]12C=CC(=O)[C@H](Cc3cc4c(O)nc(O)nc4nc3CNc3c(O)ccc(C(=O)O)c3O)[C@@H]1[C@@H]1CC[C@H]2O1 ZINC000587555328 KF Annotated Mild C[C@]12C=CC(=O)[C@H](Cc3cc4c(O)nc(O)nc4nc3CNc3c(O)ccc(C(=O)O)c3O)[C@H]1[C@@H]1CC[C@H]2O1 ZINC000587555491 KF Annotated Mild C[C@]12C=CC(=O)[C@@H](Cc3cc4c(O)nc(O)nc4nc3CNc3c(O)ccc(C(=O)O)c3O)[C@@H]1[C@@H]1CC[C@H]2O1 ZINC000587555492 KF Annotated Mild CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3C(=O)C[C@]21C ZINC000587560411 KF Annotated Anodyne CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000587560415 KF Annotated Anodyne O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccc(-c3ccc4c(O)nc(O)nc4n3)c2)CC1 ZINC000587563739 KF Annotated Anodyne COC(=O)[C@@H]1CC2=Cc3nc4nc(O)nc(O)c4cc3C[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CC(=O)CO4)[C@H]13 ZINC000587564101 KF Annotated Anodyne C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)[C@]4(Oc5ccccc5C(=O)[C@@H]4C(=O)c4ccco4)[C@H]3C(=O)N21 ZINC000587568475 KF Annotated Mild C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)[C@]4(Oc5ccccc5C(=O)[C@H]4C(=O)c4ccco4)[C@H]3C(=O)N21 ZINC000587568476 KF Annotated Mild C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)[C@]4(Oc5ccccc5C(=O)[C@H]4C(=O)c4ccco4)[C@@H]3C(=O)N21 ZINC000587568477 KF Annotated Mild C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)[C@]4(Oc5ccccc5C(=O)[C@@H]4C(=O)c4ccco4)[C@@H]3C(=O)N21 ZINC000587568478 KF Annotated Mild C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@]4(Oc5ccccc5C(=O)[C@@H]4C(=O)c4ccco4)C(=O)[C@@H]3C(=O)N21 ZINC000587570307 KF Annotated Anodyne C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@]4(Oc5ccccc5C(=O)[C@H]4C(=O)c4ccco4)C(=O)[C@@H]3C(=O)N21 ZINC000587570309 KF Annotated Anodyne C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@]4(Oc5ccccc5C(=O)[C@H]4C(=O)c4ccco4)C(=O)[C@H]3C(=O)N21 ZINC000587570312 KF Annotated Anodyne C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@]4(Oc5ccccc5C(=O)[C@@H]4C(=O)c4ccco4)C(=O)[C@H]3C(=O)N21 ZINC000587570314 KF Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)C(=O)N2C)o1 ZINC000587572009 KF Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C(=O)N2C)o1 ZINC000587572010 KF Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C(=O)N2C)o1 ZINC000587572011 KF Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)C(=O)N2C)o1 ZINC000587572012 KF Annotated Anodyne CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)N ZINC000587572013 KF Annotated Anodyne CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)N ZINC000587572014 KF Annotated Anodyne CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)N ZINC000587572015 KF Annotated Anodyne CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)N ZINC000587572016 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587576533 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587576535 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587576539 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587576545 KF Annotated Clean C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)[C@]1(C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587576985 KF Annotated Clean C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)[C@@]1(C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587576988 KF Annotated Clean C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)[C@@]1(C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587576990 KF Annotated Clean C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)[C@]1(C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587576992 KF Annotated Clean C[C@@H](O)[C@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@]3(C[C@H]12)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1 ZINC000587576993 KF Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@@H]1C[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587576999 KF Annotated Bother C[C@@H](O)[C@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@]3(C[C@H]12)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 ZINC000587577001 KF Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@]3(C[C@H]12)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1 ZINC000587577003 KF Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@@H]1C[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587577005 KF Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@]3(C[C@H]12)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 ZINC000587577007 KF Annotated Bother C[C@@H](O)[C@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@]3(C[C@H]12)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1 ZINC000587577011 KF Annotated Bother C[C@@H](O)[C@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@]3(C[C@H]12)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 ZINC000587577014 KF Annotated Bother COC(=O)c1nnn(C[C@@]2(c3ccc4c(c3)OCO4)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587582552 KF Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc4c(c3)OCO4)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587582553 KF Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc4c(c3)OCO4)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587582554 KF Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc4c(c3)OCO4)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587582555 KF Annotated Anodyne COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@]2(CN1C(=O)c1ccccc1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587582720 KF Annotated Anodyne COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@]2(CN1C(=O)c1ccccc1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587582721 KF Annotated Anodyne COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@@]2(CN1C(=O)c1ccccc1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587582722 KF Annotated Anodyne COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@@]2(CN1C(=O)c1ccccc1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587582723 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587586353 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587586355 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587586356 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587586357 KF Annotated Anodyne Cc1ccc2nc(N3CCN(CCO)CC3)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(=O)n2c1 ZINC000587586462 KF Annotated Anodyne Cc1ccc2nc(N3CCN(CCO)CC3)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(=O)n2c1 ZINC000587586467 KF Annotated Anodyne Cc1ccc2nc(N3CCN(CCO)CC3)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(=O)n2c1 ZINC000587586468 KF Annotated Anodyne Cc1ccc2nc(N3CCN(CCO)CC3)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(=O)n2c1 ZINC000587586469 KF Annotated Anodyne NC(=O)C1CCN(c2nc3ccccn3c(=O)c2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587587015 KF Annotated Anodyne NC(=O)C1CCN(c2nc3ccccn3c(=O)c2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587587018 KF Annotated Anodyne NC(=O)C1CCN(c2nc3ccccn3c(=O)c2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587587020 KF Annotated Anodyne NC(=O)C1CCN(c2nc3ccccn3c(=O)c2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587587022 KF Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3CCN(CCO)CC3)nc12 ZINC000587588530 KF Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(N3CCN(CCO)CC3)nc12 ZINC000587588531 KF Annotated Anodyne Cc1cccn2c(=O)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3CCN(CCO)CC3)nc12 ZINC000587588532 KF Annotated Anodyne Cc1cccn2c(=O)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(N3CCN(CCO)CC3)nc12 ZINC000587588534 KF Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)c1cc(C(=O)O)[nH]c1-2 ZINC000587588821 KF Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)c1cc(C(=O)O)[nH]c1-2 ZINC000587588823 KF Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)c1cc(C(=O)O)[nH]c1-2 ZINC000587588824 KF Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)c1cc(C(=O)O)[nH]c1-2 ZINC000587588825 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587591560 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587591562 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587591564 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587591566 KF Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1cc(C(=O)O)[nH]c1-2 ZINC000587592459 KF Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1cc(C(=O)O)[nH]c1-2 ZINC000587592464 KF Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1cc(C(=O)O)[nH]c1-2 ZINC000587592469 KF Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1cc(C(=O)O)[nH]c1-2 ZINC000587592471 KF Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587606166 KF Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587606167 KF Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587606168 KF Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587606169 KF Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(c1ccc(O)cc1)=COc1c2ccc(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587606643 KF Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(c1ccc(O)cc1)=COc1c2ccc(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587606645 KF Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(c1ccc(O)cc1)=COc1c2ccc(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587606647 KF Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(c1ccc(O)cc1)=COc1c2ccc(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587606648 KF Annotated Anodyne COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3c(O)cc(O)cc3O2)cc1O ZINC000587607635 KF Annotated Anodyne COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3c(O)cc(O)cc3O2)cc1O ZINC000587607639 KF Annotated Anodyne COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3c(O)cc(O)cc3O2)cc1O ZINC000587607642 KF Annotated Anodyne COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3c(O)cc(O)cc3O2)cc1O ZINC000587607643 KF Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587608383 KF Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587608384 KF Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587608387 KF Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587608388 KF Annotated Anodyne CS(=O)(=O)c1ccc([C@]2(CNC(=O)CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 ZINC000587608506 KF Annotated Anodyne CS(=O)(=O)c1ccc([C@@]2(CNC(=O)CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 ZINC000587608507 KF Annotated Anodyne CS(=O)(=O)c1ccc([C@]2(CNC(=O)CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 ZINC000587608508 KF Annotated Anodyne CS(=O)(=O)c1ccc([C@@]2(CNC(=O)CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 ZINC000587608509 KF Annotated Anodyne C[C@]1(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587610958 KF Annotated Anodyne C[C@]1(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587610964 KF Annotated Anodyne C[C@@]1(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587610967 KF Annotated Anodyne C[C@@]1(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587610970 KF Annotated Anodyne C[C@@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)[C@H](O)[C@H](O)[C@H]1O ZINC000587611496 KF Annotated Clean C[C@@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)[C@H](O)[C@H](O)[C@H]1O ZINC000587611497 KF Annotated Clean C[C@@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)[C@H](O)[C@H](O)[C@H]1O ZINC000587611498 KF Annotated Clean C[C@@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)[C@H](O)[C@H](O)[C@H]1O ZINC000587611499 KF Annotated Clean CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587611608 KF Annotated Anodyne CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587611609 KF Annotated Anodyne CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587611610 KF Annotated Anodyne CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587611611 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587612862 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587612865 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587612868 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587612869 KF Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587613865 KF Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587613866 KF Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587613867 KF Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587613868 KF Annotated Anodyne Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)no1 ZINC000587613947 KF Annotated Anodyne Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)no1 ZINC000587613950 KF Annotated Anodyne Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)no1 ZINC000587613952 KF Annotated Anodyne Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)no1 ZINC000587613954 KF Annotated Anodyne CN1[C@H](C(=O)Nc2ccc(O)cn2)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2S1(=O)=O ZINC000587615915 KF Annotated Anodyne CN1[C@H](C(=O)Nc2ccc(O)cn2)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2S1(=O)=O ZINC000587615916 KF Annotated Anodyne CN1[C@H](C(=O)Nc2ccc(O)cn2)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2S1(=O)=O ZINC000587615918 KF Annotated Anodyne CN1[C@H](C(=O)Nc2ccc(O)cn2)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2S1(=O)=O ZINC000587615922 KF Annotated Anodyne COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1cn(C)nc1C ZINC000587620488 KF Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(CCCN3C(=O)[C@@H]4[C@H](N=CN4C)N(C)C3=O)c2c1 ZINC000587620762 KF Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(CCCN3C(=O)[C@H]4[C@H](N=CN4C)N(C)C3=O)c2c1 ZINC000587620763 KF Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(CCCN3C(=O)[C@H]4[C@@H](N=CN4C)N(C)C3=O)c2c1 ZINC000587620764 KF Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(CCCN3C(=O)[C@@H]4[C@@H](N=CN4C)N(C)C3=O)c2c1 ZINC000587620765 KF Annotated Bother COC(=O)C(=O)c1c(-c2ccn(C)n2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620850 KF Annotated Bother CCOC(=O)c1cn(-c2c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)nn1 ZINC000587620956 KF Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(O)c3N)c([C@H](N)C(=O)O)c2c1 ZINC000587621035 KF Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(O)c3N)c([C@@H](N)C(=O)O)c2c1 ZINC000587621037 KF Annotated Bother COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1cnn(C)c1 ZINC000587621131 KF Annotated Bother COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1cnn(C)c1C ZINC000587621179 KF Annotated Bother COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1ccnn1C ZINC000587621212 KF Annotated Bother COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1ccn(C)n1 ZINC000587621252 KF Annotated Bother COC(=O)C(=O)c1c(-c2cn(C)nc2C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621485 KF Annotated Bother COC(=O)C(=O)c1c(-c2cnn(C)c2C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621494 KF Annotated Bother COC(=O)C(=O)c1c(-c2cnn(C)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621526 KF Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc4c(c3)CCC4)c(-n3c(=O)n(C)c(=O)n(C)c3=O)c2c1 ZINC000587621638 KF Annotated Bother COC(=O)C(=O)c1c(-c2ccnn2C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621647 KF Annotated Bother Cn1c(=O)n(C)c(=O)n(-c2c(-c3ccc4c(c3)CCC4)[nH]c3c2c(Br)cc2n[nH]cc23)c1=O ZINC000587623630 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2cccc(F)c2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587635377 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2cc(F)ccc2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587635552 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2cc([N+](=O)[O-])ccc2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587647261 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2cccc([N+](=O)[O-])c2c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587647786 KF Annotated Clean CC(C)Cn1cnc2c1c(=O)n(CC(=O)n1ncc3ccc(Cl)cc3c1=O)c(=O)n2Cc1ccccc1 ZINC000587652919 KF Annotated Anodyne O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCCCC3)ccc21)n1ncc2ccc(Cl)cc2c1=O ZINC000587654842 KF Annotated Anodyne CC(C)(C)OC(=O)N1CCN(CCN2CCC(C(=O)n3ncc4ccc(Cl)cc4c3=O)CC2)CC1 ZINC000587655157 KF Annotated Anodyne CN1CCN(S(=O)(=O)c2ccc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)cc2)CC1 ZINC000587658199 KF Annotated Anodyne COCCn1cnc2c1c(=O)n(CC(=O)n1nc(-c3ccc(F)cc3)c3ccccc3c1=O)c(=O)n2Cc1ccccc1 ZINC000587660108 KF Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)C[C@H](C(=O)NN)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 ZINC000587663329 KF Annotated Reactive CCCCN(CCCC)c1ccc(-c2nn(C(=O)C[C@@H](C(=O)NN)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 ZINC000587663330 KF Annotated Reactive CCCCN(CCCC)c1ccc(-c2nn([C@@H]3C=CN([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)C(=O)N3)c(=O)c3ccccc23)c(O)c1 ZINC000587663458 KF Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn([C@H]3C=CN([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)C(=O)N3)c(=O)c3ccccc23)c(O)c1 ZINC000587663459 KF Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](CC(=O)NN)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 ZINC000587663497 KF Annotated Reactive CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](CC(=O)NN)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 ZINC000587663498 KF Annotated Reactive CCN(CC)c1ccc(-c2nn(C(=O)c3cc(Cl)cc(C(=O)NN)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587664235 KF Annotated Reactive CCN(CC)c1ccc(-c2nn(C(=O)CN3CCN(c4ncccn4)CC3)c(=O)c3ccccc23)c(O)c1 ZINC000587667730 KF Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3ccn(Cn4cnc([N+](=O)[O-])n4)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587667897 KF Annotated Bother CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCC[C@H](C(=O)NN)C4)cc3)c(=O)c3ccccc23)c(O)c1 ZINC000587668083 KF Annotated Reactive CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCC[C@@H](C(=O)NN)C4)cc3)c(=O)c3ccccc23)c(O)c1 ZINC000587668084 KF Annotated Reactive CCOc1ccc(-c2nn(C(=O)c3cc(S(=O)(=O)N4CCOCC4)c[nH]3)c(=O)c3ccccc23)cc1OCC ZINC000587668537 KF Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3cc(S(=O)(=O)N4CCOCC4)c[nH]3)c(=O)c3ccccc23)c(O)c1 ZINC000587669117 KF Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3ncccc3S(=O)(=O)N3CCN(C)CC3)c(=O)c3ccccc23)c(O)c1 ZINC000587669324 KF Annotated Anodyne CCOc1ccc(-c2nn(C(=O)Cn3cnc4c(cnn4C)c3=O)c(=O)c3ccccc23)cc1OCC ZINC000587669724 KF Annotated Anodyne CCOc1ccc(-c2nn(C(=O)c3ccn(Cn4cnc([N+](=O)[O-])n4)n3)c(=O)c3ccccc23)cc1OCC ZINC000587669729 KF Annotated Bother CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587670852 KF Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@@H](Br)C(=O)C(=O)[C@@H]2Br ZINC000587677428 KF Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@@H](Br)C(=O)C(=O)[C@H]2Br ZINC000587677429 KF Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@H](Br)C(=O)C(=O)[C@@H]2Br ZINC000587677430 KF Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@H](Br)C(=O)C(=O)[C@H]2Br ZINC000587677431 KF Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@@H](Br)C(=O)C(=O)[C@@H]2Br ZINC000587686581 KF Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@@H](Br)C(=O)C(=O)[C@H]2Br ZINC000587686583 KF Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@H](Br)C(=O)C(=O)[C@@H]2Br ZINC000587686585 KF Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@H](Br)C(=O)C(=O)[C@H]2Br ZINC000587686587 KF Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(C)C(C(C)(C)N)=N[C@@H]2C(=O)NCc1ccc(F)cc1 ZINC000587729732 KF Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(C)C(C(C)(C)N)=N[C@H]2C(=O)NCc1ccc(F)cc1 ZINC000587729740 KF Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(C)C(C(C)(C)N)=N[C@@H]2C(=O)NCc1ccc(F)cc1 ZINC000587729742 KF Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(C)C(C(C)(C)N)=N[C@H]2C(=O)NCc1ccc(F)cc1 ZINC000587729745 KF Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(C)C(C(C)(C)N)=N[C@@H]2C(=O)NCc1ccc(F)cc1 ZINC000587733822 KF Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(C)C(C(C)(C)N)=N[C@H]2C(=O)NCc1ccc(F)cc1 ZINC000587733827 KF Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(C)C(C(C)(C)N)=N[C@@H]2C(=O)NCc1ccc(F)cc1 ZINC000587733831 KF Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(C)C(C(C)(C)N)=N[C@H]2C(=O)NCc1ccc(F)cc1 ZINC000587733836 KF Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C(=O)N2C)o1 ZINC000587736649 KF Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)C(=O)N2C)o1 ZINC000587736657 KF Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C(=O)N2C)o1 ZINC000587736661 KF Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)C(=O)N2C)o1 ZINC000587736664 KF Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C(=O)N2C)o1 ZINC000587737409 KF Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)C(=O)N2C)o1 ZINC000587737413 KF Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C(=O)N2C)o1 ZINC000587737416 KF Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)C(=O)N2C)o1 ZINC000587737420 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)N[C@H](C)Cc2cc(Br)c(F)cc21)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587747573 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@]1(CO)N[C@H](C)Cc2cc(Br)c(F)cc21)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587747574 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@]1(CO)N[C@@H](C)Cc2cc(Br)c(F)cc21)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587747575 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)N[C@@H](C)Cc2cc(Br)c(F)cc21)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587747576 KF Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)([C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O)N1 ZINC000587749280 KF Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)([C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O)N1 ZINC000587749281 KF Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@](C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)([C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O)N1 ZINC000587749282 KF Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)([C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O)N1 ZINC000587749283 KF Annotated Clean C[C@H](O)[C@@H]1C(=O)N2[C@@H]1C[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587750373 KF Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3[C@@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)N1 ZINC000587750384 KF Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3[C@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)N1 ZINC000587750385 KF Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3[C@@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)N1 ZINC000587750387 KF Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@]3(C[C@H]12)N[C@H](C)Cc1cc(Br)c(F)cc13 ZINC000587750389 KF Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3[C@H]([C@@H](C)O)C(=O)N3[C@@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)N1 ZINC000587750390 KF Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3[C@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)N1 ZINC000587750392 KF Annotated Bother C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3[C@H]([C@@H](C)O)C(=O)N3[C@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)N1 ZINC000587750393 KF Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@]1(CO)N[C@H](C)Cc2ccc(F)c(Br)c21)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587751599 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@]1(CO)N[C@@H](C)Cc2ccc(F)c(Br)c21)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587751600 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)N[C@@H](C)Cc2ccc(F)c(Br)c21)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587751601 KF Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)N[C@H](C)Cc2ccc(F)c(Br)c21)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587751602 KF Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3[C@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)N1 ZINC000587753603 KF Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@]3(C[C@H]12)N[C@H](C)Cc1ccc(F)c(Br)c13 ZINC000587753606 KF Annotated Bother C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3[C@@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)N1 ZINC000587753609 KF Annotated Bother C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3[C@@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)N1 ZINC000587753610 KF Annotated Bother C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3[C@H]([C@@H](C)O)C(=O)N3[C@@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)N1 ZINC000587753616 KF Annotated Bother C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3[C@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)N1 ZINC000587753619 KF Annotated Bother C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3[C@H]([C@@H](C)O)C(=O)N3[C@H]2C(=O)OCc2ccc([N+](=O)[O-])cc2)N1 ZINC000587753622 KF Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@@H]1C[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587753624 KF Annotated Bother C[C@H]1Cc2ccc(F)c(Br)c2[C@](C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)([C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O)N1 ZINC000587753925 KF Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)([C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O)N1 ZINC000587753927 KF Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)([C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O)N1 ZINC000587753930 KF Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)([C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O)N1 ZINC000587753932 KF Annotated Clean COC(=O)c1nnn(C[C@]2(c3ccc4c(c3)OCO4)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587755489 KF Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc4c(c3)OCO4)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587755490 KF Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc4c(c3)OCO4)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587755491 KF Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc4c(c3)OCO4)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587755492 KF Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc4c(c3)OCO4)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587760742 KF Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc4c(c3)OCO4)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587760743 KF Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc4c(c3)OCO4)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587760744 KF Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc4c(c3)OCO4)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587760745 KF Annotated Anodyne Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N3CCN(CCO)CC3)nc12 ZINC000587789727 KF Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N3CCN(CCO)CC3)nc12 ZINC000587789742 KF Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3CCN(CCO)CC3)nc12 ZINC000587789748 KF Annotated Anodyne Cc1cccn2c(=O)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3CCN(CCO)CC3)nc12 ZINC000587789752 KF Annotated Anodyne Cc1ccc2nc(N3CCN(CCO)CC3)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 ZINC000587791803 KF Annotated Anodyne Cc1ccc2nc(N3CCN(CCO)CC3)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 ZINC000587791804 KF Annotated Anodyne Cc1ccc2nc(N3CCN(CCO)CC3)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 ZINC000587791805 KF Annotated Anodyne Cc1ccc2nc(N3CCN(CCO)CC3)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 ZINC000587791808 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587792102 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587792111 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587792520 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587792522 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587793036 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587793040 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587793044 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587793048 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587793632 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587793633 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587793634 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587793635 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587795893 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587795895 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587795899 KF Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587795905 KF Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)N1 ZINC000587797777 KF Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)N1 ZINC000587797778 KF Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)N1 ZINC000587797779 KF Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)N1 ZINC000587797780 KF Annotated Anodyne Cc1ccc2nc(N3CCN(CCO)CC3)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 ZINC000587799280 KF Annotated Anodyne Cc1ccc2nc(N3CCN(CCO)CC3)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 ZINC000587799282 KF Annotated Anodyne Cc1ccc2nc(N3CCN(CCO)CC3)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 ZINC000587799284 KF Annotated Anodyne Cc1ccc2nc(N3CCN(CCO)CC3)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 ZINC000587799287 KF Annotated Anodyne Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N3CCN(CCO)CC3)nc12 ZINC000587799471 KF Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N3CCN(CCO)CC3)nc12 ZINC000587799473 KF Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N3CCN(CCO)CC3)nc12 ZINC000587799475 KF Annotated Anodyne Cc1cccn2c(=O)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N3CCN(CCO)CC3)nc12 ZINC000587799478 KF Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)N1 ZINC000587799495 KF Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)N1 ZINC000587799497 KF Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)N1 ZINC000587799500 KF Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)N1 ZINC000587799502 KF Annotated Anodyne CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@@]2(O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C ZINC000587820305 KF Annotated Anodyne CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@]2(O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C ZINC000587820317 KF Annotated Anodyne CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@@]2(O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C ZINC000587820320 KF Annotated Anodyne CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@@]2(O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C ZINC000587820324 KF Annotated Anodyne CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@]2(O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C ZINC000587820326 KF Annotated Anodyne CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@]2(O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C ZINC000587820327 KF Annotated Anodyne CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@@]2(O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C ZINC000587820328 KF Annotated Anodyne CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@]2(O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C ZINC000587820329 KF Annotated Anodyne CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@]2(O)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C ZINC000587824169 KF Annotated Anodyne CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@@]2(O)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C ZINC000587824173 KF Annotated Anodyne CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@]2(O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C ZINC000587824176 KF Annotated Anodyne CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@@]2(O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C ZINC000587824180 KF Annotated Anodyne CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@@]2(O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C ZINC000587824183 KF Annotated Anodyne CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@@]2(O)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C ZINC000587824186 KF Annotated Anodyne CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@]2(O)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C ZINC000587824189 KF Annotated Anodyne CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@]2(O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12)[C@@H]1C(C)(C)[C@]1(O)[C@H](O)[C@H]3C ZINC000587824192 KF Annotated Anodyne COc1c([C@](O)([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000587836757 KF Annotated Anodyne COc1c([C@@](O)([C@@H](O)[C@H](O)[C@H](O)C(=O)O)[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000587836758 KF Annotated Anodyne COc1c([C@](O)([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000587836759 KF Annotated Anodyne COc1c([C@@](O)([C@@H](O)[C@H](O)[C@H](O)C(=O)O)[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000587836760 KF Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587838066 KF Annotated Clean Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587838072 KF Annotated Clean Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587838076 KF Annotated Clean Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587838077 KF Annotated Clean Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587838181 KF Annotated Clean Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587838182 KF Annotated Clean Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587838183 KF Annotated Clean Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587838184 KF Annotated Clean C[C@@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@]23N[C@H](C)Cc2cc(Br)c(F)cc23)[C@H](O)[C@H](O)[C@H]1O ZINC000587838427 KF Annotated Clean C[C@@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@]23N[C@H](C)Cc2cc(Br)c(F)cc23)[C@H](O)[C@H](O)[C@H]1O ZINC000587838428 KF Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587838429 KF Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587838430 KF Annotated Clean COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1OC(c1ccccc1)=C[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587838480 KF Annotated Clean COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1OC(c1ccccc1)=C[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587838483 KF Annotated Clean COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1OC(c1ccccc1)=C[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587838485 KF Annotated Clean COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1OC(c1ccccc1)=C[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587838487 KF Annotated Clean COc1c([C@](O)([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000587838565 KF Annotated Anodyne COc1c([C@@](O)([C@@H](O)[C@H](O)[C@H](O)C(=O)O)[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000587838566 KF Annotated Anodyne COc1c([C@](O)([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000587838567 KF Annotated Anodyne COc1c([C@@](O)([C@@H](O)[C@H](O)[C@H](O)C(=O)O)[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000587838568 KF Annotated Anodyne COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O)cc3O2)cc1O ZINC000587840790 KF Annotated Clean COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O)cc3O2)cc1O ZINC000587840791 KF Annotated Clean COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O)cc3O2)cc1O ZINC000587840792 KF Annotated Clean COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O)cc3O2)cc1O ZINC000587840793 KF Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587841651 KF Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587841658 KF Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587841661 KF Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587841662 KF Annotated Clean COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O)cc3O2)cc1O ZINC000587842138 KF Annotated Clean COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O)cc3O2)cc1O ZINC000587842141 KF Annotated Clean COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O)cc3O2)cc1O ZINC000587842143 KF Annotated Clean COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O)cc3O2)cc1O ZINC000587842144 KF Annotated Clean C[C@@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@]23N[C@H](C)Cc2ccc(F)c(Br)c23)[C@H](O)[C@H](O)[C@H]1O ZINC000587842214 KF Annotated Clean C[C@@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@]23N[C@H](C)Cc2ccc(F)c(Br)c23)[C@H](O)[C@H](O)[C@H]1O ZINC000587842218 KF Annotated Clean Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)no1 ZINC000587842418 KF Annotated Anodyne Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)no1 ZINC000587842419 KF Annotated Anodyne Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23N[C@H](C)Cc2cc(Br)c(F)cc23)no1 ZINC000587842420 KF Annotated Anodyne Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23N[C@H](C)Cc2cc(Br)c(F)cc23)no1 ZINC000587842421 KF Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587842514 KF Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587842515 KF Annotated Clean Cc1cc(O)c2c(c1)[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587843661 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587843662 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587843663 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587843665 KF Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587844016 KF Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587844020 KF Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587844023 KF Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587844025 KF Annotated Clean COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1OC(c1ccccc1)=C[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587844213 KF Annotated Clean COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1OC(c1ccccc1)=C[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587844214 KF Annotated Clean COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1OC(c1ccccc1)=C[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587844215 KF Annotated Clean COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1OC(c1ccccc1)=C[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587844216 KF Annotated Clean Cc1cc(O)c2c(c1)[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587845160 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587845161 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587845162 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587845163 KF Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587847079 KF Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587847087 KF Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587847089 KF Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587847090 KF Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587847419 KF Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587847420 KF Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587847421 KF Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587847422 KF Annotated Anodyne Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)no1 ZINC000587848065 KF Annotated Anodyne Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)no1 ZINC000587848066 KF Annotated Anodyne Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23N[C@H](C)Cc2ccc(F)c(Br)c23)no1 ZINC000587848067 KF Annotated Anodyne Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23N[C@H](C)Cc2ccc(F)c(Br)c23)no1 ZINC000587848068 KF Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(c1ccc(O)cc1)=COc1c2ccc(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587848328 KF Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(c1ccc(O)cc1)=COc1c2ccc(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587848329 KF Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(c1ccc(O)cc1)=COc1c2ccc(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587848330 KF Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(c1ccc(O)cc1)=COc1c2ccc(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587848335 KF Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(c1ccc(O)cc1)=COc1c2ccc(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587849174 KF Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(c1ccc(O)cc1)=COc1c2ccc(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587849176 KF Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(c1ccc(O)cc1)=COc1c2ccc(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587849179 KF Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(c1ccc(O)cc1)=COc1c2ccc(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587849183 KF Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CNC(=O)CCC(=O)O)(c2ccc(S(C)(=O)=O)cc2)N1 ZINC000587849790 KF Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CNC(=O)CCC(=O)O)(c2ccc(S(C)(=O)=O)cc2)N1 ZINC000587849791 KF Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CNC(=O)CCC(=O)O)(c2ccc(S(C)(=O)=O)cc2)N1 ZINC000587849992 KF Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](CNC(=O)CCC(=O)O)(c2ccc(S(C)(=O)=O)cc2)N1 ZINC000587849993 KF Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CNC(=O)CCC(=O)O)(c2ccc(S(C)(=O)=O)cc2)N1 ZINC000587850705 KF Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CNC(=O)CCC(=O)O)(c2ccc(S(C)(=O)=O)cc2)N1 ZINC000587850707 KF Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CNC(=O)CCC(=O)O)(c2ccc(S(C)(=O)=O)cc2)N1 ZINC000587850709 KF Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](CNC(=O)CCC(=O)O)(c2ccc(S(C)(=O)=O)cc2)N1 ZINC000587850710 KF Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](c3ccc(O)cc3)Oc3cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c32)N1 ZINC000587851081 KF Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](c3ccc(O)cc3)Oc3cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c32)N1 ZINC000587851082 KF Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](c3ccc(O)cc3)Oc3cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c32)N1 ZINC000587851083 KF Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](c3ccc(O)cc3)Oc3cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c32)N1 ZINC000587851084 KF Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](c3ccc(O)cc3)Oc3cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c32)N1 ZINC000587851284 KF Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](c3ccc(O)cc3)Oc3cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c32)N1 ZINC000587851287 KF Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](c3ccc(O)cc3)Oc3cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c32)N1 ZINC000587851290 KF Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](c3ccc(O)cc3)Oc3cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c32)N1 ZINC000587851291 KF Annotated Clean COCCn1cnc2c1c(=O)n(CC(=O)n1nc(-c3ccc(C(F)(F)F)nc3)cc1OC)c(=O)n2Cc1ccccc1 ZINC000587868883 KF Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000587869371 KF Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000587869524 KF Annotated Bother COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 ZINC000587869694 KF Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NN)cc2)C1 ZINC000587869780 KF Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NN)cc2)C1 ZINC000587869782 KF Annotated Anodyne CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O ZINC000587871163 KF Annotated Anodyne COCCn1cnc2c1c(=O)n(CC(=O)n1nc3cc1oc1ccc(F)cc31)c(=O)n2Cc1ccccc1 ZINC000587876634 KF Annotated Anodyne O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CNC[C@@H](O)CO)ccc1Br ZINC000587878417 KF Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CNC[C@H](O)CO)ccc1Br ZINC000587878418 KF Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CNC[C@@H](O)CO)cc1Br ZINC000587878692 KF Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CNC[C@H](O)CO)cc1Br ZINC000587878693 KF Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2c1Cl ZINC000587879094 KF Annotated Mild CC(=O)NC(Cc1c[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12)(C(=O)O)C(=O)O ZINC000587886463 KF Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc2c1 ZINC000587886729 KF Annotated Mild COC(=O)Cn1nc(Br)c([N+](=O)[O-])c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587890197 KF Annotated Mild COc1c(I)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)NN ZINC000587894924 KF Annotated Reactive Cn1c(=O)n(C)c2cc(S(=O)(=O)Cl)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 ZINC000587895353 KF Annotated Unstable N[C@H]1CCCN(CCS(=O)(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)C1 ZINC000587896220 KF Annotated Mild N[C@@H]1CCCN(CCS(=O)(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)C1 ZINC000587896225 KF Annotated Mild CN(C)S(=O)(=O)N1CCN(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000587896408 KF Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1C(=O)O ZINC000587896531 KF Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1C(=O)O ZINC000587896538 KF Annotated Mild NCCNS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Br ZINC000587896622 KF Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)CCN2CCC[C@H](O)C2)cc1 ZINC000587896628 KF Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)CCN2CCC[C@@H](O)C2)cc1 ZINC000587896640 KF Annotated Mild NCCNS(=O)(=O)c1cc(Br)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587896657 KF Annotated Mild Nc1ccc(S(=O)(=O)NCc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cn1 ZINC000587896744 KF Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)CCN2CCC(O)CC2)cc1 ZINC000587896794 KF Annotated Mild CCOC(=O)CN1CCN(S(=O)(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000587897030 KF Annotated Mild Nc1ccc(S(=O)(=O)NCc2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 ZINC000587897086 KF Annotated Mild Cn1c(SCC(=O)NN)nnc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 ZINC000587897359 KF Annotated Reactive COc1ccc(Cl)cc1C#Cc1c(C)n(S(=O)(=O)c2ncn(S(=O)(=O)N(C)C)n2)c2cc(F)ccc12 ZINC000587917784 KF Annotated Mild O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1ccc(O)c(-c2ccccc2)c1 ZINC000587925391 KF Annotated Mild COc1cccc(-c2cccc(-n3c(OCCOC(=O)CCC(=O)ON4C(=O)CCC4=O)ccc3ON3C(=O)CCC3=O)c2)c1 ZINC000587927409 KF Annotated Mild Cn1cc(-c2cccc(Br)c2-n2c(ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)cn1 ZINC000587935622 KF Annotated Anodyne COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2ccc(N3CCN(C)CC3)c(Br)c2)c1OC ZINC000587936948 KF Annotated Anodyne COC(=O)c1cc(-n2c(ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)c(Cl)cc1Br ZINC000587937363 KF Annotated Anodyne O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1cc(Cl)cc(Br)c1 ZINC000587939974 KF Annotated Mild O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1cnc2cc(Br)ccc2c1 ZINC000587942057 KF Annotated Mild O=C(OCc1ccccc1)c1c(F)ccc(-n2c(ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)c1F ZINC000587943880 KF Annotated Anodyne O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1ccc(F)c(C(=O)OCc2ccccc2)c1F ZINC000587944026 KF Annotated Mild CC(=O)Nc1cc(F)ccc1-c1csc(-n2c(ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)n1 ZINC000587944290 KF Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(OC)c(CC(=O)O)c(CC(=O)O)c1OC ZINC000587944524 KF Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)cc(C(=O)O)c1O ZINC000587945068 KF Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(ON2C(=O)CCC2=O)ccc1ON1C(=O)CCC1=O ZINC000587945075 KF Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)ccc1OCC[C@H](N)C(=O)O ZINC000587945550 KF Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)cc([C@H](CC(=O)O)C(=O)O)c1O ZINC000587945701 KF Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)cc([C@@H](CC(=O)O)C(=O)O)c1O ZINC000587945711 KF Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c2c(c3c1OC(=O)C3)CC(=O)O2 ZINC000587945772 KF Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)cc(CC(=O)O)c1O ZINC000587946188 KF Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)ccc1O[C@H]1[C@@H](n2cnc3c(N)ncnc32)O[C@@H]2CO[P@@](=O)(O)O[C@H]21 ZINC000587946329 KF Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)ccc1O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@@H]2O[C@H]1n1cnc2c(N)ncnc21 ZINC000587946335 KF Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)ccc1O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21 ZINC000587946337 KF Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)ccc1O[C@H]1[C@@H](n2cnc3c(N)ncnc32)O[C@H]2CO[P@@](=O)(O)O[C@H]21 ZINC000587946339 KF Annotated Anodyne O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1Cc1nc2ccccc2n1Cc1cccc(F)c1 ZINC000587946520 KF Annotated Mild O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1Cc1nc2ccccc2n1Cc1cccc(F)c1 ZINC000587946746 KF Annotated Anodyne O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)C[C@H]1O ZINC000587948457 KF Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)C[C@H]1O ZINC000587948458 KF Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)C[C@H]1O ZINC000587948501 KF Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)C[C@H]1O ZINC000587948502 KF Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3ccc(SC(F)(F)F)cc3[nH]2)C[C@H]1O ZINC000587948503 KF Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3ccc(SC(F)(F)F)cc3[nH]2)C[C@H]1O ZINC000587948504 KF Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)C[C@H]1O ZINC000587948749 KF Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)C[C@H]1O ZINC000587948750 KF Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)C[C@H]1O ZINC000587948767 KF Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)C[C@H]1O ZINC000587948768 KF Annotated Clean COC(=O)c1cc2nc([C@@]3(O)C[C@@H](O)[C@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](O)C3)[nH]c2c(F)c1Nc1ccccc1 ZINC000587948821 KF Annotated Clean COC(=O)c1cc2nc([C@@]3(O)C[C@@H](O)[C@H](OC(=O)/C=C\c4ccc(O)c(O)c4)[C@H](O)C3)[nH]c2c(F)c1Nc1ccccc1 ZINC000587948822 KF Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)C[C@H]1O ZINC000587948844 KF Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)C[C@H]1O ZINC000587948845 KF Annotated Clean Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1 ZINC000587953569 KF Annotated Mild Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(C(=O)NN)cc3[nH]2)cc1 ZINC000587953785 KF Annotated Reactive CC(C)(C)OC(=O)N[C@H]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C ZINC000059029429 KF Annotated Anodyne CO[C@H]1CN(c2nc(-c3ncnn3C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl ZINC000059129812 KF Annotated Anodyne C=C=CCOc1ccc(/C=C/C(=O)N[C@@H]2CCCCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C2=O)cc1 ZINC000059186555 KF Annotated Anodyne CC[C@@H]1/C=C/[C@H](O)[C@H](C)OC(=O)/C(C)=C\[C@@H]2C(=O)NC3=CC(=O)c4c(cc(C)c(O)c4C(=O)CC1)[C@@]32O ZINC000059353084 KF Annotated Mild O=C(CCn1c(=O)c2ccccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCCc1ccc(Cl)cc1 ZINC000059522288 KF Annotated Anodyne CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCN(Cc4ccccc4)CC3)c21 ZINC000059524309 KF Annotated Anodyne O=C(Oc1cc(OC(=O)c2cc(O)c(O)c(O)c2)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2)c1cc(O)c(O)c(O)c1 ZINC000059727642 KF Annotated Clean COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)oc2c1OC ZINC000059761703 KF Annotated Anodyne COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3OC(=O)/C=C/c3ccccc3)oc2c1OC ZINC000059761705 KF Annotated Anodyne COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)oc2c1OC ZINC000059761707 KF Annotated Anodyne COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3OC(=O)/C=C/c3ccccc3)oc2c1OC ZINC000059761710 KF Annotated Anodyne COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@@H](CO)[C@@H](OC(=O)/C=C/c4ccccc4)[C@H](O)[C@H]3O)oc2c1OC ZINC000059761712 KF Annotated Anodyne in-vitro biogenic COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@@H](CO)[C@@H](OC(=O)/C=C/c4ccccc4)[C@H](O)[C@@H]3O)oc2c1OC ZINC000059761714 KF Annotated Anodyne COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@H](CO)[C@@H](OC(=O)/C=C/c4ccccc4)[C@H](O)[C@H]3O)oc2c1OC ZINC000059761718 KF Annotated Anodyne COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@H](CO)[C@@H](OC(=O)/C=C/c4ccccc4)[C@H](O)[C@@H]3O)oc2c1OC ZINC000059761721 KF Annotated Anodyne CC(=O)O[C@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c(O)c2O)O[C@@H](COC(=O)/C=C/c2ccccc2)[C@@H](O)[C@@H]1O ZINC000059772867 KF Annotated Mild CC(=O)O[C@@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c(O)c2O)O[C@@H](COC(=O)/C=C/c2ccccc2)[C@@H](O)[C@@H]1O ZINC000059772876 KF Annotated Mild CC(=O)O[C@@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c(O)c2O)O[C@H](COC(=O)/C=C/c2ccccc2)[C@@H](O)[C@@H]1O ZINC000059772883 KF Annotated Mild CC(=O)O[C@H]1[C@H](O)[C@H](COC(=O)/C=C/c2ccc(O)cc2)O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@@H]1O ZINC000059776499 KF Annotated Anodyne CC(=O)O[C@@H]1[C@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)O[C@@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H]1O ZINC000059776514 KF Annotated Anodyne CC(=O)O[C@@H]1[C@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H]1O ZINC000059776521 KF Annotated Anodyne CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@]23C[C@H]1CO ZINC000059796318 KF Annotated Anodyne COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@H]1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000059796521 KF Annotated Bother COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@@H]1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000059796522 KF Annotated Bother C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@H](C)[C@H](C)O)[C@H](O)[C@@H]1O ZINC000059804173 KF Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(C[C@H](O)CO)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000059880538 KF Annotated Anodyne C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@]2(C)[C@H](C3=CC(=O)NC3=O)C[C@H]3O[C@]132 ZINC000059925903 KF Annotated Mild CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C[C@@H]1CC[C@H]2CCCC[C@H]2C1)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000059939793 KF Annotated Anodyne CO[C@H]([C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](O)COC(=O)c1ccccc1)n1cc(C)c(=O)[nH]c1=O ZINC000006001685 KF Annotated Anodyne CO[C@@H]([C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](O)COC(=O)c1ccccc1)n1cc(C)c(=O)[nH]c1=O ZINC000006001687 KF Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](Nc2ncc(-c3ccc(C)cc3)s2)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006001744 KF Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](Nc2ncc(-c3ccc(C)cc3)s2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006001749 KF Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](Nc2ncc(-c3ccc(C)cc3)s2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006001750 KF Annotated Anodyne CCOC(=O)[C@@H]1ON2O[C@@H](O[C@@H]3CCCC3(c3ccccc3)c3ccccc3)[C@@H](OC(C)=O)[C@H]3OC(=O)[C@@H]1[C@@H]32 ZINC000006002054 KF Annotated Anodyne C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006004140 KF Annotated Anodyne C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006004146 KF Annotated Mild C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)N=C1S[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006004150 KF Annotated Mild Cc1cc(C)c(S(=O)(=O)N(CCCN)OCCON(CCCN)S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 ZINC000006004205 KF Annotated Anodyne CC[C@@H](C)C(C(=O)N/N=C1/SCC(=O)N1c1ccccc1)C(=O)N/N=C1/SCC(=O)N1c1ccccc1 ZINC000006005276 KF Annotated Reactive CC[C@H](C)C(C(=O)N/N=C1/SCC(=O)N1c1ccccc1)C(=O)N/N=C1/SCC(=O)N1c1ccccc1 ZINC000006005278 KF Annotated Reactive O=C(/C=C1\C[C@H]2C=Nc3ccccc3C(=O)N2C1)NCCCNC(=O)/C=C1\C[C@H]2C=Nc3ccccc3C(=O)N2C1 ZINC000006018186 KF Annotated Anodyne CCOC(=O)CC[C@@H](C(=O)OCC)n1nc2ccc(Nc3c(C)[n+]([O-])c4cc(F)c(OCC)cc4[n+]3[O-])cc2n1 ZINC000006041464 KF Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(OC(C)=O)[C@H]3OC(=O)C4=CC[C@H](OC(C)=O)[C@](C)([C@@H]43)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000060044922 KF Annotated Anodyne O=[N+]([O-])c1ccc(/C=N/Nc2c([N+](=O)[O-])c(N/N=C/c3ccc([N+](=O)[O-])o3)c3[nH]c(O)nc3c2[N+](=O)[O-])o1 ZINC000060188256 KF Annotated Mild CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(S(C)(=O)=O)cc4)cn23)c1 ZINC000061903031 KF Annotated Anodyne CC(=O)OC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)C[C@H](n2cnc3c(N4CCOCC4)ncnc32)O1 ZINC000061903321 KF Annotated Anodyne COc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(Br)cc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 ZINC000061921218 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000061921594 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)c1ccccc1 ZINC000061921602 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)Oc2cc(Br)ccc2S1(=O)=O ZINC000061921604 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000061921607 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)CC1CCOCC1 ZINC000061921747 KF Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCCCCc2ccccc2)C(=O)N1CCCN1CCCC1=O ZINC000061921900 KF Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCCCCc2ccccc2)C(=O)N1CCCN1CCCC1=O ZINC000061921901 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000061922044 KF Annotated Mild COc1ccc(CN(CCCn2cnc3c(OC)ncnc32)CCCn2cnc3c(OC)ncnc32)cc1 ZINC000061922646 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccccc1F ZINC000061922762 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000061922767 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)Cc1ccccc1 ZINC000061922770 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)NC1CCCC1 ZINC000061922837 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)NC1CCCC1 ZINC000061922844 KF Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000061923268 KF Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000061923269 KF Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1 ZINC000061923727 KF Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1 ZINC000061923728 KF Annotated Anodyne CCC/C=C/c1ccc(CN2[C@H](C(C)C)C(=O)N(Cc3cn(CCOCOC)nn3)CCS2(=O)=O)cc1 ZINC000061923736 KF Annotated Anodyne CCC/C=C/c1ccc(CN2[C@@H](C(C)C)C(=O)N(Cc3cn(CCOCOC)nn3)CCS2(=O)=O)cc1 ZINC000061923737 KF Annotated Anodyne CCC/C=C/c1ccc(CN2[C@H](C)C(=O)N(Cc3cn(CCC4OCCCO4)nn3)CCS2(=O)=O)cc1 ZINC000061923750 KF Annotated Anodyne CCC/C=C/c1ccc(CN2[C@@H](C)C(=O)N(Cc3cn(CCC4OCCCO4)nn3)CCS2(=O)=O)cc1 ZINC000061923751 KF Annotated Anodyne CCC/N=C1\N(CC)C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N12 ZINC000061942203 KF Annotated Mild CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SCc3ccc(C#N)cc3)N1[C@@]2(Cc1ccccc1)C(=O)OC ZINC000061944570 KF Annotated Mild CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCC(=O)c3ccccc3)N21 ZINC000061944599 KF Annotated Anodyne CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C#N)cc3)N21 ZINC000061944602 KF Annotated Mild COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCCCN(C)C)C[C@H](C(=O)N2CCCCC2)[C@@]31C ZINC000061944915 KF Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@H](C(=O)N2CCCCC2)[C@@]31C ZINC000061944918 KF Annotated Anodyne COCCCNC(=O)C[C@@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(OC)cc4c3CCN2C1=O ZINC000061944920 KF Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(OC)cc4c3CCN2C1=O ZINC000061944923 KF Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C ZINC000061944938 KF Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C ZINC000061944941 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000061945438 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(C(F)(F)F)c2)OCc2cnnn2CCCC1=O ZINC000061945440 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000061945583 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc(C(F)(F)F)c2)OCc2cnnn2CCCC1=O ZINC000061945593 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000061945598 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F ZINC000061945740 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F ZINC000061946122 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)OCc2cnnn2CCCC1=O ZINC000061946223 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)OCc2cnnn2CCCC1=O ZINC000061946260 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F ZINC000061946357 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F ZINC000061946376 KF Annotated Anodyne C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCOCC1 ZINC000061946988 KF Annotated Anodyne C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCOCC1 ZINC000061946989 KF Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(Cl)cc1 ZINC000061947088 KF Annotated Anodyne CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccc(C)cc1 ZINC000061947102 KF Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccc(Cl)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947114 KF Annotated Anodyne CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccc(Cl)cc1 ZINC000061947129 KF Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947232 KF Annotated Anodyne C[C@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000061948323 KF Annotated Anodyne C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000061948325 KF Annotated Anodyne C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000061948346 KF Annotated Anodyne C[C@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000061948463 KF Annotated Anodyne C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000061948476 KF Annotated Anodyne C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000061948479 KF Annotated Anodyne C[C@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000061948490 KF Annotated Anodyne CCN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1 ZINC000061949095 KF Annotated Anodyne CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]31)N2C(=O)c1ccc(Br)cc1 ZINC000061949140 KF Annotated Anodyne CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Br)cc1 ZINC000061949170 KF Annotated Anodyne CN(C)CCSSC[C@H](NC(=O)[C@@H](O)c1ccc(C(F)(F)F)cc1)C(=O)NCc1ccccn1 ZINC000618007559 KF Annotated Reactive CN(C)CCSSC[C@H](NC(=O)[C@H](O)c1ccc(C(F)(F)F)cc1)C(=O)NCc1ccccn1 ZINC000618007562 KF Annotated Reactive COC(=O)C[C@@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000618007614 KF Annotated Anodyne NCCSSCCNC(=O)C1CCN(C(=O)c2c(F)cccc2I)CC1 ZINC000618007650 KF Annotated Reactive CN(C)CCSSC[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1)C(=O)NCc1ccncc1 ZINC000618007981 KF Annotated Reactive CN(C)CCSSC[C@H](NC(=O)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1)C(=O)NCc1ccncc1 ZINC000618007983 KF Annotated Reactive CN(C)CCSSC[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1)C(=O)NCc1cccnc1 ZINC000618007999 KF Annotated Reactive CN(C)CCSSC[C@H](NC(=O)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1)C(=O)NCc1cccnc1 ZINC000618008000 KF Annotated Reactive CCn1cc(C(=O)N2CCC(C(=O)NCCSSCCN(C)C)CC2)c(=O)c2ccc(C)nc21 ZINC000618008086 KF Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(F)cc2)C1 ZINC000618008145 KF Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)[C@H]2CCC(=O)N2Cc2ccc(F)cc2)C1 ZINC000618008155 KF Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)Cc2ccc(O)c(Br)c2)C1 ZINC000618008183 KF Annotated Reactive CC(C)[C@@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)N1C(=O)c2ccccc2C1=O ZINC000618008216 KF Annotated Reactive CN(C)CCSSC[C@H](NC(=O)[C@@H](O)c1ccc(C(F)(F)F)cc1)C(=O)NCc1ccncc1 ZINC000618008242 KF Annotated Reactive CN(C)CCSSC[C@H](NC(=O)[C@H](O)c1ccc(C(F)(F)F)cc1)C(=O)NCc1ccncc1 ZINC000618008244 KF Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)Cc2ccc(O)c(Br)c2)CC1 ZINC000618008290 KF Annotated Reactive CCn1cc(C(=O)N2CCC[C@@H](C(=O)NCCSSCCN(C)C)C2)c(=O)c2ccc(C)nc21 ZINC000618008322 KF Annotated Reactive CCn1cc(C(=O)N2CCC[C@H](C(=O)NCCSSCCN(C)C)C2)c(=O)c2ccc(C)nc21 ZINC000618008323 KF Annotated Reactive CN(C)CCSSC[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1)C(=O)NCc1ccccn1 ZINC000618008354 KF Annotated Reactive CN(C)CCSSC[C@H](NC(=O)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1)C(=O)NCc1ccccn1 ZINC000618008355 KF Annotated Reactive CC(C)[C@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)N1Cc2ccccc2C1=O ZINC000618008650 KF Annotated Reactive CC(C)[C@@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)N1Cc2ccccc2C1=O ZINC000618008654 KF Annotated Reactive CC(C)[C@@H](C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1)N1C(=O)c2ccccc2C1=O ZINC000618009032 KF Annotated Reactive COc1cc(CCC(=O)N2CCC(C(=O)NCCSSCCN(C)C)CC2)cc(OC)c1OC ZINC000618009060 KF Annotated Reactive CC(C)[C@H](C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1)N1Cc2ccccc2C1=O ZINC000618009069 KF Annotated Reactive CC(C)[C@@H](C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1)N1Cc2ccccc2C1=O ZINC000618009070 KF Annotated Reactive CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)c1 ZINC000618009301 KF Annotated Anodyne CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)c1 ZINC000618009307 KF Annotated Anodyne CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)[C@H](COC(C)(C)C)NC(=O)OC(C)(C)C)C1 ZINC000618012509 KF Annotated Reactive Cc1ccc(NC(=O)[C@@H]2S[C@@H]3N[C@H](CSc4nnnn4C4CCCC4)NC(=O)[C@@H]3[C@@H]2C)c(C)c1 ZINC000618012648 KF Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2S[C@@H]3N[C@H](CSc4nnnn4C4CCCC4)NC(=O)[C@@H]3[C@H]2C)c(C)c1 ZINC000618012652 KF Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2S[C@@H]3N[C@H](CSc4nnnn4C4CCCC4)NC(=O)[C@H]3[C@@H]2C)c(C)c1 ZINC000618012656 KF Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2S[C@@H]3N[C@H](CSc4nnnn4C4CCCC4)NC(=O)[C@H]3[C@H]2C)c(C)c1 ZINC000618012657 KF Annotated Anodyne CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@H](C)[C@@H]1NC(=O)[C@H]2[C@H](c3cccs3)CS[C@H]2N1 ZINC000618012884 KF Annotated Anodyne CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](N1)SC[C@@H]2c1cccs1 ZINC000618012885 KF Annotated Anodyne CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](N1)SC[C@@H]2c1cccs1 ZINC000618012886 KF Annotated Anodyne CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](N1)SC[C@H]2c1cccs1 ZINC000618012887 KF Annotated Anodyne CCN(C[C@@H]1NC(=O)[C@@H]2CC[C@H](Cl)C[C@@H]2N1)C(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000618015621 KF Annotated Reactive CCN(C[C@@H]1NC(=O)[C@@H]2CC[C@H](Cl)C[C@H]2N1)C(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000618015622 KF Annotated Reactive CCN(C[C@@H]1NC(=O)[C@@H]2CC[C@H](Cl)C[C@H]2N1)C(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000618015623 KF Annotated Reactive CCN(C[C@@H]1NC(=O)[C@@H]2CC[C@H](Cl)C[C@@H]2N1)C(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000618015624 KF Annotated Reactive CC(=O)N1CCN(Cc2cccnc2)C[C@@H](C(=O)N2CCN(C(C)C)CCCN(C(C)=O)c3cc(F)ccc3C2)C1 ZINC000618017171 KF Annotated Anodyne CC(=O)N1CCN(Cc2cccnc2)C[C@H](C(=O)N2CCN(C(C)C)CCCN(C(C)=O)c3cc(F)ccc3C2)C1 ZINC000618017173 KF Annotated Anodyne CN(C)CCSSCCC(=O)N[C@H]1CCN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C1 ZINC000618017177 KF Annotated Reactive O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CC(c2[nH]nc3ncccc23)C1 ZINC000618017251 KF Annotated Anodyne CN(C)CCSSCCNC(=O)[C@@H]1[C@@H]2C[C@H]1CN2S(=O)(=O)c1cc(Cl)c(O)c(Cl)c1 ZINC000618017286 KF Annotated Reactive CCO[C@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1C(=O)NCCSSCCN(C)C ZINC000618017609 KF Annotated Reactive C[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H](C(=O)NCCSSCCN(C)C)O1 ZINC000618017736 KF Annotated Reactive Cc1cc(S(N)(=O)=O)ccc1OCC(=O)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1 ZINC000618018163 KF Annotated Anodyne O=C1CN(C(=O)c2cnc[nH]2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](Cc2ccccc2)N1 ZINC000618018383 KF Annotated Anodyne CN(C)S(=O)(=O)c1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 ZINC000062225114 KF Annotated Anodyne CCNC(=O)OCC[C@@]1(CCC(=O)NCCCN2CCCC2=O)OOC2(O1)C1CC3CC(C1)CC2C3 ZINC000621432763 KF Annotated Reactive CCNC(=O)OCC[C@]1(CCC(=O)NCCCN2CCCC2=O)OOC2(O1)C1CC3CC(C1)CC2C3 ZINC000621432764 KF Annotated Reactive C#CCOc1ccc(C(=O)N2CCC[C@H](C(=O)NCC(=O)COc3c(F)c(F)cc(F)c3F)C2)cc1 ZINC000621477314 KF Annotated Mild CCNC(=O)O[C@@H]1CCC[C@]2(C1)OOC1(O2)[C@H]2CC3C[C@H]1CC(C(=O)NCCCNC(=O)OCc1cc(=O)c(O)c[nH]1)(C3)C2 ZINC000621478109 KF Annotated Reactive C[N+](C)(C)CC(=O)NCCOCCOCC(=O)N=C1C=CC(=C(O)NCc2ccc(Cl)cc2Cl)C=C1 ZINC000621478374 KF Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)C(=O)[C@](C)(O)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000064237751 KF Annotated Mild CN1CCN(c2nc(N/N=C\c3cc(Br)c(O)cc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000064245816 KF Annotated Mild COc1c(N2CCC[C@@H](N(C)CCN3C(=O)/C(=N\NC(N)=O)c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000064380891 KF Annotated Reactive O=C(N/N=C/c1ccc([N+](=O)[O-])o1)N1CCN(C2=NS(=O)(=O)c3ccccc3N2c2ccccc2)CC1 ZINC000064426316 KF Annotated Reactive COc1c(N2CCC[C@@H](N(C)CCN3C(=O)/C(=N\NC(N)=S)c4ccccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000064436552 KF Annotated Mild CC(=O)N1CCc2c(sc3nc(SCCCN4CCN(c5ccc6ccccc6n5)CC4)n(N)c(=O)c23)C1 ZINC000064437114 KF Annotated Anodyne Cc1c(-n2c(Cc3ccc(Cl)cc3)nn(CC(=O)NNC(=S)NCc3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C ZINC000064447528 KF Annotated Reactive COc1cc([C@H]2Oc3c(OC)c([N+](=O)[O-])c4ccc(=O)oc4c3O[C@@H]2CO[N+](=O)[O-])c([N+](=O)[O-])cc1OC ZINC000064453446 KF Annotated Bother CC(=O)N1CCc2c(sc3nc(CCCCN4CCN(c5ccc6ccccc6n5)CC4)n(N)c(=O)c23)C1 ZINC000064453611 KF Annotated Anodyne Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2sc3c(c2c1=O)CCNC3 ZINC000064453678 KF Annotated Anodyne Cc1c(-n2c(Cc3ccc(Cl)cc3)nn(Cc3nnc(S)o3)c2=O)c(=O)n(-c2ccccc2)n1C ZINC000064454151 KF Annotated Anodyne CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](N(CCCc2ccc(N(CCCl)CCCl)cc2)OC)OC1(C)C ZINC000064454500 KF Annotated Reactive CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@@H](N(CCCc2ccc(N(CCCl)CCCl)cc2)OC)OC1(C)C ZINC000064454502 KF Annotated Reactive CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccc(C(C)(C)C)cc1 ZINC000064468907 KF Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1 ZINC000064480329 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C/[C@@H](C)[C@H]3C=C[C@H](O)[C@@H](COC(=O)C/C=C/[C@H]2C)O3)cc1 ZINC000064490897 KF Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCOC)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C ZINC000064502314 KF Annotated Anodyne C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@@H]1[C@H](OCc2ccccc2)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000064503547 KF Annotated Anodyne COc1cccc(C(=O)O[C@H]2C=CC(=O)N3C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@H]23)c1 ZINC000064504009 KF Annotated Anodyne C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1OCc1ccccc1 ZINC000064512719 KF Annotated Anodyne Cn1c(S(=O)(=O)c2ccccc2F)c(S(=O)(=O)N2CCC(CNS(=O)(=O)C(F)(F)F)CC2)c2ccccc21 ZINC000064526346 KF Annotated Anodyne Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2c(F)cc(C#N)cc2F)CC2CCN(c3ncccn3)CC2)c1 ZINC000064526889 KF Annotated Mild C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1OCc1ccccc1C#N ZINC000064527805 KF Annotated Mild COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@H](C)N)n3)cc2-n2cncn2)cc(OC)c1OC ZINC000064527850 KF Annotated Anodyne CC(C)NC(=N)c1ccc2c(c1)=NC(=c1ccc(=c3ccc(=c4ccc(=C5N=c6ccc(C(=N)NC(C)C)cc6=N5)cc4)o3)cc1)N=2 ZINC000064531783 KF Annotated Anodyne Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C(=O)O)cc2)Cc2ccccc2)c1 ZINC000064539566 KF Annotated Anodyne CC1(C)CCc2c(N3CCOCC3)nc3sc4c(N(CCO)CCN5CCOCC5)ncnc4c3c2C1 ZINC000064539826 KF Annotated Anodyne Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)c(F)c2)CC2CCN(c3ncccn3)CC2)c1 ZINC000064539978 KF Annotated Mild Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2F)CC2CCN(c3ncccn3)CC2)c1 ZINC000064540182 KF Annotated Mild Cc1noc(C)c1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1 ZINC000064540789 KF Annotated Mild Cc1nc(C)c(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)s1 ZINC000064541015 KF Annotated Mild CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)C[C@@H]1/C(N)=N\OCC ZINC000064548891 KF Annotated Mild CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)C[C@H]1/C(N)=N\OCC ZINC000064548892 KF Annotated Mild CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)C[C@@H]1/C(N)=N\OC ZINC000064549705 KF Annotated Mild CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)C[C@H]1/C(N)=N\OC ZINC000064549706 KF Annotated Mild COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CNCC4=O)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064617906 KF Annotated Anodyne COC(=O)Cn1c(C(=O)N(C)C)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(OC)cc3)(C(=O)OC)[C@@H]21 ZINC000064621967 KF Annotated Anodyne CC1=CC(C)(C)[N+](CCCC(=O)NCCN2C(=O)C=CC2=O)=c2cc3c(cc21)=Cc1ccc(N(C)C)cc1C3(C)C ZINC000064625015 KF Annotated Clean in-vitro CO[C@H]1[C@@H](OCCNC(=O)OCc2ccccc2)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1OC(=O)c1ccccc1 ZINC000064634032 KF Annotated Anodyne in-vitro CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O ZINC000064658554 KF Annotated Anodyne O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H]2CCCN2C1=O)NCCO ZINC000064658588 KF Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(C[C@H](O)CO)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064672583 KF Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064691724 KF Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CNCC4=O)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064704921 KF Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064708281 KF Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2[C@H](CC(=O)C(=O)N3CCCC3)C(=O)C[C@H]2CN1C(=O)c1ccccc1 ZINC000064712182 KF Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2[C@H](CC(=O)C(=O)N3CCCC3)C(=O)C[C@H]2CN1C(=O)c1ccccc1 ZINC000064734948 KF Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000064744214 KF Annotated Anodyne COc1cc(CC(=O)NCC(=O)N(CCC(=O)O)Cc2ccc(CO)c(CO)c2)ccc1NC(=O)Nc1ccccc1C ZINC000064755024 KF Annotated Anodyne COc1cccc(/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]2C(=O)NC(=O)[C@H]2C)C(C)C)c2ccccc2)c1 ZINC000006718444 KF Annotated Anodyne CCOC(=O)c1sc(Nc2nc(N3CCNCC3)c3c(n2)N(Cc2cc(OC)c(OC)c(OC)c2)CCO3)nc1C ZINC000006733305 KF Annotated Anodyne COC[C@]1(F)CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CC[C@](F)(COC)C3)n2)C1 ZINC000653668870 KF Annotated Anodyne COC[C@@]1(F)CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CC[C@](F)(COC)C3)n2)C1 ZINC000653668871 KF Annotated Anodyne COC[C@]1(F)CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CC[C@@](F)(COC)C3)n2)C1 ZINC000653668872 KF Annotated Anodyne COC[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3CC[C@](F)(COC)C3)n2)C1 ZINC000653668873 KF Annotated Anodyne Cc1cc(S(=O)(=O)NCCCC(N)=O)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O ZINC000653682127 KF Annotated Anodyne CC(=O)NCCNS(=O)(=O)c1cnc(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)c(C)c1 ZINC000653682140 KF Annotated Anodyne Nc1ncc(-c2cc(N3CC[C@H](N4C[C@@H]5C[C@H]4CO5)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F ZINC000653684756 KF Annotated Anodyne Nc1ncc(-c2cc(N3CC[C@@H](N4C[C@@H]5C[C@H]4CO5)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F ZINC000653684757 KF Annotated Anodyne CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CC[C@H](C)C[C@H]2C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)O[C@H]1C ZINC000653693932 KF Annotated Anodyne CN(C)Cc1cc(/C=C2\CNC/C(=C\c3cc(CN(C)C)c(O)c(CN(C)C)c3)C2=O)cc(CN(C)C)c1O ZINC000653696856 KF Annotated Mild CCCC/C=C/C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O ZINC000653701058 KF Annotated Anodyne COC(=O)/C(C)=C/COc1cc(=O)oc(/C=C/C=C/C=C/[C@H]2O[C@H]3O[C@H](C)[C@](C)(O)[C@@]3(C)[C@H]2O)c1C ZINC000653703224 KF Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3C[C@@H]4CC[C@H](C3)N4C[C@H](N)C(=O)O)nc(N)n2)C(F)(F)F)n1 ZINC000653706001 KF Annotated Anodyne CCCC/C=C/C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O ZINC000653707782 KF Annotated Anodyne C=C1C[C@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46[C@H]([C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)c1ccccc1)[C@H]36)N(C)C5 ZINC000653707843 KF Annotated Mild C=C1C[C@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46[C@@H]([C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)c1ccccc1)[C@H]36)N(C)C5 ZINC000653707845 KF Annotated Mild CC1=C[C@]2(C)[C@H](O)[C@@H](O)[C@@H](O)[C@H](C)[C@@H]2[C@@H](/C=C(\C)C(=O)O)[C@@H]1/C(C)=C/C[C@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C ZINC000653707995 KF Annotated Anodyne C#CCCCC(=O)NCCOCCOCCOc1ccc(C(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1 ZINC000653708709 KF Annotated Mild N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])[C@@]12C(=O)c1ccc(Br)c3c(Br)ccc2c13 ZINC000653708714 KF Annotated Reactive N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])[C@]12C(=O)c1ccc(Br)c3c(Br)ccc2c13 ZINC000653708715 KF Annotated Reactive CC(=O)OCC(CCn1cc(C#Cc2ccc(Br)cc2)c(=O)n(C(=O)c2ccccc2)c1=O)COC(C)=O ZINC000653710210 KF Annotated Mild CC(=O)OCC(CCn1cc(C#Cc2cc(F)cc(F)c2)c(=O)n(C(=O)c2ccccc2)c1=O)COC(C)=O ZINC000653710222 KF Annotated Mild CCCCCCCCCC[C@H](O)CN(CCO)C[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714165 KF Annotated Mild CCCCCCCCCC[C@@H](O)CN(CCO)C[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714166 KF Annotated Mild CCCCCCCCCC[C@H](O)CN(CCO)C[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714167 KF Annotated Mild CCCCCCCCCC[C@@H](O)CN(CCO)C[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714168 KF Annotated Mild C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)N2CCOCC2)C1 ZINC000653714257 KF Annotated Mild CN1C(C(=O)/C=C/c2cn(CC(=O)Nc3ccc(F)cc3Br)nn2)=C(O)c2ccccc2S1(=O)=O ZINC000653715456 KF Annotated Mild S=C(SCCN1CCOCC1)N1CCN(C(=S)SSC(=S)N2CCN(C(=S)SCCN3CCOCC3)CC2)CC1 ZINC000653715483 KF Annotated Reactive COCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1 ZINC000653719590 KF Annotated Anodyne Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OC[C@@H]4CCOC4)c2)n(C)c(=O)n3C)c1 ZINC000653721438 KF Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](O)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1 ZINC000653723624 KF Annotated Anodyne COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CCOCC2)C2CCCCC2)cc(OC)c1OC ZINC000653725375 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)SCCS3)cc1 ZINC000653726467 KF Annotated Reactive CC1=NN(c2nc(C(F)(F)F)cs2)C(=O)/C1=N\Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1 ZINC000653727963 KF Annotated Mild COC(=O)[C@H](O)[C@H]1NC(=O)CN(C)C(=O)/C=C/[C@@H](CO)NC(=O)[C@@H](C)[C@H]([C@H](C)CCCCCCCCCCCC(C)C)OC1=O ZINC000653728658 KF Annotated Anodyne COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CC2)C2CCCCC2)cc(OC)c1OC ZINC000653728670 KF Annotated Anodyne O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3CCN(c4nc(=O)c5cc(C(F)(F)F)cc([N+](=O)[O-])c5s4)CC3)CS[C@H]12 ZINC000653735496 KF Annotated Bother COc1c(NC(=O)C(=O)c2ccc(OCCNC(=O)CN)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000653736003 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)N/N=C/c2ccccc2[N+](=O)[O-])SCCS3)cc1 ZINC000653737511 KF Annotated Reactive CC(C)(C)OC(=O)N[C@H]1CCc2nnc(o2)CCCCCNC(=O)CC[C@@H](C=O)NC(=O)[C@H](CC2CCCCC2)NC1=O ZINC000653737749 KF Annotated Mild COC(=O)[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)/C=C/[C@H](CO)NC(=O)[C@@H](C)[C@H]([C@@H](C)CCCCCCCCCCCC(C)C)OC1=O ZINC000653738963 KF Annotated Anodyne COC(=O)[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)/C=C/[C@H](CO)NC(=O)[C@H](C)[C@@H]([C@@H](C)CCCCCCCCCCCC(C)C)OC1=O ZINC000653738964 KF Annotated Anodyne C[C@]12CC[C@@H]3OC(=O)[C@@]45C[C@H](C[C@@H](O)[C@@H]4[C@]34CO[C@H](OC1)[C@@H]42)[C@@]1(CCC2=C(O1)[C@]13C[C@@H]2C[C@@H](O)[C@@H]1[C@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42)C5=O ZINC000653741225 KF Annotated Anodyne COC(=O)[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)/C=C/[C@H](CO)NC(=O)[C@@H](C)[C@H]([C@H](C)CCCCCCCCCCCC(C)C)OC1=O ZINC000653742632 KF Annotated Anodyne COC(=O)[C@H](O)[C@H]1NC(=O)CN(C)C(=O)/C=C/[C@@H](CO)NC(=O)[C@H](C)[C@@H]([C@@H](C)CCCCCCCCCCCC(C)C)OC1=O ZINC000653743731 KF Annotated Anodyne COc1ccccc1-c1csc2nc(N3CCN[C@@H](C(N)=O)C3)nc(N3[C@H]4CC[C@H]3CC(OC)C4)c12 ZINC000653749400 KF Annotated Anodyne CC1(C)CN(C2CN(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(N4CCC(F)(F)C4)n3)C2)CCO1 ZINC000653753082 KF Annotated Anodyne COc1ccc(COCCN(CCOc2ccccn2)c2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 ZINC000653775553 KF Annotated Clean COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3OC[C@H]4[C@H](c5ccc(O)c(OC)c5)OC[C@@]34O)cc2OC)ccc1O ZINC000653778456 KF Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(nc(C5CC5)nc4-c4ccccn4)C3)c12 ZINC000653781606 KF Annotated Anodyne Nc1cccc(-n2cc(C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5C4=O)CC3)c3cc(N)ccc32)c1 ZINC000653787729 KF Annotated Anodyne Nc1cccc(-n2cc(C(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5C4=O)CC3)c3cc(N)ccc32)c1 ZINC000653787730 KF Annotated Anodyne O=C(O)CCC(CCC(=O)O)(CCC(=O)O)NC(=O)C[C@H]1C[C@@H](CC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)C[C@@H](CC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)C1 ZINC000653795382 KF Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3C[C@@H]4C[C@H](C3)N4C[C@H](N)C(=O)O)nc(N)n2)C(F)(F)F)n1 ZINC000653798102 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2CCN(c3ccc(OC[C@@]4(C)Cn5cc([N+](=O)[O-])nc5O4)cc3)CC2)cc1 ZINC000653799907 KF Annotated Clean COc1ccc(S(=O)(=O)N2CCN(c3ccc(OC[C@@]4(C)Cn5cc([N+](=O)[O-])nc5O4)cc3)CC2)cc1 ZINC000653799913 KF Annotated Clean C[C@]1(COc2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 ZINC000653802197 KF Annotated Clean C[C@H](NC(=O)c1n[nH]c2cc(NC(=O)Nc3ccc(C(F)(F)F)c(N4CCOCC4)c3)ccc12)C(N)=O ZINC000653807486 KF Annotated Anodyne COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC4(CCN(C(=O)c5ccccc5)CC4)C3)c12 ZINC000653808455 KF Annotated Anodyne COc1cc([C@@H]2C3=C(COC3=O)N(CCN3CCOCC3)c3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000653821702 KF Annotated Anodyne COc1cc([C@H]2C3=C(COC3=O)N(CCN3CCOCC3)c3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000653821703 KF Annotated Anodyne COc1cc(Br)ccc1OCCN[C@@H](C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2 ZINC000653835837 KF Annotated Anodyne COc1cc(Br)ccc1OCCN[C@H](C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2 ZINC000653835838 KF Annotated Anodyne C/C=C(\C)C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]2(C)[C@@H]3CC4=C5[C@H](/C(=C(\C)C(=O)OC)C(=O)[C@H](O)[C@@]5(C)[C@@H]5C[C@H]45)[C@@]34OC(=O)C(COC(=O)CCC(=O)O)=C4C[C@@H]12 ZINC000653836206 KF Annotated Mild C=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1[C@@H](OC(C)=O)C1=C(C)C(=O)O[C@@]13C1=C4[C@](O)(C[C@H]32)[C@H]2C[C@H]2[C@]4(C)[C@@H](O)C(=O)/C1=C(/C)C(=O)OC ZINC000653837612 KF Annotated Mild C=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(C)C(=O)O[C@@]13[C@@H]1C4=C([C@H]5C[C@H]5[C@]4(C)[C@@H](O)C(=O)/C1=C(/C)C(=O)OC)[C@H](O)[C@@H]23 ZINC000653838523 KF Annotated Mild Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC/C(=N\OCc5ccccc5)[C@H](N)C4)nc32)c(F)cc1F ZINC000653843513 KF Annotated Mild Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC/C(=N\OCc5ccccc5)[C@@H](N)C4)nc32)c(F)cc1F ZINC000653843514 KF Annotated Mild C[C@]1(CN)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)C/C1=N\OCc1ccccc1 ZINC000653845067 KF Annotated Mild C[C@@]1(CN)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)C/C1=N\OCc1ccccc1 ZINC000653845068 KF Annotated Mild C[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(F)cc2)C1=O ZINC000653846242 KF Annotated Mild C[C@@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(F)cc2)C1=O ZINC000653846246 KF Annotated Mild Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC/C(=N\OCc5ccccc5)[C@@H](O)C4)nc32)c(F)cc1F ZINC000653846280 KF Annotated Mild Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC/C(=N\OCc5ccccc5)[C@H](O)C4)nc32)c(F)cc1F ZINC000653846285 KF Annotated Mild NCCC(=O)c1cccc2c1N[C@H](CNC(=O)c1cc(Br)c(Br)[nH]1)[C@@H](c1cnc(N)[nH]1)O2 ZINC000653847651 KF Annotated Anodyne C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCCN2CCOCC2)n3C)cc1 ZINC000653853998 KF Annotated Anodyne O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccn1)NNS(=O)(=O)c1ccc(Br)cc1 ZINC000653857954 KF Annotated Reactive CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(=O)N[C@@H](C)C(=O)O ZINC000653859664 KF Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C)C)C(=O)N[C@@H](C)C(=O)O ZINC000653859665 KF Annotated Anodyne COc1ccc(CN(CC(N)=O)C(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(CCCCN)C(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(Cc2ccc(OC)cc2)C(=O)CNCCCCN)cc1 ZINC000653861055 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1csc(=S)s1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000653861159 KF Annotated Clean C=C1[C@H](OC(=O)c2ccccc2)[C@@H](O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@]2(OC(C)=O)[C@@H]([C@H]1OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@](C)(O)[C@H]2O ZINC000653873443 KF Annotated Mild C=CCSSCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000653873772 KF Annotated Reactive CC(C)CN(CC(=O)N(CC(N)=O)[C@@H](C)c1ccccc1)C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(CC(C)C)C(=O)CNCCCCN)[C@@H](C)c1ccccc1 ZINC000653876700 KF Annotated Anodyne COC(=O)CCC(=O)Oc1cc2c3c(n(CCCN4CCOCC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000653882300 KF Annotated Clean COc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OC(=O)N(C)C)C(=O)c1cc2c(cc1-3)OCO2 ZINC000653882369 KF Annotated Clean COc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OC(C)=O)C(=O)c1cc2c(cc1-3)OCO2 ZINC000653882391 KF Annotated Clean CC(C)(C)c1ccc2occ(/C=N/Nc3nc4c(c(N5CCOCC5)n3)CS(=O)(=O)CC4)c(=O)c2c1 ZINC000653884741 KF Annotated Mild NCCc1cc(F)cc(C(=O)N2CCN(C(=O)c3cnc(O[C@H]4CCNC4)c(-c4ccc(F)cc4)c3)CC2)c1 ZINC000653888074 KF Annotated Anodyne O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1 ZINC000653888091 KF Annotated Anodyne CCN(C(=O)CO)[C@H]1CN(C(=NC#N)Nc2ccc3c(c2)OC(F)(F)O3)N=C1c1ccc(Cl)cc1 ZINC000653889552 KF Annotated Mild CCN(C(=O)CO)[C@@H]1CN(C(=NC#N)Nc2ccc3c(c2)OC(F)(F)O3)N=C1c1ccc(Cl)cc1 ZINC000653889556 KF Annotated Mild O=c1c(F)cn(Cc2cn(Cc3ccccc3Cl)nn2)c(=O)n1Cc1cn(Cc2ccccc2Cl)nn1 ZINC000653895428 KF Annotated Anodyne CCc1cccn(-c2ccc(-c3cc4cnc(NC)nc4n(C[C@H]4CNCCO4)c3=O)c(Cl)c2)c1=O ZINC000653899299 KF Annotated Anodyne COc1cc2c3c(n(CCCN4CCOCC4)c(=O)c2cc1OC(=O)N(C)C)-c1cc2c(cc1C3=O)OCO2 ZINC000653901854 KF Annotated Clean COc1cc2c3c(n(CCCN4CCOCC4)c(=O)c2cc1OC(C)=O)-c1cc2c(cc1C3=O)OCO2 ZINC000653907577 KF Annotated Clean COC(=O)CCC(=O)Oc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OC)C(=O)c1cc2c(cc1-3)OCO2 ZINC000653907635 KF Annotated Clean C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3[C@H](O)C=C3[C@@H]5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000653918643 KF Annotated Anodyne CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cccc(F)c3)c(=O)c2O[C@@H]2CCC(F)(F)C2)CC1 ZINC000066066242 KF Annotated Anodyne CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cccc(F)c3)c(=O)c2O[C@H]2CCC(F)(F)C2)CC1 ZINC000066066243 KF Annotated Anodyne CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cc(F)cc(F)c3)c(=O)c2O[C@@H]2CC[C@H](F)C2)CC1 ZINC000066066244 KF Annotated Anodyne CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cc(F)cc(F)c3)c(=O)c2O[C@H]2CC[C@H](F)C2)CC1 ZINC000066066245 KF Annotated Anodyne CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cc(F)cc(F)c3)c(=O)c2O[C@@H]2CC[C@@H](F)C2)CC1 ZINC000066066246 KF Annotated Anodyne CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cc(F)cc(F)c3)c(=O)c2O[C@H]2CC[C@@H](F)C2)CC1 ZINC000066066247 KF Annotated Anodyne CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cc(F)cc(F)c3)c(=O)c2O[C@@H]2CCC(F)(F)C2)CC1 ZINC000066066248 KF Annotated Anodyne CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cc(F)cc(F)c3)c(=O)c2O[C@H]2CCC(F)(F)C2)CC1 ZINC000066066249 KF Annotated Anodyne CCCCCCCCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC=N[C@@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066078531 KF Annotated Mild CCCCCCCCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@@H]4C(=O)NC=N[C@@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066078533 KF Annotated Mild CCCCCCCCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC=N[C@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066078536 KF Annotated Mild CCCCCCCCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@@H]4C(=O)NC=N[C@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066078537 KF Annotated Mild Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(O[C@H]2C[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O2)cccc1C3=O ZINC000066080294 KF Annotated Clean in-vitro CCOCCCNc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O ZINC000066098804 KF Annotated Anodyne CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\NC(=S)NOC)c5cc(C)ccc54)[C@H](C)C3)c(F)c21 ZINC000066102302 KF Annotated Mild CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nnc(-c5ccc([N+](=O)[O-])o5)s4)CC3)c(F)c2)C(=O)O1 ZINC000066112242 KF Annotated Bother CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000066112609 KF Annotated Anodyne CCN1C(NC[C@H]2CN(c3ccc(N4CCSCC4)c(F)c3)C(=O)O2)=NS(=O)(=O)c2ccccc21 ZINC000066124129 KF Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCc2ccc(OC)c(OC)c2)C[C@H](C(=O)N2CCOCC2)[C@@]31C ZINC000066124339 KF Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCc2ccc(OC)c(OC)c2)C[C@H](C(=O)N2CCOCC2)[C@@]31C ZINC000066124341 KF Annotated Anodyne CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C(=O)OC)cc3)N21 ZINC000066124570 KF Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCc2ccco2)C[C@H](C(=O)N2CCOCC2)[C@@]31C ZINC000066129179 KF Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCc2ccco2)C[C@H](C(=O)N2CCOCC2)[C@@]31C ZINC000066129181 KF Annotated Anodyne CC#CCN1c2ccccc2[C@@]23CCC(=O)N(CCCOC(C)C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000066129197 KF Annotated Anodyne CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000066129219 KF Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O ZINC000066129268 KF Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000066129369 KF Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)c2ccc(C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000066129679 KF Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000066136367 KF Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O ZINC000066136376 KF Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O ZINC000066136377 KF Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC)cc1 ZINC000066138693 KF Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)COc1ccccc1 ZINC000066138905 KF Annotated Anodyne CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NC(C)(C)C)C(=O)N1CC3 ZINC000066139007 KF Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23CCC(=O)N(Cc2cc(OC)c(OC)c(OC)c2)C3=N1 ZINC000066148038 KF Annotated Anodyne C=CCN1c2ccccc2[C@]23CCC(=O)N(CCc4ccccn4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13 ZINC000066148425 KF Annotated Mild C=CCN1c2ccccc2[C@@]23CCC(=O)N(CCc4ccccn4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13 ZINC000066148428 KF Annotated Mild C=CCN1c2ccccc2[C@@]23CCC(=O)N(CCc4ccccn4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000066148430 KF Annotated Anodyne CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C ZINC000066148735 KF Annotated Anodyne COCCN1C(=O)CC[C@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@@H]2N(Cc1ccccc1)c1ccccc13 ZINC000066148865 KF Annotated Anodyne COCCN1C(=O)CC[C@@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@H]2N(Cc1ccccc1)c1ccccc13 ZINC000066148867 KF Annotated Anodyne COCCN1C(=O)CC[C@]23C1=NC(C(=O)OC)=C(C(=O)OC)[C@H]2N(Cc1ccccc1)c1ccccc13 ZINC000066148870 KF Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)C2CCCCC2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000066156715 KF Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@H](CO)N(C(=O)CC(C)C)C3=N1 ZINC000066156901 KF Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@]23C[C@@H](CO)N(C(=O)CC(C)C)C3=N1 ZINC000066156905 KF Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@]23C[C@H](CO)N(C(=O)CC(C)C)C3=N1 ZINC000066156907 KF Annotated Anodyne NC(=O)CNC(=O)[C@@H]1CCCN1Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1 ZINC000066156924 KF Annotated Anodyne CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000066157154 KF Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000066157156 KF Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000066157250 KF Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000066157462 KF Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000066166049 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O ZINC000066166145 KF Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SCc3ccc(C(=O)OC)cc3)N1[C@@]2(Cc1ccccc1)C(=O)OC ZINC000066166851 KF Annotated Anodyne Cc1ccc(NC(=O)c2[nH]cnc2C(=O)NCCCNC(=O)c2nc[nH]c2C(=O)Nc2ccc(C)cc2)cc1 ZINC000066167141 KF Annotated Anodyne C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCCCC1 ZINC000066167204 KF Annotated Anodyne CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCc2ccco2)C(=O)N1CC3 ZINC000066167251 KF Annotated Anodyne CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@]23C[C@@H]1C(=O)OC ZINC000066167267 KF Annotated Anodyne CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@@]23C[C@H]1C(=O)OC ZINC000066167268 KF Annotated Anodyne CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(Cc4ccccc4)c4ccccc4[C@@]23C[C@@H]1C(=O)OC ZINC000066167269 KF Annotated Anodyne COC(=O)[C@H](CSSC[C@H](NCCC(=O)c1ncc(C)s1)C(=O)OC)NCCC(=O)c1ncc(C)s1 ZINC000066252365 KF Annotated Reactive COC(=O)[C@@H](CSSC[C@H](NCCC(=O)c1ncc(C)s1)C(=O)OC)NCCC(=O)c1ncc(C)s1 ZINC000066252366 KF Annotated Reactive COC(=O)[C@@H](CSSC[C@@H](NCCC(=O)c1ncc(C)s1)C(=O)OC)NCCC(=O)c1ncc(C)s1 ZINC000066252367 KF Annotated Reactive C=CCCCCn1cc(CN(CC=C)C(=O)CO[C@H]2O[C@H](COCC=C)[C@H](OCC=C)[C@H](O)[C@H]2OCC=C)nn1 ZINC000066258980 KF Annotated Mild Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@H](Cc3ccc(O)cc3)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000066258990 KF Annotated Mild CSCC[C@@H]1C(=O)O[C@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N21 ZINC000066258991 KF Annotated Mild O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCCOCCCCOCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000066263501 KF Annotated Bother C[C@@H]1O[C@@H](O[C@@]2(C)CC(=O)[C@]3(O)C4=C(C=C[C@]3(O)C2)C(=O)c2c(ccc([C@H]3CC[C@H](O[C@H]5C=CC(=O)[C@H](C)O5)[C@@H](C)O3)c2O)C4=O)C=CC1=O ZINC000067829151 KF Annotated Mild in-vitro CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000067911572 KF Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC/C2=C\[C@H]3[C@@H](C[C@H](OC(=O)/C=C/c4cn(C)cn4)[C@]4(C)C=C[C@@]2(O)O4)C(C)=CC[C@@H]3C(C)C)OC[C@@H](O)[C@H]1O ZINC000067957779 KF Annotated Anodyne CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(C)(C)C)S(=O)(=O)c1cccs1 ZINC000068014388 KF Annotated Anodyne CC(=O)O/C1=C(/C)[C@@H](OC(C)=O)C[C@H](O)/C(CO)=C/[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@H]1OC(C)=O)C2(C)C ZINC000070454129 KF Annotated Anodyne in-vitro biogenic CC(=O)OC/C1=C\[C@H](O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)/C(OC(C)=O)=C(\C)[C@@H](OC(C)=O)C[C@@H]1O)C2(C)C ZINC000070454130 KF Annotated Anodyne in-vitro biogenic C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](/C=C/C=C/CCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@H]14)O2 ZINC000070454166 KF Annotated Mild in-vitro biogenic COC1=C(C)[C@]2(O)CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@@H]([C@@H]1OC(=O)c1cc(OC)c4c(c1)OCO4)[C@@]32C ZINC000070454196 KF Annotated Anodyne in-vitro biogenic C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(C)=O)[C@H]2OC(C)=O ZINC000070454215 KF Annotated Mild in-vitro biogenic C/C=C/c1cc(=O)c2c(C)cc(OC)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)c2o1 ZINC000070454423 KF Annotated Anodyne in-vitro biogenic C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000070454587 KF Annotated Mild in-vitro biogenic C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@@H](O)[C@@H]2OC(=O)c1ccccc1 ZINC000070454699 KF Annotated Mild in-vitro biogenic COC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)OC)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1 ZINC000070454962 KF Annotated Clean in-vitro biogenic Oc1ccc2c(c1)OC[C@@]1(Cc3cc(O)c(O)cc3-2)O[C@@H](O)[C@@]2(COc3cc(O)ccc3-c3cc(O)c(O)cc3C2)O[C@@H]1O ZINC000070457363 KF Annotated Clean in-vitro biogenic O=C(CNC(=O)c1cccc(Br)c1)NN/C=C1\C=C(Br)C=C(Br)C1=O ZINC000070460387 KF Annotated Reactive CCCCCCCCCCCCOC(=O)[C@@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1 ZINC000070462990 KF Annotated Mild CCCCCCCCCCCCOC(=O)[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1 ZINC000070462991 KF Annotated Mild CCCCCCCCCCCCOC(=O)[C@@H]1CC[C@@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1 ZINC000070462992 KF Annotated Mild CCCCCCCCCCCCOC(=O)[C@H]1CC[C@@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1 ZINC000070462993 KF Annotated Mild CCN(CC)CCN(C)/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](O)CC[C@H]12 ZINC000070463520 KF Annotated Mild [C-]#[N+]c1ccc2c(c1)C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccccn1)CN2Cc1cncn1C ZINC000070494044 KF Annotated Anodyne [C-]#[N+]c1ccc2c(c1)C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccccn1)CN2Cc1cncn1C ZINC000070494045 KF Annotated Anodyne [C-]#[N+]c1ccc2c(c1)C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c1cccnc1)CN2Cc1cncn1C ZINC000070494046 KF Annotated Anodyne [C-]#[N+]c1ccc2c(c1)C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c1cccnc1)CN2Cc1cncn1C ZINC000070494047 KF Annotated Anodyne [C-]#[N+]c1ccc2c(c1)C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccncc1)CN2Cc1cncn1C ZINC000070494048 KF Annotated Anodyne [C-]#[N+]c1ccc2c(c1)C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccncc1)CN2Cc1cncn1C ZINC000070494049 KF Annotated Anodyne CNC(=O)c1ccc(C(=O)/N=C(\Nc2ccc3oc(C)cc3c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cn1 ZINC000070707397 KF Annotated Mild CCN(CCNC(=O)c1ccc2cncc(I)c2n1)CCOc1cccnc1F ZINC000071294226 KF Annotated Anodyne C=CC[C@H]1C[C@]2(O)C[C@H](C(C)(C)O)OC2=C(CC2=C3O[C@@H](C(C)(C)O)C[C@@]3(O)C[C@H](CC=C)C2=O)C1=O ZINC000071294860 KF Annotated Mild COc1cc(O)c2c(c1Br)C(=O)OCCNCC(=S)N[C@H](c1nc(C)no1)CSC2 ZINC000071295170 KF Annotated Anodyne CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOc1cccnc1F ZINC000071295173 KF Annotated Anodyne NC(=O)c1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C2CC2)cc1 ZINC000071295204 KF Annotated Anodyne CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCNc1cccc(F)n1 ZINC000071295360 KF Annotated Anodyne C=CCC1=C[C@]2(O)C[C@H](C(C)(C)O)OC2=C(CC2=C3O[C@@H](C(C)(C)O)C[C@@]3(O)C=C(CC=C)C2=O)C1=O ZINC000071295711 KF Annotated Mild CCCCCC(=O)Oc1cc2c(c(OC(C)=O)c1OC)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC2=O ZINC000071296052 KF Annotated Anodyne COc1cc(O)c2c(c1Br)C(=O)O[C@H](c1ccccc1)C(=O)NCC(=O)N[C@H](c1nc(C)no1)CSC2 ZINC000071296309 KF Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@]2(CCN(c3ncnc4[nH]nc(C)c34)C2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000071296471 KF Annotated Anodyne O=C(O)CN1CN(Cc2ccc(Br)cc2F)S(=O)(=O)c2cc(Br)cnc21 ZINC000071316489 KF Annotated Anodyne COc1cccc2cc(CSc3nc4cncnc4n3[C@@H]3O[C@H](CO)[C@@H]4OC(C)(C)O[C@@H]43)c(=O)oc12 ZINC000071316524 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](n2c(SCc3cc4cc(C)ccc4oc3=O)nc3cncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000071316637 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](n2c(SCc3cc4cc(F)ccc4oc3=O)nc3cncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000071317257 KF Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@]2(CCc3cc(C(N)=O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000071317814 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](n2c(SCc3cc4ccccc4oc3=O)nc3cncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000071319121 KF Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000071329262 KF Annotated Anodyne COc1cccc2cc(CSc3nc4cncnc4n3[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c(=O)oc12 ZINC000071329463 KF Annotated Anodyne COc1cc(O)c2c(c1Br)C(=O)OCC(=S)NCC(=S)N[C@H](c1nc(C)no1)CSC2 ZINC000071329482 KF Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000071329542 KF Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1Cl ZINC000071329548 KF Annotated Anodyne COc1cc(O)c2c(c1Br)C(=O)OCCN(C(=O)C(C)(C)C)CC(=O)N[C@H](c1nc(C)no1)CSC2 ZINC000071330358 KF Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@]2(CCc3cc4c(cc3O2)CNC4=O)C1)S(=O)(=O)c1c(C)cccc1C ZINC000071330803 KF Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C ZINC000071330979 KF Annotated Anodyne CN(C)C(=NCCCC[C@H](N)C(=O)N[C@@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)C(N)=O)N(C)C ZINC000071331151 KF Annotated Mild CCOCCOc1nn(-c2ccccc2)c(=O)c(OCCOCC)c1N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000071331307 KF Annotated Anodyne NCCCC[C@@H]1NC(=O)N([C@@H](Cc2c(Sc3ccccc3[N+](=O)[O-])[nH]c3ccccc23)C(N)=O)C1=O ZINC000071331756 KF Annotated Bother CN(C)C(=NCCCC[C@@H]1NC(=O)N([C@@H](Cc2c(Sc3ncccc3[N+](=O)[O-])[nH]c3ccccc23)C(N)=O)C1=O)N(C)C ZINC000071340573 KF Annotated Mild CNC(=O)Nc1cc(Br)cc(N/C(O)=N/S(=O)(=O)c2cc(C)c(CCOC)s2)n1 ZINC000071410826 KF Annotated Mild C[N+](C)(C)CCCC[C@@H]1NC(=O)N([C@@H](Cc2c(Sc3ncccc3[N+](=O)[O-])[nH]c3ccccc23)C(N)=O)C1=O ZINC000071411149 KF Annotated Bother CCOCCOc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)nn(-c2ccccc2)c1=O ZINC000071418542 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000072100150 KF Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000072100151 KF Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000072102113 KF Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000072102114 KF Annotated Anodyne NC1=C2C(=O)C(/C=C/c3ccccc3)=C(S(=O)(=O)O)C=C2C=C(S(=O)(=O)O)/C1=N\Nc1ccc([N+](=O)[O-])cc1 ZINC000072102210 KF Annotated Mild CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1 ZINC000072102311 KF Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1 ZINC000072102312 KF Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1 ZINC000072104345 KF Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1 ZINC000072104346 KF Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072104555 KF Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072104556 KF Annotated Anodyne COc1ccc(-c2ccc(CN3[C@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cc1OC ZINC000072104744 KF Annotated Anodyne COc1ccc(-c2ccc(CN3[C@@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cc1OC ZINC000072104745 KF Annotated Anodyne CCCc1ccccc1O[C@H]1C[C@H](C(=O)N[C@H](CCSC)C(=O)OC)N(C/C=C/[C@@H](N)CS)C1 ZINC000072106076 KF Annotated Mild C=C1/C=C/[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)CC(C)C)[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000072106174 KF Annotated Reactive C=C1/C=C\C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000072107550 KF Annotated Mild CC1(C)Oc2cc(O)ccc2[C@@H]2C1=CCn1c(=O)n(-c3ccccc3I)c(=O)n12 ZINC000072108434 KF Annotated Anodyne CC1(C)Oc2cc(O)ccc2[C@H]2C1=CCn1c(=O)n(-c3ccccc3I)c(=O)n12 ZINC000072108435 KF Annotated Anodyne O=C1N[C@H](CN2CCN(c3ccccc3)CC2)[C@@H](COC(=O)c2ccccc2I)O1 ZINC000072108656 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12 ZINC000072112440 KF Annotated Anodyne in-vitro C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)Nc6nccs6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072113969 KF Annotated Mild CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)[C@H](c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C ZINC000072113998 KF Annotated Anodyne CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)[C@@H](c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C ZINC000072113999 KF Annotated Anodyne C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)NC6CCCC6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072114035 KF Annotated Mild COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccsc3)CC2)c(OC)c1OC ZINC000072114723 KF Annotated Anodyne COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3cccs3)CC2)c(OC)c1OC ZINC000072115043 KF Annotated Anodyne C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)Nc6ccc(CO)cc6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072115245 KF Annotated Mild CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCC(=O)N(CCCN)C[C@@H](O)CCN)[C@]5(CCC[C@@H](C)O5)N=C(N2)N34)O1 ZINC000072115247 KF Annotated Anodyne C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)Nc6cccc(CO)c6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072115258 KF Annotated Mild C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)Nc6ccncc6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072115279 KF Annotated Mild C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)Nc6ccccn6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072115299 KF Annotated Mild C[C@H]1C(CN2c3cccc4c(CC[N+]56CC[N+](Cc7ccccc7)(CC5)CC6)ccc(c34)S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072115300 KF Annotated Bother C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)Nc6ccc(CCO)cc6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072115308 KF Annotated Mild COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccccc3[N+](=O)[O-])CC2)c(OC)c1OC ZINC000072116408 KF Annotated Bother CCS(=O)(=O)N1CCN(C(=O)CCc2cc(-c3ccc(C)cc3)n(-c3ccc(Cl)nn3)n2)CC1 ZINC000072116541 KF Annotated Anodyne O=C(CCc1cc(-c2ccc(F)cc2)n(-c2ccc(Cl)nn2)n1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000072118420 KF Annotated Anodyne O=C(CCc1cc(-c2ccc(F)cc2)n(-c2ccc(Cl)nn2)n1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000072118421 KF Annotated Anodyne COc1ccc(CN2CCN(CCCOc3ccc(C(=O)N=C(N)N)cc3NS(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC ZINC000072118618 KF Annotated Mild C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)Nc6cccnc6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072119031 KF Annotated Mild COc1cc(/C(=C2/O[C@@H]([C@H](O)CO)[C@H]3OC(C)(C)O[C@@H]23)c2cccc([N+](=O)[O-])c2)cc(OC)c1OC ZINC000072119611 KF Annotated Bother COc1cc(C(=C2O[C@@H]([C@H](O)CO)[C@H]3OC(C)(C)O[C@@H]23)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000072119757 KF Annotated Anodyne CC(=O)OC[C@]12[C@@H](OC(=O)c3ccoc3)C[C@@H]3[C@@H](OC(=O)c4ccoc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000072120072 KF Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000072120603 KF Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000072120604 KF Annotated Anodyne O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H]2CCCN2C1=O)NCCO ZINC000072121291 KF Annotated Anodyne CCOC(=O)N/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@@H]12 ZINC000072121399 KF Annotated Reactive CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@@H]12 ZINC000072121400 KF Annotated Reactive CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(F)cc1 ZINC000072122020 KF Annotated Anodyne COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(=O)c4cccc5ccccc45)N3C(=O)[C@H](C2)N1C ZINC000072122178 KF Annotated Mild CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000072122976 KF Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000072122977 KF Annotated Anodyne C/C(=C\COc1c2ccoc2cc2oc(=O)ccc12)CC[C@@H](OC(=O)C[C@@](C)(O)CC(=O)OC[C@H]1O[C@@H](OC(C)C)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O ZINC000072123799 KF Annotated Anodyne C/C(=C\COc1c2ccoc2cc2oc(=O)ccc12)CC[C@@H](OC(=O)C[C@](C)(O)CC(=O)OC[C@H]1O[C@@H](OC(C)C)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O ZINC000072123800 KF Annotated Anodyne CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4ccc(Br)cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000072127046 KF Annotated Mild CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072127657 KF Annotated Anodyne CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072127724 KF Annotated Anodyne CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072127753 KF Annotated Anodyne C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4ccc(Br)cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000072128014 KF Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1 ZINC000072128615 KF Annotated Anodyne CCCCCCC[C@H](CC(=O)N[C@H]1CCCCN(O)C1=O)OC(=O)[C@H](CCCCN(O)C=O)NC(=O)[C@H]1COC(c2ccccc2O)=N1 ZINC000072128646 KF Annotated Mild CCCCCCC[C@@H](CC(=O)N[C@H]1CCCCN(O)C1=O)OC(=O)[C@H](CCCCN(O)C=O)NC(=O)[C@H]1COC(c2ccccc2O)=N1 ZINC000072128655 KF Annotated Mild CCCCCCC[C@H](CC(=O)N[C@H]1CCCCN(O)C1=O)OC(=O)[C@H](CCCCN(O)C=O)NC(=O)[C@@H]1COC(c2ccccc2O)=N1 ZINC000072129840 KF Annotated Mild CCCCCCC[C@@H](CC(=O)N[C@H]1CCCCN(O)C1=O)OC(=O)[C@H](CCCCN(O)C=O)NC(=O)[C@@H]1COC(c2ccccc2O)=N1 ZINC000072129923 KF Annotated Mild COc1c(N2CCC[C@@H](N(C)CCN3C(=O)/C(=N\NC(N)=S)c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000072130117 KF Annotated Mild CC(=O)OC[C@H]1O[C@@H](n2c(SCc3cc4cc(Br)cc(Br)c4oc3=O)nc3cncnc32)[C@H](O)[C@@H]1O ZINC000072131719 KF Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C#N)cc2)C3=N1 ZINC000072134219 KF Annotated Mild O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H]2CCCN2C1=O)NCCO ZINC000072135783 KF Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(F)nc4)cc3)[C@H](CC(C)C)C2=O)nn1 ZINC000072135839 KF Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(F)nc4)cc3)[C@@H](CC(C)C)C2=O)nn1 ZINC000072135840 KF Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000072136121 KF Annotated Anodyne Cc1cccc(CN2CCN([C@@H]3CN(Cc4cn(Cc5ccccc5C(F)(F)F)nn4)S(=O)(=O)C3)CC2)c1 ZINC000072136181 KF Annotated Anodyne Cc1cccc(CN2CCN([C@H]3CN(Cc4cn(Cc5ccccc5C(F)(F)F)nn4)S(=O)(=O)C3)CC2)c1 ZINC000072136182 KF Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@H](C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072136198 KF Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@@H](C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072136199 KF Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(F)cc4)cc3)[C@H](C(C)C)C2=O)nn1 ZINC000072136272 KF Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(F)cc4)cc3)[C@@H](C(C)C)C2=O)nn1 ZINC000072136273 KF Annotated Anodyne CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000072136569 KF Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000072136570 KF Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(F)cc1 ZINC000072136658 KF Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(F)cc1 ZINC000072136659 KF Annotated Anodyne COc1ccc(-c2ccc(CN3[C@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cn1 ZINC000072136710 KF Annotated Anodyne COc1ccc(-c2ccc(CN3[C@@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cn1 ZINC000072136711 KF Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000072136862 KF Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O ZINC000072137495 KF Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000072137516 KF Annotated Anodyne COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@@]2(CC(C)C)NC(=O)c2ccccc2)[C@H](C)n2c(=O)n(-c4ccccc4)c(=O)n2[C@@H]3C1 ZINC000072137645 KF Annotated Mild COc1ccc(COC(=O)N/N=C2/C[C@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]23)cc1 ZINC000072137723 KF Annotated Reactive COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]23)cc1 ZINC000072137724 KF Annotated Reactive CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C ZINC000072137741 KF Annotated Anodyne CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(F)cc1 ZINC000072137758 KF Annotated Anodyne COc1ccc(-c2ccc(CN3[C@H](C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072137954 KF Annotated Anodyne COc1ccc(-c2ccc(CN3[C@@H](C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072137955 KF Annotated Anodyne CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](/C=C/c1ccccc1)N1C(=O)CN(Cc3ccccn3)C(=O)[C@@]21Cc1ccccc1 ZINC000072137964 KF Annotated Anodyne O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H]2CCCN2C1=O)NCCO ZINC000072138153 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000072138195 KF Annotated Mild COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4cccc(CO)c4)cc3)[C@H](CC(C)C)C2=O)nn1 ZINC000072138279 KF Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4cccc(CO)c4)cc3)[C@@H](CC(C)C)C2=O)nn1 ZINC000072138280 KF Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1 ZINC000072138284 KF Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1 ZINC000072138285 KF Annotated Anodyne CC[C@@H](C)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(-c2cn([C@@H](C)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)nn1 ZINC000072138604 KF Annotated Anodyne CC[C@@H](C)[C@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(-c2cn([C@@H](C)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)nn1 ZINC000072138605 KF Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4cccc(N(C)C)c4)cc3)[C@H](C(C)C)C2=O)nn1 ZINC000072139424 KF Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4cccc(N(C)C)c4)cc3)[C@@H](C(C)C)C2=O)nn1 ZINC000072139425 KF Annotated Anodyne CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072139819 KF Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCN2CCOCC2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C ZINC000072139853 KF Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCCN2CCOCC2)C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]31C ZINC000072139854 KF Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(OC)cc4)cc3)[C@H](C(C)C)C2=O)nn1 ZINC000072139860 KF Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(OC)cc4)cc3)[C@@H](C(C)C)C2=O)nn1 ZINC000072139861 KF Annotated Anodyne CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072139962 KF Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000072140766 KF Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000072140767 KF Annotated Anodyne COc1cccc(-c2ccc(CN3[C@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)c1OC ZINC000072140885 KF Annotated Anodyne COc1cccc(-c2ccc(CN3[C@@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)c1OC ZINC000072140886 KF Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](C)C2=O)nn1 ZINC000072140890 KF Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](C)C2=O)nn1 ZINC000072140891 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)NC4CCCC4)C[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@@]3(O)C2)cc1 ZINC000072140896 KF Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072141226 KF Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072141227 KF Annotated Anodyne CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072141278 KF Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)c2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000072141480 KF Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccccc4)cc3)[C@H](C(C)C)C2=O)nn1 ZINC000072141610 KF Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccccc4)cc3)[C@@H](C(C)C)C2=O)nn1 ZINC000072141613 KF Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000072142306 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3N(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@H](OC(=O)NC4CCCC4)[C@@]3(O)C2)cc1 ZINC000072142420 KF Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12 ZINC000072142462 KF Annotated Anodyne in-vitro C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)CCN1CCCCC1 ZINC000072142882 KF Annotated Anodyne COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@]2(CC(C)C)NC(=O)c2ccccc2)[C@H](C)n2c(=O)n(-c4ccccc4)c(=O)n2[C@@H]3C1 ZINC000072147715 KF Annotated Mild Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2c(F)c(F)c(C#N)c(F)c2F)CC2CCN(c3ncccn3)CC2)c1 ZINC000072148901 KF Annotated Mild C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4ccc(C(F)(F)F)cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000072150258 KF Annotated Mild CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4ccc(C(F)(F)F)cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000072151432 KF Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc4c(c2)OCCN4C)C3=N1 ZINC000072152729 KF Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C3=N1 ZINC000072152769 KF Annotated Bother COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CNCC4=O)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000072157046 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@H](Oc2cc(C)cc3c2C(=O)C=C(c2c(C)cc4c(c2O)C(=O)C=CC4=O)C3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000072169819 KF Annotated Mild CC(=O)OC[C@H]1O[C@@H](Oc2cc(C)cc3c2C(=O)C=C(c2c(C)cc4c(c2O)C(=O)C=CC4=O)C3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000072169820 KF Annotated Mild COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5CNC[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072171015 KF Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5CNC[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072171016 KF Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5O[C@H](CO)C[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072172059 KF Annotated Anodyne COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(C=O)cc4[C@H]3CO)cc2OC)ccc1O ZINC000072172188 KF Annotated Anodyne O=C(O)CCNc1sc2c(c1Cc1nnc(SCC(=O)NNC(=O)CCl)n1NC(=O)c1ccccc1)CCCC2 ZINC000072173075 KF Annotated Reactive Nn1c(S)nnc1CSc1nnc(Cc2c(NCCC(=O)O)sc3c2CCCC3)n1NC(=O)c1ccccc1 ZINC000072173148 KF Annotated Anodyne COc1ccc(-n2c(-c3cncc(NS(=O)(=O)c4ccc(C)cc4)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000072173202 KF Annotated Anodyne CC(=O)Nc1sc2c(c1Cc1nnc(SCC(=O)NNC(=O)CCl)n1NC(=O)c1ccccc1)CCCC2 ZINC000072173326 KF Annotated Reactive O=C(CCl)NNC(=O)CSc1nnc(Cc2c(NC(=O)CCl)sc3c2CCCC3)n1NC(=O)c1ccccc1 ZINC000072173425 KF Annotated Reactive CC(=O)NNC(=O)CSc1nnc(Cc2c(NC(=O)CCl)sc3c2CCCC3)n1NC(=O)c1ccccc1 ZINC000072173531 KF Annotated Reactive CCOC(=O)N1CCN(c2cc3nc([S@@](=O)Cc4nccc(OC)c4OC)[nH]c3cc2NC(C)=O)CC1 ZINC000072174375 KF Annotated Anodyne CCOC(=O)N1CCN(c2cc3nc([S@](=O)Cc4nccc(OC)c4OC)[nH]c3cc2NC(C)=O)CC1 ZINC000072174376 KF Annotated Anodyne CCOC(=O)N1CCN(c2cc3nc([S@@](=O)Cc4nccc(OC)c4OC)[nH]c3cc2NC(=O)C2CC2)CC1 ZINC000072174377 KF Annotated Anodyne CCOC(=O)N1CCN(c2cc3nc([S@](=O)Cc4nccc(OC)c4OC)[nH]c3cc2NC(=O)C2CC2)CC1 ZINC000072174378 KF Annotated Anodyne CC(=O)NNC(=O)CSc1nnc(Cc2c(NCCC(=O)O)sc3c2CCCC3)n1NC(=O)c1ccc(Cl)cc1 ZINC000072174423 KF Annotated Reactive CC(=O)Nn1c(Cc2c(NC(=O)CCl)sc3c2CCCC3)nnc1SCC(=O)NNC(=O)c1ccccc1 ZINC000072175112 KF Annotated Reactive NNC(=O)CSc1nnc(Cc2c(NCCC(=O)O)sc3c2CCCC3)n1NC(=O)c1ccc(Cl)cc1 ZINC000072175258 KF Annotated Reactive C[C@H](CO)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)c1=O ZINC000072177134 KF Annotated Clean C[C@@H](CO)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)c1=O ZINC000072177135 KF Annotated Clean CCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1/C(=O)Nc2cc(F)ccc21 ZINC000072177263 KF Annotated Anodyne C[C@H](CO)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O ZINC000072177334 KF Annotated Clean C[C@@H](CO)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O ZINC000072177335 KF Annotated Clean CC(C)(CO)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O ZINC000072177418 KF Annotated Clean CC(C)(CO)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)c1=O ZINC000072178422 KF Annotated Clean COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc12 ZINC000072178570 KF Annotated Anodyne CCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1/C(=O)Nc2ccc(F)cc21 ZINC000072179325 KF Annotated Anodyne O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(-c6ccco6)cc54)CC3)nc2N1 ZINC000072179596 KF Annotated Anodyne CN(C)CCCNC(=O)c1cc(Br)c2c(c1)NC(=O)/C2=N\NC(=O)Cc1ccc2occc2c1 ZINC000072180015 KF Annotated Reactive C[C@H](C(=O)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC(NC4CC4)CC3)c(Cl)c21)c1ccc(O)cc1 ZINC000072180384 KF Annotated Reactive C[C@@H](C(=O)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC(NC4CC4)CC3)c(Cl)c21)c1ccc(O)cc1 ZINC000072180385 KF Annotated Reactive CN1CCN(C(=O)c2cc(Br)c3c(c2)NC(=O)/C3=N\NC(=O)Cc2ccc3occc3c2)CC1 ZINC000072181731 KF Annotated Reactive COC(=O)C[C@@](O)(CCCC(C)(C)O)C(=O)O[C@H]1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000072186810 KF Annotated Anodyne C/C(=N\N=C1CCCCC1)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000072284266 KF Annotated Mild CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2 ZINC000072315316 KF Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@]2([C@@H]3C/C=C/CN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2 ZINC000073061943 KF Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@]2([C@H]3C/C=C/CN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2 ZINC000073096155 KF Annotated Anodyne CCC/C=C\c1ccc(CN2[C@H](C(C)C)C(=O)N(Cc3cn(CCOCOC)nn3)CCS2(=O)=O)cc1 ZINC000073105783 KF Annotated Anodyne CCCc1ccccc1O[C@H]1C[C@H](C(=O)N[C@H](CCSC)C(=O)OC)N(C/C=C\[C@@H](N)CS)C1 ZINC000073105860 KF Annotated Mild CONC(=O)Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21 ZINC000073139918 KF Annotated Anodyne NS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(O)nc3c2=O)cc1 ZINC000073140627 KF Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)CC(C)C)C[C@@H](OC(C)=O)[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@@]2(O)[C@H](C1)OC(=O)[C@@H]2C ZINC000073159569 KF Annotated Mild O=C1[C@H](N(CCN2CCOCC2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC=CCN1O ZINC000073161569 KF Annotated Anodyne CC(C)S(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1C(=O)N1CCOCC1 ZINC000073162550 KF Annotated Mild O=C(O)CN1C(=O)N(CCCCN2CCCN3CCCN=C23)C(c2ccccc2)(c2ccccc2)C1=O ZINC000073164251 KF Annotated Anodyne COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)CCNC(C)=O)C[C@H]1c1ccccc1 ZINC000073164267 KF Annotated Anodyne COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)CN(C)C(C)=O)C[C@H]1c1ccccc1 ZINC000073164273 KF Annotated Anodyne CN1CCN(CCN([C@@H]2CC=CCN(O)C2=O)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1 ZINC000073166696 KF Annotated Anodyne COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)C2CN(C(C)=O)C2)C[C@H]1c1ccccc1 ZINC000073167651 KF Annotated Anodyne COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(S(C)(=O)=O)C[C@H]1c1ccccc1 ZINC000073168037 KF Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@](O)(CCl)[C@@H]2[C@H]3C[C@@H](C)C(=O)CC[C@@](C)(OC(C)=O)[C@H](O3)[C@@H]2[C@H]1C(C)C ZINC000073169045 KF Annotated Reactive in-vitro COc1cc(/C=N/n2c(C)nc3c(cnn3S(=O)(=O)c3ccc(Cl)cc3)c2=O)cc(OC)c1OC ZINC000073169847 KF Annotated Mild O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=C(CN2CCOCC2)CN1O ZINC000073196649 KF Annotated Anodyne CCN(CC)C(=O)C(=O)NC(C)(C)c1nc(OC)c(OC(=O)c2ccccc2)c(C(=O)NCc2ccc(F)cc2)n1 ZINC000073197865 KF Annotated Anodyne C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC[S@](C)=O)[C@@H]3C(C)C)[C@](C)(OC(=O)CCC)CC[C@@H]1O ZINC000073198230 KF Annotated Mild C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC[S@@](C)=O)[C@@H]3C(C)C)[C@](C)(OC(=O)CCC)CC[C@@H]1O ZINC000073198231 KF Annotated Mild CCCCS(=O)(=O)N1CCN(CCN2CCN(Cc3cccc(Oc4ccccc4)c3)S2(=O)=O)CC1 ZINC000073224518 KF Annotated Anodyne CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCN4CCOCC4)c3s2)cc1 ZINC000073240471 KF Annotated Anodyne CCC[C@@H]1C(=O)O[C@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N21 ZINC000073240694 KF Annotated Mild CCC[C@@H]1C(=O)O[C@@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N12 ZINC000073240696 KF Annotated Mild COC(=O)[C@H](CC(C)C)NCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CN[C@@H](CC(C)C)C(=O)OC)cccc1C2=O ZINC000073257533 KF Annotated Clean CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C ZINC000073259044 KF Annotated Mild CN(C)CCCCNCCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CCNCCCCN(C)C)cccc1C2=O ZINC000073274329 KF Annotated Clean Cn1c(=O)n(Cc2nccc3ccccc23)c(=O)c2c1c(C#N)c(N1CCC[C@H](N)C1)n2Cc1ccccc1 ZINC000073274434 KF Annotated Mild COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(COC(=O)CCC(=O)O)CC2)cc1NC(=O)CCC(=O)O ZINC000073279645 KF Annotated Anodyne COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(CC(=O)O)CC2)cc1NC(=O)CCC(=O)O ZINC000073280263 KF Annotated Anodyne CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1ncc3ccccc3c1C#N)c(=O)n2C ZINC000073292941 KF Annotated Mild CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1c(C#N)cnc3ccccc13)c(=O)n2C ZINC000073292945 KF Annotated Mild C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)[C@H](C)C1 ZINC000073294346 KF Annotated Anodyne C/C1=C\[C@H](C)C[C@@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)[C@H](C)C1 ZINC000073294350 KF Annotated Anodyne CCOC(=O)c1c(OCC)[nH]c(=O)c(C(c2ccc(F)cc2)c2c(O)c(C(=O)OCC)c(OCC)[nH]c2=O)c1O ZINC000073296170 KF Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1 ZINC000073310758 KF Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1 ZINC000073310763 KF Annotated Anodyne CCOC(=O)c1c(OCC)[nH]c(=O)c(C(c2cccs2)c2c(O)c(C(=O)OCC)c(OCC)[nH]c2=O)c1O ZINC000073315522 KF Annotated Anodyne CC1=NN(c2nc(N)nc([C@H](C#N)C(=O)c3cc4c(cc3Cl)Sc3nccn3S4(=O)=O)n2)C(C)(C)C1 ZINC000073315601 KF Annotated Mild CCOC(=O)[C@@H](NNS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000073352334 KF Annotated Mild CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000073370959 KF Annotated Reactive CCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](OC)[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000073370961 KF Annotated Reactive CCOC(=O)[C@H]1N(S(=O)(=O)c2ccc(C)cc2)CC[C@]12c1ccccc1N(C(C)=O)[C@@H]2C(/C=C/C(=O)OC)=C/C(=O)OC ZINC000073371976 KF Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@](O)(CCl)[C@@H]2[C@H]3C[C@H](C)C(=O)CC[C@@](C)(OC(C)=O)[C@H](O3)[C@@H]2[C@H]1C(C)C ZINC000073386592 KF Annotated Reactive in-vitro CCOC(=O)C1=C(C)N(NC(=O)Nc2ccccc2)C2(N)N(NC(=O)Nc3ccccc3)C(C)=C(C(=O)OCC)C12C(=O)OCC ZINC000073417821 KF Annotated Anodyne CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)C(F)(F)F ZINC000073417897 KF Annotated Anodyne CC(=O)O[C@H](C)[C@H]1[C@@](C)(O)CC(=O)[C@]23O[C@]12C(=O)c1ccc(-c2ccc4c(c2O)C(=O)c2c(O)cc(C)c(C(C)=O)c2C4=O)c(O)c1[C@H]3O ZINC000077269360 KF Annotated Clean COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(CCS(=O)(=O)O)c2)c1 ZINC000078938038 KF Annotated Anodyne in-vitro COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@](O)(C(=O)OC)C(=O)N2[C@H]1c1ccccc1 ZINC000008017769 KF Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@](O)(C(=O)OC)C(=O)N2[C@@H]1c1ccccc1 ZINC000008017778 KF Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@](O)(C(=O)OC)C(=O)N2[C@H]1c1ccccc1 ZINC000008017781 KF Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@](O)(C(=O)OC)C(=O)N2[C@@H]1c1ccccc1 ZINC000008017788 KF Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)C2=C(C(C)=O)C[C@@](O)(C(=O)OC)C(=O)N2[C@H]1c1ccccc1 ZINC000008017962 KF Annotated Mild COC(=O)C1=C(C)N(Cc2ccccc2)C2=C(C(C)=O)C[C@@](O)(C(=O)OC)C(=O)N2[C@@H]1c1ccccc1 ZINC000008017969 KF Annotated Mild COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]13 ZINC000008018037 KF Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]13 ZINC000008018050 KF Annotated Anodyne CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)[C@@H](c3ccccc3)C(C(C)=O)=C12 ZINC000008018838 KF Annotated Mild CCN1C(C)=C(C(=O)OC)[C@@H](c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)[C@@H](c3ccccc3)C(C(C)=O)=C12 ZINC000008018846 KF Annotated Mild CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)[C@H](c3ccccc3)C(C(C)=O)=C12 ZINC000008018852 KF Annotated Mild CCN1C(C)=C(C(=O)OC)[C@@H](c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)[C@H](c3ccccc3)C(C(C)=O)=C12 ZINC000008018863 KF Annotated Mild COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1 ZINC000008020330 KF Annotated Mild C[C@H]1O[C@@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C=C(C1=CC(=O)c2c(O)c4c(c(O)c2C1=O)C[C@H](CC(=O)O)O[C@@H]4C)C3=O ZINC000008034778 KF Annotated Mild CC(C)[C@@H]1OC(=O)/C=C\C=C/C=C\C=C/C=C\C[C@@H](O)[C@H](C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)/C=C\[C@@H]1C ZINC000008034782 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C\[C@@H](C)[C@H]3C=C[C@H](O)[C@@H](COC(=O)C/C=C\[C@H]2C)O3)cc1 ZINC000008035543 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](C)COC(=O)C/C=C\[C@@H]2C)cc1 ZINC000008035545 KF Annotated Anodyne CSCC[C@@H]1NC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)COC1=O ZINC000008035581 KF Annotated Anodyne CO[C@@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)[C@@H](C)NC(=O)C/C=C\[C@H]1C ZINC000008035586 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000008035670 KF Annotated Mild COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OCC[C@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1 ZINC000008035692 KF Annotated Mild C=CC[C@@H]1C=C[C@@H](O/N=C\[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C\CC(=O)OC)[C@@H](CO)O1 ZINC000008035696 KF Annotated Mild COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](O)COCc1ccco1)NS(=O)(=O)c1ccc(C)cc1 ZINC000008035697 KF Annotated Mild CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@H]12 ZINC000008035831 KF Annotated Reactive CC[C@]1(O)C[C@H]2CN(CC[C@@H]3C(=Nc4ccccc43)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@@H](O)[C@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1 ZINC000008101200 KF Annotated Anodyne CC[C@@]1(O)C[C@H]2CN(CC[C@@H]3C(=Nc4ccccc43)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@@H](O)[C@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1 ZINC000008101201 KF Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CC[C@@H]3C(=Nc4ccccc43)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@@H](O)[C@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1 ZINC000008101202 KF Annotated Anodyne CC[C@@]1(O)C[C@@H]2CN(CC[C@@H]3C(=Nc4ccccc43)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@@H](O)[C@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1 ZINC000008101203 KF Annotated Anodyne C[C@H]1O[C@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C(C1=CC(=O)c2c(O)c4c(c(O)c2C1=O)[C@@H](C)O[C@H](CC(=O)O)C4)=CC3=O ZINC000008220685 KF Annotated Mild in-vitro CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@@H](O)[C@]1(C)O[C@H]41 ZINC000008234234 KF Annotated Anodyne CC[C@@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)C(C)=C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000008234242 KF Annotated Anodyne in-vitro biogenic C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000008234249 KF Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](/C=C/C=C/CCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000008234268 KF Annotated Mild in-vitro CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)OCCN(CCN)CCO)C3)co2)cc1 ZINC000082069306 KF Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)OCCN(CCN)CCO)C3)co2)cc1 ZINC000082069307 KF Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)OCCN(CCN)CCO)cc2)cs1 ZINC000082069766 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)N2CCNCC2)cs1 ZINC000082070713 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)N2CCNCC2)cs1 ZINC000082070714 KF Annotated Anodyne COc1cccc(CNC(=O)[C@H](CSCNC(C)=O)NC(=O)c2coc(-c3ccc(C)cc3)n2)c1OC ZINC000082070980 KF Annotated Anodyne COc1cccc(CNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c2coc(-c3ccc(C)cc3)n2)c1OC ZINC000082070981 KF Annotated Anodyne COc1cccc(CNC(=O)[C@H](CSCNC(C)=O)NC(=O)c2coc(-c3ccccc3C)n2)c1OC ZINC000082071003 KF Annotated Anodyne COc1cccc(CNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c2coc(-c3ccccc3C)n2)c1OC ZINC000082071004 KF Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCCCN2CCCC2)cs1 ZINC000082071169 KF Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCCCN2CCCC2)cs1 ZINC000082071170 KF Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OC[C@@H]2CCCN2C)cs1 ZINC000082071295 KF Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OC[C@@H]2CCCN2C)cs1 ZINC000082071296 KF Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OC[C@H]2CCCN2C)cs1 ZINC000082071297 KF Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OC[C@H]2CCCN2C)cs1 ZINC000082071298 KF Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 ZINC000082071303 KF Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 ZINC000082071304 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCC(=O)N2CCCNCC2)cs1 ZINC000082072172 KF Annotated Anodyne CN1CCN(CCCNC(=O)CNC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1 ZINC000082072197 KF Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OCCN(CCN)CCO)co2)cc1 ZINC000082072673 KF Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCCN(CCN)CCO)co2)cc1 ZINC000082072675 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)N2CCNCC2)cs1 ZINC000082073940 KF Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)OCCN(CCN)CCO)cs1 ZINC000082074759 KF Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000082075254 KF Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000082075256 KF Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000082075456 KF Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000082075459 KF Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)OCCOCCN3CCNCC3)C2)cs1 ZINC000082075898 KF Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)OCCOCCN3CCNCC3)C2)cs1 ZINC000082075900 KF Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C(=O)OCCN(CCN)CCO)C(C)C)co2)cc1 ZINC000082075977 KF Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C(=O)OCCN(CCN)CCO)C(C)C)co2)cc1 ZINC000082075980 KF Annotated Anodyne O=C(OCCOCCN1CCNCC1)[C@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 ZINC000082081380 KF Annotated Anodyne O=C(OCCOCCN1CCNCC1)[C@@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 ZINC000082081381 KF Annotated Anodyne O=C(OCCOCCN1CCNCC1)[C@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 ZINC000082081464 KF Annotated Anodyne O=C(OCCOCCN1CCNCC1)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 ZINC000082081465 KF Annotated Anodyne NCCN(CCO)CCOC(=O)c1ccc(CNC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1 ZINC000082081686 KF Annotated Anodyne NCCN(CCO)CCOC(=O)c1ccc(CNC(=O)c2coc(-c3ccc4ccccc4c3)n2)cc1 ZINC000082081733 KF Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCc1ccco1 ZINC000082084074 KF Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCc1ccco1 ZINC000082084075 KF Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCC1CCCCC1 ZINC000082084099 KF Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCC1CCCCC1 ZINC000082084100 KF Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc3ccco3)cs2)c1 ZINC000082084117 KF Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc3ccco3)cs2)c1 ZINC000082084118 KF Annotated Anodyne COc1cccc(CNC(=O)[C@H](CSCNC(C)=O)NC(=O)c2coc(-c3cccs3)n2)c1OC ZINC000082084134 KF Annotated Anodyne COc1cccc(CNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c2coc(-c3cccs3)n2)c1OC ZINC000082084136 KF Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCc1ccco1 ZINC000082084155 KF Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCc1ccco1 ZINC000082084156 KF Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCCCN1CCCC1 ZINC000082084234 KF Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCCCN1CCCC1 ZINC000082084235 KF Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCC(C)(C)N(C)C ZINC000082084321 KF Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCC(C)(C)N(C)C ZINC000082084322 KF Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCCCN(C)C ZINC000082084323 KF Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCCCN(C)C ZINC000082084324 KF Annotated Bother CCC#CCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000082084379 KF Annotated Mild CCC#CCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000082084380 KF Annotated Mild CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCC(C)(C)N(C)C ZINC000082084413 KF Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCC(C)(C)N(C)C ZINC000082084414 KF Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCCCN(C)C ZINC000082084415 KF Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCCCN(C)C ZINC000082084416 KF Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCOCCN(C)C ZINC000082084425 KF Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCOCCN(C)C ZINC000082084426 KF Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)CCOc3ccc(F)cc3)nc(NC[C@H](C)O)c2cc1OC ZINC000082118210 KF Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)CCOc3ccc(F)cc3)nc(NC[C@@H](C)O)c2cc1OC ZINC000082118211 KF Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)c3cccc(C)c3[N+](=O)[O-])nc(NC[C@@H](C)O)c2cc1OC ZINC000082118256 KF Annotated Bother COc1cc2nc(N(C)CCN(C)C(=O)c3cccc(C)c3[N+](=O)[O-])nc(NC[C@H](C)O)c2cc1OC ZINC000082118257 KF Annotated Bother COCCOCCOCC(=O)NCCCNc1nc(NCc2cccs2)c2cc(OC)c(OC)cc2n1 ZINC000082118651 KF Annotated Anodyne COc1ccc(OC)c(CC(=O)NCCCNc2nc(NC[C@H](C)O)c3cc(OC)c(OC)cc3n2)c1 ZINC000082118688 KF Annotated Anodyne COc1ccc(OC)c(CC(=O)NCCCNc2nc(NC[C@@H](C)O)c3cc(OC)c(OC)cc3n2)c1 ZINC000082118689 KF Annotated Anodyne CC[C@@H](COC)Nc1nc(NCCCNC(=O)c2ccc3[nH]nnc3c2)nc2cc(OC)c(OC)cc12 ZINC000082118819 KF Annotated Anodyne CC[C@H](COC)Nc1nc(NCCCNC(=O)c2ccc3[nH]nnc3c2)nc2cc(OC)c(OC)cc12 ZINC000082118820 KF Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3ccc4[nH]nnc4c3)nc(NC[C@H](C)O)c2cc1OC ZINC000082119539 KF Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)c3ccc4[nH]nnc4c3)nc(NC[C@@H](C)O)c2cc1OC ZINC000082119540 KF Annotated Anodyne COCCOCCOCC(=O)NCCCCNc1nc(NCc2ccco2)c2cc(OC)c(OC)cc2n1 ZINC000082119838 KF Annotated Anodyne COc1ccc(CCN(C)c2ncc(C(=O)NCCNC(C)=O)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC ZINC000082136010 KF Annotated Bother COc1ccccc1CCNC(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000082136031 KF Annotated Bother COc1ccccc1CCNC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000082136033 KF Annotated Bother CC(=O)O[C@@H]1[C@H](OC/C2=C\[C@H]3[C@@H](C[C@H](OC(=O)/C=C/c4cn(C)cn4)[C@]4(C)C=C[C@@]2(OCCO)O4)C(C)=CC[C@@H]3C(C)C)OC[C@@H](O)[C@H]1O ZINC000082137929 KF Annotated Anodyne O=C(CCN1CCCC1)Nc1cc2c3c(cc(NC(=O)CCN4CCCC4)cc3c1)C(=O)N(CCN1CCN(C(=O)CCN3CCCC3)CC1)C2=O ZINC000082137937 KF Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)CC(C)C)C[C@@H](OC(C)=O)[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000082137981 KF Annotated Reactive CCO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(CO)=CC[C@H](C(C)C)[C@H]1/C=C/2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000082138015 KF Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)OCC/C(SSC(C)C)=C(\C)N(C=O)CC(=O)OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c1 ZINC000082138091 KF Annotated Reactive COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)c4cc(Br)ccc4Cl)N3[C@@H](C#N)[C@H](C2)N1C ZINC000082140087 KF Annotated Mild CC(=O)O[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1CC/C(C)=C/C[C@@H](O)/C=C(\C)C(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O ZINC000082140095 KF Annotated Mild CC(=O)O[C@H]1[C@]2(C)OC[C@]3(C(=O)C=C[C@H](C(C)(C)OC(C)=O)[C@H]32)[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]12OC(C)=O ZINC000082140244 KF Annotated Mild CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(I)c3c(N)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1 ZINC000082140315 KF Annotated Anodyne CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(I)c3c(N)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1 ZINC000082140317 KF Annotated Anodyne CCc1ccc(/C=C/C(=O)NC[C@H]2C3=C(C[C@H]4[C@H]5C6=C(C[C@@H]([C@H](C#N)N42)N5C)C(=O)C(C)=C(OC)C6=O)C(=O)C(C)=C(OC)C3=O)cc1 ZINC000082140356 KF Annotated Mild COc1cccc(OC)c1CNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000082149701 KF Annotated Bother COc1cc2c(O[C@@H]3O[C@@H]4COC(C)(C)O[C@H]4[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000082150491 KF Annotated Anodyne N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)C[C@@H]1CS(=O)(=O)c1ccccc1 ZINC000082150506 KF Annotated Anodyne O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)c4ccccc4c3c2)[C@H]1C(=O)O ZINC000082152408 KF Annotated Bother COc1cc2c(O[C@@H]3O[C@@H]4CO[C@@H](C)O[C@H]4[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000082152670 KF Annotated Anodyne O=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccc(CCC(=O)N3CCOCC3)cc2)C=C1 ZINC000082152677 KF Annotated Mild C/C=C/Cn1c(=O)c(F)cn(Cc2c(C)cc3c(c2OC)C(=O)c2c(OC)cc(OC)cc2C3=O)c1=O ZINC000082153211 KF Annotated Clean CN1CCN(CCCc2ccc(S(=O)(=O)n3c(C4(O)C=CC(=O)C=C4)cc4ccccc43)cc2)CC1 ZINC000082153786 KF Annotated Mild CC(=O)N1CCN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc(-c3ccccc3)cc2)CC1 ZINC000082154004 KF Annotated Anodyne CC(=O)N1CCN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc(-c3ccccc3)cc2)CC1 ZINC000082154009 KF Annotated Anodyne COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)/C=C/c4cccc(C(F)(F)F)c4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000082155297 KF Annotated Mild COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)/C=C/c4ccnc5ccccc45)N3[C@@H](C#N)[C@H](C2)N1C ZINC000082155380 KF Annotated Mild COc1cc(C2=NO[C@H](CO[C@@H]3O[C@H](CSc4ncn[nH]4)[C@H]4OC5(CCCC5)O[C@H]43)C2)cc(OC)c1OC ZINC000082156708 KF Annotated Anodyne COc1cc(C2=NO[C@@H](CO[C@@H]3O[C@H](CSc4ncn[nH]4)[C@H]4OC5(CCCC5)O[C@H]43)C2)cc(OC)c1OC ZINC000082156710 KF Annotated Anodyne O=C1[C@H]2N=NN(Cc3nc(-c4ccc(I)cc4)no3)[C@H]2C(=O)N1c1ccccc1 ZINC000082157885 KF Annotated Anodyne C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)[C@H](O)[C@H](O)[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC[C@H](O)CO ZINC000082164734 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC ZINC000082165014 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC ZINC000082165017 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC ZINC000082165022 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC ZINC000082165025 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082165028 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082165030 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082165033 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082165036 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082165039 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082165042 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082165045 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082165048 KF Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082165065 KF Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082165067 KF Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082165070 KF Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082165072 KF Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000082165087 KF Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000082165088 KF Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000082165093 KF Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000082165098 KF Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000082165102 KF Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000082165104 KF Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN ZINC000082165107 KF Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN ZINC000082165110 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C ZINC000082165434 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C(C)C ZINC000082165436 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C ZINC000082165438 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C(C)C ZINC000082165439 KF Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC ZINC000082165462 KF Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC ZINC000082165464 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC ZINC000082165466 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC ZINC000082165469 KF Annotated Mild CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082165477 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082165478 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082165480 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082165482 KF Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082165560 KF Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082165563 KF Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082165566 KF Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082165569 KF Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000082165746 KF Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000082165748 KF Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000082165750 KF Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000082165752 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C ZINC000082165792 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CC(C)C ZINC000082165793 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C ZINC000082165794 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CC(C)C ZINC000082165796 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082165873 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082165875 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082165877 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082165879 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082165887 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082165889 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082165890 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082165892 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082165909 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082165911 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082165913 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082165915 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000082165917 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000082165919 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000082165921 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000082165922 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082165923 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082165925 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082165927 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082165928 KF Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000082165937 KF Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000082165939 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082166117 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082166120 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082166121 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082166124 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC ZINC000082166135 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC ZINC000082166137 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCSC ZINC000082166138 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCSC ZINC000082166140 KF Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082166159 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082166163 KF Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082166166 KF Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082166170 KF Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082166234 KF Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082166238 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082166242 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082166245 KF Annotated Mild Cc1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000082166593 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000082166595 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000082166598 KF Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000082166600 KF Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O ZINC000082166854 KF Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O ZINC000082166856 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC ZINC000082167720 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC ZINC000082167722 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCSC ZINC000082167724 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCSC ZINC000082167727 KF Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000082167777 KF Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000082167779 KF Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082174221 KF Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082174224 KF Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082174463 KF Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082174467 KF Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082174557 KF Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000082174561 KF Annotated Anodyne c1ccc2c(CC(Cn3cc(CN4CCCNCCCNCCC4)nn3)Cn3cc(CN4CCCNCCCNCCC4)nn3)cccc2c1 ZINC000082175380 KF Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)CNn1c(-c2ccccc2Cl)nc2ccc(Br)cc2c1=O ZINC000082178543 KF Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)CNn1c(-c2ccccc2Cl)nc2ccc(Br)cc2c1=O ZINC000082178547 KF Annotated Anodyne CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)CN2[C@H]1NC(=O)N[C@@H]1N2C[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2SC1(C)C ZINC000082181755 KF Annotated Anodyne CCCCCCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O ZINC000082181759 KF Annotated Mild CNC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000082181966 KF Annotated Anodyne CNC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000082181967 KF Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000082181976 KF Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000082181977 KF Annotated Anodyne COCCCN(C(C)=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000082181996 KF Annotated Anodyne COCCCN(C(C)=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000082181997 KF Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082182030 KF Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082182031 KF Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000082182032 KF Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000082182033 KF Annotated Anodyne COCCCN(C(C)=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082182036 KF Annotated Anodyne COCCCN(C(C)=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082182037 KF Annotated Anodyne COCCCN(C(C)=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000082182038 KF Annotated Anodyne COCCCN(C(C)=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000082182039 KF Annotated Anodyne NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c3c(Nc4ccc(S(=O)(=O)N=C(N)N)cc4)c4ccccc4nc23)cc1 ZINC000082182133 KF Annotated Mild CC(=O)O[C@@H]1CO[C@H](N2C(=O)/C(=N\Nc3ccc([N+](=O)[O-])cc3)c3cc(Br)c([N+](=O)[O-])cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000082182234 KF Annotated Mild CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000082182294 KF Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000082182295 KF Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000082182296 KF Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000082182297 KF Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182306 KF Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182307 KF Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182308 KF Annotated Anodyne COCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182309 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000082182310 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000082182311 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)N[C@@H](C)CN(C)C)ccc1O2 ZINC000082182312 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)N[C@H](C)CN(C)C)ccc1O2 ZINC000082182313 KF Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082182367 KF Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000082182369 KF Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000082182371 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000082182383 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NC[C@@H]3CCCO3)ccc1O2 ZINC000082182386 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NC[C@H]3CCCO3)ccc1O2 ZINC000082182388 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCCN1CCCC1=O)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000082182435 KF Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCCN1CCCC1=O)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000082182439 KF Annotated Anodyne C=C(C)[C@H]1C=C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(=O)CCC)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@]3(O)C(=O)[C@@](C)(OC(C)=O)[C@H]12 ZINC000082185323 KF Annotated Mild COC(=O)C1=C(OC(=O)/C(=C/c2ccccc2)c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC ZINC000082186298 KF Annotated Bother COC(=O)C1=C(OC(=O)/C(=C/c2ccccc2)c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC ZINC000082186304 KF Annotated Bother CC(=O)OCC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)C[C@]1(OC(C)=O)C[C@H]1C(=O)C(C)(C)[C@@H](OC(C)=O)[C@@H]12 ZINC000082191302 KF Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@H](O)CN2c2nc(-c3ccc(OC)cc3OC)cs2)CC1 ZINC000082194946 KF Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3ccc(OC)cc3OC)cs2)CC1 ZINC000082194947 KF Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@H](O)CN2c2nc(-c3cc(OC)ccc3OC)cs2)CC1 ZINC000082194948 KF Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3cc(OC)ccc3OC)cs2)CC1 ZINC000082194949 KF Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@H](O)CN2c2nc(-c3ccc(OC)c(OC)c3)cs2)CC1 ZINC000082194950 KF Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3ccc(OC)c(OC)c3)cs2)CC1 ZINC000082194951 KF Annotated Anodyne COC(=O)C1=C(OC(=O)/C(=C/c2ccccc2)c2ccc(OC)cc2)[C@@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC ZINC000082195521 KF Annotated Anodyne COC(=O)C1=C(OC(=O)/C(=C/c2ccccc2)c2ccc(OC)cc2)[C@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC ZINC000082195522 KF Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccs1)CC3)NC[C@@H]1CCCO1 ZINC000082196372 KF Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccs1)CC3)NC[C@H]1CCCO1 ZINC000082196373 KF Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1OC)CC3 ZINC000082196402 KF Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1OC)CC3 ZINC000082196403 KF Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(OC)c1)CC3 ZINC000082196404 KF Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(OC)c1)CC3 ZINC000082196405 KF Annotated Anodyne O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1Cl)CC3)N1CCOCC1 ZINC000082196447 KF Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCC1)CC3)NC[C@@H]1CCCO1 ZINC000082196462 KF Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCC1)CC3)NC[C@H]1CCCO1 ZINC000082196463 KF Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(OC)cc1)CC3 ZINC000082196470 KF Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(OC)cc1)CC3 ZINC000082196471 KF Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)Cc1cccs1)CC3 ZINC000082196472 KF Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)Cc1cccs1)CC3 ZINC000082196474 KF Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)COCc1ccccc1)CC3 ZINC000082196481 KF Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)COCc1ccccc1)CC3 ZINC000082196482 KF Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1F)CC3 ZINC000082196483 KF Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1F)CC3 ZINC000082196484 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)c(OC)c1OC ZINC000082197001 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](C)CO)c(OC)c1OC ZINC000082197002 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)CO)c(OC)c1OC ZINC000082197003 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)CO)c(OC)c1OC ZINC000082197004 KF Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082197124 KF Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082197125 KF Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082197126 KF Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082197127 KF Annotated Anodyne CC(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082197128 KF Annotated Anodyne CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082197129 KF Annotated Anodyne CC(C)C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082197130 KF Annotated Anodyne CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082197131 KF Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000082197695 KF Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000082197696 KF Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000082197697 KF Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000082197698 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1)OCC ZINC000082197753 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1)OCC ZINC000082197754 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1)OCC ZINC000082197755 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1)OCC ZINC000082197756 KF Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082199222 KF Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082199223 KF Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082199224 KF Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082199225 KF Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200018 KF Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200021 KF Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200024 KF Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200026 KF Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200029 KF Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200032 KF Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200034 KF Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200037 KF Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200057 KF Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200060 KF Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200063 KF Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200065 KF Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200067 KF Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200070 KF Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200071 KF Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200072 KF Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200075 KF Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200079 KF Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200081 KF Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200083 KF Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200085 KF Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200086 KF Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200088 KF Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082200090 KF Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082200689 KF Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082200691 KF Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082200693 KF Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082200696 KF Annotated Anodyne O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC3)N1CCOCC1 ZINC000082200956 KF Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(C#N)cc1)CC3 ZINC000082201033 KF Annotated Mild CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(C#N)cc1)CC3 ZINC000082201035 KF Annotated Mild CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(C#N)c1)CC3 ZINC000082201037 KF Annotated Mild CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(C#N)c1)CC3 ZINC000082201040 KF Annotated Mild O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(Cl)cc1)CC3)N1CCOCC1 ZINC000082201091 KF Annotated Anodyne O=C(Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)N1CCCC1)CC3)NCc1ccccc1 ZINC000082201146 KF Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)Cc1cccc(OC)c1)CC3 ZINC000082201159 KF Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)Cc1cccc(OC)c1)CC3 ZINC000082201162 KF Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(F)c1)CC3 ZINC000082201175 KF Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(F)c1)CC3 ZINC000082201177 KF Annotated Anodyne CC[C@H](C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1)c1ccccc1 ZINC000082201276 KF Annotated Anodyne CC[C@@H](C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1)c1ccccc1 ZINC000082201277 KF Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(F)cc1)CC3 ZINC000082201350 KF Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(F)cc1)CC3 ZINC000082201352 KF Annotated Anodyne CCOC(=O)CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@H](C)CC)C1 ZINC000082201576 KF Annotated Anodyne CCOC(=O)CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@@H](C)CC)C1 ZINC000082201577 KF Annotated Anodyne O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1CCN1CCOCC1)C[C@H](Cc1ccccc1)N2 ZINC000082204944 KF Annotated Anodyne COC(=O)Cn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082205211 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](C)CO)c(OC)c1OC ZINC000082208775 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@H](C)CO)c(OC)c1OC ZINC000082208778 KF Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082209429 KF Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082209431 KF Annotated Anodyne Cc1ncsc1CCn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)[C@H](c1ccccc1)CN2 ZINC000082210082 KF Annotated Anodyne Cc1ncsc1CCn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)[C@@H](c1ccccc1)CN2 ZINC000082210084 KF Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c1 ZINC000082211086 KF Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c1 ZINC000082211094 KF Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 ZINC000082211096 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C1 ZINC000082211448 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C1 ZINC000082211451 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C1 ZINC000082211456 KF Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)C1 ZINC000082211459 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1)OCC ZINC000082211855 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1)OCC ZINC000082211858 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1)OCC ZINC000082211861 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1)OCC ZINC000082211864 KF Annotated Anodyne C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082213351 KF Annotated Anodyne C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082213352 KF Annotated Anodyne C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082213353 KF Annotated Anodyne C[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082213354 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C)OCC ZINC000082213968 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C)OCC ZINC000082213969 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](CO)CC(C)C)OCC ZINC000082213970 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](CO)CC(C)C)OCC ZINC000082213971 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCC#N)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000082214131 KF Annotated Mild COc1cccc(CO[C@H]2C[C@H](C(=O)NCCC#N)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000082214132 KF Annotated Mild COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000082214133 KF Annotated Mild COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000082214134 KF Annotated Mild COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)c3cnccn3)C2)c1 ZINC000082214357 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)c3cnccn3)C2)c1 ZINC000082214358 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)c3cnccn3)C2)c1 ZINC000082214359 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)c3cnccn3)C2)c1 ZINC000082214360 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)c3cnccn3)C2)c1 ZINC000082214365 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)c3cnccn3)C2)c1 ZINC000082214366 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)c3cnccn3)C2)c1 ZINC000082214367 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cc(OC)cc(OC)c3)N(C(=O)c3cnccn3)C2)c1 ZINC000082214368 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000082214423 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000082214424 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000082214425 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000082214426 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC ZINC000082214515 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC ZINC000082214516 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC ZINC000082214517 KF Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC ZINC000082214518 KF Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(N2CCOCC2)nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000082216649 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@H](C)O)c(OC)c1OC ZINC000082218840 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@@H](C)O)c(OC)c1OC ZINC000082218843 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@H](C)O)c(OC)c1OC ZINC000082218845 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)c(OC)c1OC ZINC000082218847 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@H](C)O)c(OC)c1OC ZINC000082220212 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NC[C@@H](C)O)c(OC)c1OC ZINC000082220214 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@H](C)O)c(OC)c1OC ZINC000082220216 KF Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NC[C@@H](C)O)c(OC)c1OC ZINC000082220219 KF Annotated Anodyne C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082220630 KF Annotated Anodyne C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082220632 KF Annotated Anodyne C[C@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082220635 KF Annotated Anodyne C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000082220636 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCCSC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000082220775 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCCSC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000082220776 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000082220777 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000082220780 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000082220845 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000082220846 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000082220848 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000082220853 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCCSC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000082220913 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCCSC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000082220914 KF Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000082220915 KF Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000082220917 KF Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)N1CCCC1)CC3)NCc1ccco1 ZINC000082222892 KF Annotated Anodyne O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(Cl)c1)CC3)N1CCOCC1 ZINC000082222924 KF Annotated Anodyne CC(=O)N1CCN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4Cl)nc3n2)CC1 ZINC000082231453 KF Annotated Anodyne CC(=O)N[C@@H]1CCN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4Cl)nc3n2)C1 ZINC000082231797 KF Annotated Anodyne CC(=O)N[C@H]1CCN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4Cl)nc3n2)C1 ZINC000082231798 KF Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccc(O)cc1 ZINC000082235151 KF Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235168 KF Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235169 KF Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235170 KF Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235171 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082235219 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082235220 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082235221 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082235222 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082235241 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082235242 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082235243 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082235244 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235249 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235250 KF Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]([C@H]1CC=CCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082235253 KF Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccc(O)cc1 ZINC000082235254 KF Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@@H]1Cc1ccc(O)cc1 ZINC000082235255 KF Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccc(O)cc1 ZINC000082235256 KF Annotated Anodyne C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN)c1ccccc1 ZINC000082235287 KF Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN)c1ccccc1 ZINC000082235288 KF Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN)c1ccccc1 ZINC000082235289 KF Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN)c1ccccc1 ZINC000082235290 KF Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC ZINC000082235363 KF Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC ZINC000082235364 KF Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC ZINC000082235365 KF Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC ZINC000082235366 KF Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235407 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235408 KF Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235409 KF Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235410 KF Annotated Anodyne CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082235419 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082235420 KF Annotated Anodyne CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082235421 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082235422 KF Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082235423 KF Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000082235473 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000082235474 KF Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000082235475 KF Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000082235476 KF Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]([C@H]1CC=CCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082235499 KF Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccccc1 ZINC000082235500 KF Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@@H]1Cc1ccccc1 ZINC000082235501 KF Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccccc1 ZINC000082235502 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082235507 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082235508 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082235509 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082235510 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C ZINC000082235577 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C ZINC000082235578 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CC(C)C ZINC000082235579 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CC(C)C ZINC000082235580 KF Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000082235593 KF Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000082235594 KF Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000082235595 KF Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000082235596 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C ZINC000082235621 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C ZINC000082235622 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CC(C)C ZINC000082235623 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CC(C)C ZINC000082235624 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C ZINC000082235629 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C ZINC000082235630 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CC(C)C ZINC000082235631 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CC(C)C ZINC000082235632 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 ZINC000082235633 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 ZINC000082235634 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 ZINC000082235635 KF Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 ZINC000082235636 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082235677 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082235678 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082235679 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082235680 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000082235701 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000082235702 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C ZINC000082235703 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C ZINC000082235704 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082235713 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082235714 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082235715 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082235716 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@H](C)CC ZINC000082235721 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082235722 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@H](C)CC ZINC000082235723 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082235724 KF Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000082235743 KF Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000082235744 KF Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C ZINC000082235745 KF Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C ZINC000082235746 KF Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCN ZINC000082235791 KF Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCN ZINC000082235792 KF Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCN ZINC000082235793 KF Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCN ZINC000082235794 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000082235815 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082235816 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000082235817 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082235818 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC ZINC000082235850 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC ZINC000082235851 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCSC ZINC000082235852 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCSC ZINC000082235853 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235858 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235859 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235860 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235861 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082235866 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082235867 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082235868 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082235869 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082235878 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082235879 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082235880 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082235881 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082235882 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082235883 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082235884 KF Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082235885 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082235886 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082235887 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082235888 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082235889 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082235990 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082235991 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082235992 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082235993 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC ZINC000082235998 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC ZINC000082235999 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCSC ZINC000082236000 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCSC ZINC000082236001 KF Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082236010 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082236011 KF Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082236012 KF Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082236013 KF Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236014 KF Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236015 KF Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236016 KF Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236032 KF Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236033 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236034 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236035 KF Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000082236179 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000082236180 KF Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN ZINC000082236181 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN ZINC000082236182 KF Annotated Mild CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082236212 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082236213 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082236214 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082236215 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236226 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236227 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082236238 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082236239 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082236240 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082236241 KF Annotated Anodyne C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN)CC(C)(C)C ZINC000082236242 KF Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN)CC(C)(C)C ZINC000082236243 KF Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN)CC(C)(C)C ZINC000082236244 KF Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN)CC(C)(C)C ZINC000082236245 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000082236332 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000082236333 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN ZINC000082236334 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN ZINC000082236335 KF Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000082236336 KF Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000082236337 KF Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN ZINC000082236338 KF Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN ZINC000082236339 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000082236340 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCCCN ZINC000082236341 KF Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN ZINC000082236342 KF Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCCCN ZINC000082236343 KF Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC ZINC000082236391 KF Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC ZINC000082236392 KF Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCSC ZINC000082236393 KF Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCSC ZINC000082236394 KF Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236509 KF Annotated Anodyne NCCCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236510 KF Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236511 KF Annotated Anodyne NCCCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236512 KF Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC ZINC000082236549 KF Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC ZINC000082236550 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC ZINC000082236551 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC ZINC000082236552 KF Annotated Mild CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082236565 KF Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082236566 KF Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082236567 KF Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082236568 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC ZINC000082236646 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC ZINC000082236647 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC ZINC000082236648 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC ZINC000082236649 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082236654 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082236655 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082236656 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082236657 KF Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236692 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C ZINC000082236715 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C ZINC000082236716 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C ZINC000082236717 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C ZINC000082236718 KF Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236747 KF Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236748 KF Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236749 KF Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236750 KF Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236783 KF Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236784 KF Annotated Anodyne CC(C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236785 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000082236798 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000082236799 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN ZINC000082236800 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN ZINC000082236801 KF Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236802 KF Annotated Anodyne NCCCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236803 KF Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236804 KF Annotated Anodyne NCCCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236805 KF Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC ZINC000082236838 KF Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCSC ZINC000082236839 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC ZINC000082236840 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCSC ZINC000082236841 KF Annotated Mild CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082236854 KF Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082236855 KF Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082236856 KF Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082236857 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC ZINC000082236944 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC ZINC000082236945 KF Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCSC ZINC000082236946 KF Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCSC ZINC000082236947 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082236952 KF Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082236953 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082236954 KF Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082236955 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C ZINC000082237016 KF Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C ZINC000082237017 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C ZINC000082237018 KF Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C ZINC000082237019 KF Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082237097 KF Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082237098 KF Annotated Anodyne CC(C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082237099 KF Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082237108 KF Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082237109 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082237110 KF Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082237111 KF Annotated Mild CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000082237116 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000082237117 KF Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN ZINC000082237118 KF Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN ZINC000082237119 KF Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CCCCN)C(=O)N2 ZINC000082237132 KF Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CCCCN)C(=O)N2 ZINC000082237133 KF Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CCCCN)C(=O)N2 ZINC000082237134 KF Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CCCCN)C(=O)N2 ZINC000082237135 KF Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082237185 KF Annotated Anodyne CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)NC(=O)CCOCCOCCN=[N+]=[N-] ZINC000083254041 KF Annotated Clean CC/C=C(\C)[C@@H](O)[C@@H](C)[C@H](C[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CC=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000083921115 KF Annotated Anodyne C=C1OC(=O)[C@]2(C1=O)C(=O)[C@@]1(C)[C@@H](C=C[C@@H]3[C@H](O)[C@H](C)[C@H](OC(C)=O)C[C@H]31)C[C@H]2/C=C/C=C/C=C/C(=O)O ZINC000083921472 KF Annotated Mild in-vitro C=C1OC(=O)[C@]2(C1=O)C(=O)[C@@]1(C)[C@@H](C=C[C@@H]3[C@H](O)[C@@H](C)[C@H](OC(C)=O)C[C@H]31)C[C@H]2/C=C/C=C/C=C/C(=O)O ZINC000083921474 KF Annotated Mild in-vitro C=C1OC(=O)[C@]2(C1=O)C(=O)[C@@]1(C)[C@@H](C=C[C@@H]3[C@H](O)[C@H](C)[C@@H](OC(C)=O)C[C@H]31)C[C@H]2/C=C/C=C/C=C/C(=O)O ZINC000083921476 KF Annotated Mild in-vitro C=C1OC(=O)[C@]2(C1=O)C(=O)[C@@]1(C)[C@@H](C=C[C@@H]3[C@H](O)[C@@H](C)[C@@H](OC(C)=O)C[C@H]31)C[C@H]2/C=C/C=C/C=C/C(=O)O ZINC000083921478 KF Annotated Mild in-vitro CC(=O)O[C@@H](C)[C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC3=O)c1O)C2=O ZINC000083921806 KF Annotated Mild in-vitro CC(=O)O[C@H](C)[C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC3=O)c1O)C2=O ZINC000083921808 KF Annotated Mild in-vitro CC(=O)O[C@@H](C)[C@H]1C2=C(C(=O)C[C@]1(C)O)C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC3=O)c1O)C2=O ZINC000083921809 KF Annotated Mild in-vitro CC(=O)O[C@H](C)[C@H]1C2=C(C(=O)C[C@]1(C)O)C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC3=O)c1O)C2=O ZINC000083921810 KF Annotated Mild in-vitro C[C@@H]1O[C@@H](O[C@@]2(C)CC(=O)[C@]3(O)C4=C(C=C[C@]3(O)C2)C(=O)c2c(ccc([C@@H]3CC[C@H](O[C@H]5C=CC(=O)[C@H](C)O5)[C@@H](C)O3)c2O)C4=O)C=CC1=O ZINC000083922342 KF Annotated Mild in-vitro CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C\C=C\C[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C\[C@H]1C ZINC000083922622 KF Annotated Anodyne in-vitro CC[C@@H]1OC(=O)/C=C/C=C/C=C/C=C\C=C\C[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C\[C@H]1C ZINC000083922624 KF Annotated Anodyne in-vitro CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C\C=C\C[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C\[C@@H]1C ZINC000083922626 KF Annotated Anodyne in-vitro CC[C@@H]1OC(=O)/C=C/C=C/C=C/C=C\C=C\C[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C\[C@@H]1C ZINC000083922628 KF Annotated Anodyne in-vitro CC[C@@H]1C[C@H](C)C(=O)/C=C\C=C\C[C@H](C)OC(=O)C[C@H](O)[C@H](OC)[C@@H]1O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1O ZINC000083922723 KF Annotated Mild in-vitro CC[C@H]1C[C@H](C)C(=O)/C=C\C=C\C[C@H](C)OC(=O)C[C@H](O)[C@H](OC)[C@@H]1O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1O ZINC000083922724 KF Annotated Mild in-vitro CC[C@@H]1C[C@@H](C)C(=O)/C=C\C=C\C[C@H](C)OC(=O)C[C@H](O)[C@H](OC)[C@@H]1O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@H]1O ZINC000083922726 KF Annotated Mild in-vitro C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)/C=C(C)/C=C/C[C@](C)(O)/C=C/c1nc(OC)c(OC)c(O)c1C ZINC000083922897 KF Annotated Anodyne in-vitro C/C=C(\C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)/C=C(C)/C=C/C[C@](C)(O)/C=C/c1nc(OC)c(OC)c(O)c1C ZINC000083922899 KF Annotated Anodyne in-vitro C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(C)/C=C/C[C@](C)(O)/C=C/c1nc(OC)c(OC)c(O)c1C ZINC000083922901 KF Annotated Anodyne in-vitro C/C=C(\C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(C)/C=C/C[C@](C)(O)/C=C/c1nc(OC)c(OC)c(O)c1C ZINC000083922904 KF Annotated Anodyne in-vitro C[C@@H]1O[C@@H]2O[C@@H]3[C@@H](C)O[C@@H](c4ccc5c(c4O)C(=O)c4ccc6c(c4C5=O)C(=O)C[C@](C)(O)C6)C[C@H]3O[C@@H]2CC1=O ZINC000083923108 KF Annotated Clean in-vitro C[C@@H]1O[C@@H]2O[C@H]3[C@@H](C)O[C@@H](c4ccc5c(c4O)C(=O)c4ccc6c(c4C5=O)C(=O)C[C@](C)(O)C6)C[C@H]3O[C@@H]2CC1=O ZINC000083923109 KF Annotated Clean in-vitro C[C@@H]1O[C@@H]2O[C@H]3[C@H](C[C@H](c4ccc5c(c4O)C(=O)c4ccc6c(c4C5=O)C(=O)C[C@](C)(O)C6)O[C@@H]3C)O[C@@H]2CC1=O ZINC000083923110 KF Annotated Clean in-vitro C[C@@H]1O[C@@H]2O[C@@H]3[C@H](C[C@H](c4ccc5c(c4O)C(=O)c4ccc6c(c4C5=O)C(=O)C[C@](C)(O)C6)O[C@@H]3C)O[C@@H]2CC1=O ZINC000083923112 KF Annotated Clean in-vitro CCCCCC[C@H]1C(=O)OC[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1OC(=O)C(C)C ZINC000083923470 KF Annotated Anodyne in-vitro CCCCCC[C@@H]1C(=O)OC[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1OC(=O)C(C)C ZINC000083923472 KF Annotated Anodyne in-vitro CCCCCC[C@H]1C(=O)OC[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C ZINC000083923476 KF Annotated Anodyne in-vitro CCCCCC[C@@H]1C(=O)OC[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C ZINC000083923480 KF Annotated Anodyne in-vitro CC[C@@H](C)C(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)COC(=O)[C@@H]1CCC(C)C ZINC000083923541 KF Annotated Anodyne in-vitro CC[C@H](C)C(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)COC(=O)[C@@H]1CCC(C)C ZINC000083923543 KF Annotated Anodyne in-vitro CC[C@@H](C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)COC(=O)[C@@H]1CCC(C)C ZINC000083923545 KF Annotated Anodyne in-vitro CC[C@H](C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@H](NC(=O)c2cccc(NC=O)c2O)COC(=O)[C@@H]1CCC(C)C ZINC000083923546 KF Annotated Anodyne in-vitro CC(C)CC[C@@H]1C(=O)OC[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@@H]1OC(=O)CC(C)C ZINC000083923549 KF Annotated Anodyne in-vitro CC(C)CC[C@@H]1C(=O)OC[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C ZINC000083923550 KF Annotated Anodyne in-vitro CC(C)CC[C@@H]1C(=O)OC[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@H]1OC(=O)CC(C)C ZINC000083923553 KF Annotated Anodyne in-vitro CC(C)CC[C@@H]1C(=O)OC[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1OC(=O)CC(C)C ZINC000083923555 KF Annotated Anodyne in-vitro COC(=O)C1=C(C(=O)OC)[C@]2([C@@H]3C/C=C\CN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2 ZINC000084459885 KF Annotated Anodyne CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)COCC(=O)O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C ZINC000084588017 KF Annotated Anodyne COC1=C2c3c4c5c(c(O)cc(OC)c5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@@H](OC)[C@@]41C[C@H](C)O[C@]2(O)[C@]1(C)O ZINC000084602512 KF Annotated Mild CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000084602773 KF Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000084602775 KF Annotated Anodyne CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCNCC1 ZINC000084617140 KF Annotated Anodyne COC(=O)COCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@@H]2C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]2(C)[C@](O)(C(C)=O)CC[C@]32O)C1 ZINC000084617721 KF Annotated Anodyne CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O ZINC000084618296 KF Annotated Mild COc1cccc2c(-c3nsc(CN4CCC(C(=O)NCCO)CC4)n3)cn(CC3CCOCC3)c12 ZINC000084618912 KF Annotated Anodyne O=C(NCCO)[C@H]1CCCN(Cc2nc(-c3cn(CC4CCS(=O)(=O)CC4)c4c(Cl)cccc34)ns2)C1 ZINC000084619494 KF Annotated Anodyne CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)CO)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C ZINC000084634670 KF Annotated Anodyne COc1ccc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(NC4(C#N)CC4)c3n2)cn1 ZINC000084635278 KF Annotated Mild CC1(CO/C(C(=O)Nc2cccc(Cl)c2)=C(/C=N)N2CCN(S(=O)(=O)NCc3ccnc(N)c3)CC2)CC1 ZINC000084651909 KF Annotated Anodyne CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2ccc3ccccc3n2)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000084651917 KF Annotated Anodyne CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2cnc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000084653042 KF Annotated Anodyne C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)[C@@H](CC(=O)OC)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000084653076 KF Annotated Mild O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[nH]2)c1)c1cc(C(=O)N2COC[C@@H]2Cc2ccc(O)cc2)cc([N+](=O)[O-])c1 ZINC000084653293 KF Annotated Bother C/C=C1\CN2[C@H]3C[C@@H]1[C@@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C(=O)c4ccc(OC)c(OC)c4)[C@H]32)[C@@H]1O ZINC000084653627 KF Annotated Anodyne C/C=C1\CN2[C@H]3C[C@@H]1[C@@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C(=O)c4cc(OC)c(OC)c(OC)c4)[C@H]32)[C@@H]1O ZINC000084653628 KF Annotated Anodyne COC1=C[C@@]23CCN(S(=O)(=O)C(F)(F)F)[C@@H](CCc4cc(OC)c(OC)c(OC)c42)C3=CC1=O ZINC000084653738 KF Annotated Mild Cc1ccc([C@H](C(=O)N2CCOCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)(C)C)cn1 ZINC000084653897 KF Annotated Anodyne O=S(=O)(Cc1nnc(CS(=O)(=O)c2c[nH]cc2S(=O)(=O)c2ccccc2)s1)Nc1ccccc1 ZINC000084653985 KF Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)CC(C)C)[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000084654450 KF Annotated Mild Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)c3c[nH]nc3S(=O)(=O)c3ccc(C)cc3)s2)cc1 ZINC000084655440 KF Annotated Anodyne O=S(=O)(Cc1nnc(CS(=O)(=O)c2cn[nH]c2S(=O)(=O)c2ccc(Cl)cc2)o1)Nc1ccc(Cl)cc1 ZINC000084668572 KF Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)[C@@H](O)CC[C@H]4NC(=O)OC(C)(C)C)c(F)c2)C(=O)O1 ZINC000084669106 KF Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)[C@@H](O)CC[C@@H]4NC(=O)OC(C)(C)C)c(F)c2)C(=O)O1 ZINC000084669107 KF Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)[C@H](O)CC[C@H]4NC(=O)OC(C)(C)C)c(F)c2)C(=O)O1 ZINC000084669108 KF Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)[C@@H](NC(=O)OC(C)(C)C)CC[C@H]4O)c(F)c2)C(=O)O1 ZINC000084669109 KF Annotated Anodyne Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3cncnc3)cc1)C(=O)N2c1cc(=O)[nH]cn1 ZINC000084669355 KF Annotated Anodyne COc1cc(/C=N/NC(=O)[C@H](OC)c2ccc(N3CCCS3(=O)=O)cc2)cc(OC)c1Br ZINC000084671638 KF Annotated Reactive COc1cc(/C=N/NC(=O)[C@@H](OC)c2ccc(N3CCCS3(=O)=O)cc2)cc(OC)c1Br ZINC000084671639 KF Annotated Reactive O=c1cc(N2CCCNCC2)c(Cl)nn1CCCNS(=O)(=O)c1cccc(-c2ccccc2)c1 ZINC000084672305 KF Annotated Anodyne CC(=O)NCCn1c(Sc2ccnc(N3CCN(c4ccncc4)CC3)n2)nnc1-c1ccccc1 ZINC000084672559 KF Annotated Anodyne O=c1c(O[C@@H]2CC[C@H](O)C2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000084687190 KF Annotated Anodyne O=c1c(O[C@H]2CC[C@H](O)C2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000084687191 KF Annotated Anodyne O=c1c(O[C@@H]2CC[C@@H](O)C2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000084687192 KF Annotated Anodyne O=c1c(O[C@H]2CC[C@@H](O)C2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000084687193 KF Annotated Anodyne c1ccc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCN2CCOCC2)cc1 ZINC000084687306 KF Annotated Anodyne CC(C)(O)CCOc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2cc(F)cc(F)c2)c1=O ZINC000084687448 KF Annotated Anodyne O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccncc3)CC2)cnn1-c1cc(F)cc(F)c1 ZINC000084687750 KF Annotated Anodyne c1ccc(Cc2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCN2CCOCC2)cc1 ZINC000084687976 KF Annotated Anodyne c1ccc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCCN2CCOCC2)nc1 ZINC000084687998 KF Annotated Anodyne CC1(COc2c(N3CCN(S(=O)(=O)Cc4cccnc4N)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1 ZINC000084688127 KF Annotated Anodyne CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(N)nc4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1 ZINC000084688453 KF Annotated Anodyne CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccnc(N)c4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1 ZINC000084688454 KF Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(COCCn3cc(C)c(=O)[nH]c3=O)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000084689046 KF Annotated Mild C/C=C1/CN2[C@H]3C[C@@H]1[C@@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C(=O)c4cc(OC)c(OC)c(OC)c4)[C@H]32)[C@@H]1O ZINC000084709680 KF Annotated Anodyne Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)c3c[nH]cc3S(=O)(=O)c3ccc(C)cc3)o2)cc1 ZINC000084710023 KF Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1cnc(C)cc1C ZINC000084710340 KF Annotated Anodyne C=C(C)[C@@H]1C[C@H](O)[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](CC(=O)O)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000084712014 KF Annotated Mild COCc1nc(-c2ccc(N3C(=O)N(c4cc(=O)[nH]cn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)no1 ZINC000084722754 KF Annotated Anodyne Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-n3cccn3)cc1)C(=O)N2c1cc(=O)[nH]cn1 ZINC000084722759 KF Annotated Anodyne CC1(C)OC[C@H]2O[C@@H]3O[C@]4(COC(C)(C)O[C@@H]3[C@@H](O)[C@@H]2O1)O[C@H](COC(=O)/C=C/c1ccccc1)[C@@H](O)[C@@H]4OC(=O)/C=C/c1ccccc1 ZINC000084723239 KF Annotated Anodyne Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(=O)(=O)C1CC1)n2Cc1cc(S(N)(=O)=O)ccc1F ZINC000084724264 KF Annotated Mild CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1cc(C)cnc1C ZINC000084725944 KF Annotated Anodyne CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1 ZINC000084725960 KF Annotated Anodyne Cc1c(Cl)ccc(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl ZINC000084730451 KF Annotated Anodyne O=c1cc(N2CCCNCC2)c(Cl)nn1CCCNS(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000084730619 KF Annotated Anodyne CN(Cc1ccc(C2=NCCN2)cc1)C(=O)COCCN(C)S(=O)(=O)c1cccc(Cl)c1Cl ZINC000084730892 KF Annotated Anodyne CN(Cc1ccc(C2=NCCN2)cc1)C(=O)COCCN(C)S(=O)(=O)c1c(Cl)cccc1Cl ZINC000084730897 KF Annotated Anodyne CCOC(=O)CSC1=C(SCC(=O)OCC)C(=O)C(SCC(=O)OCC)=C(SCC(=O)OCC)C1=O ZINC000084731017 KF Annotated Mild Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCO)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084732559 KF Annotated Mild c1coc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCN2CCOCC2)c1 ZINC000084732874 KF Annotated Anodyne c1coc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCCN2CCOCC2)c1 ZINC000084733781 KF Annotated Anodyne CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C ZINC000084739794 KF Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(COCn3cc(C)c(=O)[nH]c3=O)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000084739937 KF Annotated Mild CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000084740212 KF Annotated Anodyne Cn1cncc1-c1c2c(=O)n(CC#CCN3CCOCC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084740437 KF Annotated Mild Cn1cc(C#N)cc1-c1c2c(=O)n(CCO)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084740497 KF Annotated Mild Cn1cc(C#N)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084740876 KF Annotated Mild CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@@](C)(O)[C@@H](CCC(C)(C)O)OC(C)=O)CC[C@@]4(O)C3=CC(=O)[C@]2(O)C[C@H]1OC(C)=O ZINC000084740996 KF Annotated Anodyne C#CCn1c(=O)c2c(-c3nc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O ZINC000084741565 KF Annotated Mild COc1cc(COC(=O)CCC(=O)O)c(-c2c(COC(=O)CCC(=O)O)cc(OC)c3c2OCO3)c2c1OCO2 ZINC000084741787 KF Annotated Anodyne Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)/C=C/S(=O)(=O)c3ccc(C)cc3)s2)cc1 ZINC000084743391 KF Annotated Anodyne CCOC(=O)NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@@H]12 ZINC000008585572 KF Annotated Anodyne COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]23)cc1 ZINC000008606200 KF Annotated Anodyne COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(=N)[C@H](OC)C3=O)c(N)c(-c2ccc(OC)c(OC)c2O)c1C ZINC000008617842 KF Annotated Clean COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(=N)[C@@H](OC)C3=O)c(N)c(-c2ccc(OC)c(OC)c2O)c1C ZINC000008617843 KF Annotated Clean COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1 ZINC000008628858 KF Annotated Mild COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2[C@@H](CC(=O)[C@@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1 ZINC000008628864 KF Annotated Anodyne CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC3CC3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12 ZINC000008679848 KF Annotated Mild CCC1=C2CC[C@H]3C(=O)N(CC(=O)OC)C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/CCc3c[nH]c4ccccc34)OC(=O)N2C1=O ZINC000008679872 KF Annotated Mild CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCOC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12 ZINC000008679900 KF Annotated Mild CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=O)N(CC(=O)OC)C(=O)N2C1=O ZINC000008679977 KF Annotated Anodyne CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000008684437 KF Annotated Anodyne CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000008684438 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008688075 KF Annotated Mild NC(=O)C1(NC(=O)[C@@H]2C[C@@]3(CC(c4cccc(NC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)c4)=NO3)CN2C(=O)c2ccccc2)CC1 ZINC000008691378 KF Annotated Bother NC(=O)C1(NC(=O)[C@@H]2C[C@]3(CC(c4cccc(NC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)c4)=NO3)CN2C(=O)c2ccccc2)CC1 ZINC000008691379 KF Annotated Bother NC(=O)CNC(=O)[C@@H]1C[C@@]2(CC(c3cccc(Br)c3)=NO2)CN1C(=O)c1ccc(Br)cc1 ZINC000008691387 KF Annotated Anodyne NC(=O)CNC(=O)[C@@H]1C[C@]2(CC(c3cccc(Br)c3)=NO2)CN1C(=O)c1ccc(Br)cc1 ZINC000008691388 KF Annotated Anodyne COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/OCC[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1 ZINC000008801828 KF Annotated Mild C=CC[C@@H]1C=C[C@H](O/N=C/[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C/CC(=O)OC)[C@@H](CO)O1 ZINC000008801829 KF Annotated Mild CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC(=O)OC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12 ZINC000008860366 KF Annotated Mild C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](O)[C@@H]2OC(=O)c1ccccc1 ZINC000085487084 KF Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](C[C@H](O)[C@@H]2CCCCCC[C@@](O)(CC(=O)O)CN[C@@]3(C)C[C@@H](N)N[C@H](Cc4cccc(c4)C2)C3)CC[C@H]1O ZINC000085487875 KF Annotated Anodyne in-vitro biogenic C[C@@H]1N[C@H](C[C@@H](CC=O)CC[C@H]2C#CC[C@@H]3C[C@@](C)(CCN3)NC[C@](O)(CC(=O)O)CCCC2)CC[C@H]1O ZINC000085488051 KF Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085488387 KF Annotated Anodyne in-vitro biogenic CNC[C@]1(C(=O)O)O[C@@H](Oc2cc3c(c(-c4cccc(O)c4)c2)[C@@H]2Oc4c(ccc(OCNCCC(C)C)c4OC)[C@@H]2CO3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085488509 KF Annotated Anodyne in-vitro biogenic COc1c(OCNCCC(C)C)ccc2c1O[C@H]1c3c(-c4cccc(O)c4)cc4c(c3OC[C@@H]21)NC[C@@]1(O4)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085488518 KF Annotated Anodyne in-vitro biogenic COc1c(OCNCCC(C)C)cc(CCO)c2c1O[C@H]1c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3ccccc3)OC[C@@H]21 ZINC000085488581 KF Annotated Anodyne in-vitro biogenic COc1c(OCNCCC(C)C)ccc2c1O[C@H]1c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3cccc(O)c3)OC[C@@H]21 ZINC000085488592 KF Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(-c4ccccc4)cc4c(c3OC[C@@H]21)C=C[C@@]1(O4)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085488619 KF Annotated Anodyne in-vitro biogenic CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)O[C@H](O)[C@H]3O[C@@H](Oc4cc(N[C@H](C)CCC(C)C)c(C(=O)O)cc4OCNC(=N)NC)[C@H](O)[C@@H](O)[C@@H]3O)c2O)c1 ZINC000085489466 KF Annotated Anodyne in-vitro biogenic CC(=O)O/C1=C(/C)[C@@H](OC(C)=O)C[C@@H](O)/C(CO)=C/[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@H]1OC(C)=O)C2(C)C ZINC000085489489 KF Annotated Anodyne in-vitro biogenic CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489571 KF Annotated Anodyne in-vitro biogenic CCNc1cc(O[C@@H]2O[C@@]3(CCc4c(OC)c(O)c(OCCc5cccc(CC)c5)c(O)c4C(=O)OC3)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc1C(=O)O ZINC000085489623 KF Annotated Anodyne in-vitro biogenic CCNc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(OC)c(O)c(OCCc4cccc(CC)c4)c3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1C(=O)O)CCCO2 ZINC000085489653 KF Annotated Anodyne in-vitro biogenic CCc1cccc(C[C@@H]2[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@]3(OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@]4(C[C@]2(O)C(=O)O)OC[C@H](C=C4O)[C@@]3(O)NC)c1 ZINC000085489897 KF Annotated Clean in-vitro biogenic CCc1cccc(C[C@@H]2[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@]3(OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@]4(C=C[C@@H](CO4)[C@@]3(O)NC)C[C@]2(O)C(=O)O)c1 ZINC000085489928 KF Annotated Clean in-vitro biogenic CCc1cccc(C[C@@H]2[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@]3(OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](C[C@]2(O)C(=O)O)OCC[C@@]3(O)NC)c1 ZINC000085489933 KF Annotated Clean in-vitro biogenic CN[C@@H]1CCO[C@@H]2C[C@](O)(C(=O)O)[C@H](Cc3ccccc3)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@]12OC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000085489960 KF Annotated Clean in-vitro biogenic O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](Cc2ccccc2)[C@@](O)(C(=O)O)C[C@H]2OCC[C@@H](O)[C@]21OC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000085489973 KF Annotated Clean in-vitro biogenic O=C1O[C@@]2(CC/C1=C\c1ccc(O)c(O)c1)[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C(=C/c1ccc(O)c(O)c1)c1cccc(CO)c1 ZINC000085490053 KF Annotated Clean in-vitro biogenic C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)[C@@]34[C@H](C)C(=O)C[C@@](O)([C@@H](O)[C@@]132)C4(C)C ZINC000085490724 KF Annotated Mild in-vitro biogenic C[C@H](C/C=C/c1ccccc1)[C@H]1CC#C[C@@]2(O)[C@@H](C(=O)O)O[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)[C@@](O)(CNC1)[C@H]2O ZINC000085491169 KF Annotated Mild in-vitro biogenic CCCNC[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)[C@H](C)C/C=C/c1ccccc1 ZINC000085491252 KF Annotated Anodyne in-vitro biogenic C[C@@H](C/C=C/c1ccccc1)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O ZINC000085491280 KF Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@H]3[C@@](C)([C@@H](OC(C)=O)C[C@H]4OC[C@]43OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085492862 KF Annotated Anodyne in-vitro biogenic CON1C(=O)[C@@]2(C[C@@H]3N=C([C@H](C)C[C@H]4C(=O)OC[C@@H]5[C@@H](C)C[C@H](O)[C@H]45)[C@@H]4C[C@H]2OC[C@H]34)c2ccccc21 ZINC000085504803 KF Annotated Anodyne in-vitro biogenic COc1cc([C@@H]2Oc3ccc4cc3[C@H]2C(=O)N2CCCCNCCCN[C@H]4CC(=O)NCCC2)ccc1O ZINC000085504886 KF Annotated Anodyne in-vitro biogenic O=C(/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2[C@H]2[C@H](C3(c4ccccc4O)CCCCC3)C=C[C@]21C(=O)O ZINC000085505070 KF Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2[C@H]2[C@H](C3(c4ccccc4)CCCCC3)C(CCO)=C[C@]21C(=O)O ZINC000085505075 KF Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@@H](C[C@]23CCCC[C@@H]2CCc2ccccc23)c2cc(O)c(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N1C(=O)/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1 ZINC000085505119 KF Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2[C@H]2[C@H](C3(c4ccccc4)CCCCC3)C=C[C@]21C(=O)O ZINC000085505143 KF Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N1C(=O)/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1 ZINC000085505149 KF Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@H](CC2(c3ccccc3)CCCC2)c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N1C(=O)/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1 ZINC000085505257 KF Annotated Mild in-vitro biogenic CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)[C@@H](OC(C)=O)C2 ZINC000085506431 KF Annotated Anodyne in-vitro biogenic COc1ccc(-c2cc(=O)c3c(O)c(O[C@]4(O)CCC[C@H](Cc5ccccc5)C4)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1 ZINC000085506435 KF Annotated Anodyne in-vitro biogenic O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OC5CCCC5)cc4)cc(=O)c3c(O)c2OC2(O)CCCCC2)[C@H](O)[C@H](O)[C@@H]1O ZINC000085506490 KF Annotated Anodyne in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@@H]1O[C@H](CO)[C@]23OC(CCCO)=c4nc([C@H](C)C5CCCCC5)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507201 KF Annotated Mild in-vitro biogenic CNCN[C@@H](CCC(=O)N[C@@H](CS[C@]12C=C[C@@]3(CCCCCC14CCCC4)CC(Cc1ccncc1)=C(CNC)[C@H]1C(=O)OC2=C13)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507448 KF Annotated Anodyne in-vitro biogenic CNCN[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CCCCCC14CCCC4)CC(Cc1ccncc1)=C[C@H]3C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507474 KF Annotated Anodyne in-vitro biogenic CNCN[C@@H](CCC(=O)N[C@@H](CS[C@]12C=C[C@@]3(CCCCCC14CCCC4)CC(Cc1ccncc1)=C[C@H]1C(=O)OC2=C13)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507477 KF Annotated Anodyne in-vitro biogenic CNCN[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@H](CC(Cc4ccncc4)=C[C@H]3C(=O)O2)CC2CCC(CC2)C12CCCC2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507479 KF Annotated Anodyne in-vitro biogenic CNCN[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CCCCCC14CCCC4)CC(Cc1ccncc1)=C(CCCO)[C@H]3C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507496 KF Annotated Anodyne in-vitro biogenic N[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CCCCCC14CCCC4)CC(Cc1ccncc1)=C[C@H]3C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507530 KF Annotated Anodyne in-vitro biogenic N[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CCCCCC14CCCC4)CC(Cc1ccncc1)=C(CCCO)[C@H]3C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507545 KF Annotated Anodyne in-vitro biogenic CCC1([C@@H](SC[C@H](NC(=O)CC[C@@](N)(O)C(=O)O)C(=O)N[C@@H](O)C(=O)O)C2=C3CC4(CCCC4)C(Cc4ccncc4)=C[C@H]3C(=O)O2)CCCC1 ZINC000085507558 KF Annotated Anodyne in-vitro biogenic CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc5c(cc4OC[C@H]31)[C@H](c1cccc(O)c1)CC[C@@]1(OO5)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]1OCCN)O[C@@H](CO)O2 ZINC000085507993 KF Annotated Reactive in-vitro biogenic CNC[C@H](N)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@]12CC[C@@H](c1cccc(O)c1)c1cc3c(cc1OO2)[C@H]1Oc2c(cc4c(c2CC(C)C)OCO4)[C@H]1CO3 ZINC000085508000 KF Annotated Reactive in-vitro biogenic CCc1cc(O)cc(Cc2cc3c(cc2OO[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2OCCN)[C@H]2Oc4c(cc5c(c4CC(C)C)O[C@H](CO)O5)[C@H]2CO3)c1 ZINC000085508004 KF Annotated Reactive in-vitro biogenic CCc1cc(O)cc(Cc2cc3c(cc2OO[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2OC[C@H](N)CNC)[C@H]2Oc4c(cc5c(c4CC(C)C)OCO5)[C@H]2CO3)c1 ZINC000085508018 KF Annotated Reactive in-vitro biogenic COc1ccc(/C=C/C(=O)O[C@H]2C[C@]34CCN[C@@]35C[C@H](O[C@@]5(OC)[C@H]2OC)c2ccc(OC)c(O)c24)cc1O ZINC000085508046 KF Annotated Anodyne in-vitro biogenic CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc(OO[C@@H]5[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]5OCCN)c(Cc5cccc(O)c5)cc4OC[C@H]31)OCO2 ZINC000085508071 KF Annotated Reactive in-vitro biogenic CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc(OO[C@@H]5[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]5OCCN)c5c(c4OC[C@H]31)Cc1ccc(O)cc1CC5)OCO2 ZINC000085508078 KF Annotated Reactive in-vitro biogenic CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc(OO[C@@H]5[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]5OCCN)cc(Cc5ccc(O)cc5)c4OC[C@H]31)OCO2 ZINC000085508088 KF Annotated Reactive in-vitro biogenic NCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H]2O/C=C\[C@H](c3cccc(O)c3)c3cc4c(cc3OO[C@H]21)[C@H]1Oc2cc3c(cc2[C@H]1CO4)OCO3 ZINC000085508132 KF Annotated Reactive in-vitro biogenic CC(C)CCc1cc(OO[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2OCCN)cc2c1OC[C@@H]1c3cc4c(c(CC(C)C)c3O[C@H]21)OCO4 ZINC000085508134 KF Annotated Reactive in-vitro biogenic CC(C)CCc1cc(OO[C@@H]2[C@@H](O)[C@@H]3O[C@@H](CCO)CC[C@H](OC(=O)CC(=O)O)[C@H]3O[C@H]2OCCN)cc2c1OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4 ZINC000085508179 KF Annotated Reactive in-vitro biogenic CCCCCc1cc(OO[C@@H]2[C@@H](O)[C@@H]3O[C@@H](CCO)CC[C@H](OC(=O)CC(=O)O)[C@H]3O[C@H]2OCCN)cc2c1OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4 ZINC000085508198 KF Annotated Reactive in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(C[N+]4=CC5=CC=NC5=C4)cc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](Cc3ccccc3)[C@@H]21 ZINC000085509195 KF Annotated Anodyne in-vitro biogenic COc1c2ccc3c1O[C@H]1c4c(C[N+]5=CC6=CC=NC6=C5)cc(O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4O[C@@H](Cc4ccc(cc4)CCO2)[C@@H]31 ZINC000085509229 KF Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(C[N+]4=CC5=CC=NC5=C4)cc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC3(CCCCC3)[C@@H]21 ZINC000085509276 KF Annotated Anodyne in-vitro biogenic NCCOc1ccc(/C=C/C(=O)CO[C@@]2(C(=O)O)C[C@@H](O)[C@H]3OC[C@@H](CCc4ccccc4)C[C@@]4(C(=O)/C=C/c5cc(O)c(O)cc5CO)O[C@@H]3[C@@H]2C[C@@H]4CO)cc1O ZINC000085509433 KF Annotated Mild in-vitro biogenic CNC[C@@]12C[C@](OCC(=O)/C=C/c3ccc(OCCN)c(O)c3)(C(=O)O)C[C@@H](O)[C@H]1OC[C@@H](CCc1ccccc1)C[C@@H](C(=O)/C=C/c1cc(O)c(O)cc1CO)O2 ZINC000085509438 KF Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(O)c1)CO[C@@]1(C(=O)O)C[C@@H](O)[C@H]2OCCC[C@]3(C(=O)/C=C/c4ccc(O)c(O)c4)CC[C@@H]1[C@H]2O3 ZINC000085509674 KF Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(O)c1)CO[C@@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@H](OC2(C(=O)/C=C/c3ccc(O)c(O)c3)CCCCC2)C1 ZINC000085509684 KF Annotated Mild in-vitro biogenic NC1=N[C@H](/C(=C\C(=O)O)[C@@H](C[C@H]2CCc3cc4ccc(CC=O)cc4cc3[C@@H]2CCC[C@@H](N)CC[C@H](C=O)CCCO)Nc2[cH-]ccn2)C[C@H]([C@H](O)[C@H](O)CO)N1 ZINC000085509820 KF Annotated Mild in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COCC[C@H]6[C@H]5C)CO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511105 KF Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@H]5C6=C(CC=C6[C@H]6COCC[C@H]6[C@@H]5C)CO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511209 KF Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H]4CCC[C@@H]5COC[C@@H](CCCO)[C@@H]54)[C@H](O)[C@H]3O)c2c1O ZINC000085511341 KF Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)[C@H]4CCOC[C@]45CC[C@@H](CO)C5)[C@H](O)[C@H]3O)c2c1O ZINC000085511387 KF Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)[C@H]4CCOC[C@]45CC[C@H](CCO)C5)[C@H](O)[C@H]3O)c2c1O ZINC000085511395 KF Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H]4CCC[C@@H]5COCC[C@H]45)[C@H](O)[C@H]3O)c2c1O ZINC000085511433 KF Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H]4[C@]5(CC[C@@H]6CCC[C@H](C=CO5)[C@@]64O)[C@H](O)[C@H]3O)c2c1O ZINC000085511635 KF Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H]([C@]4(O)CCCC5(CCCC5)C4)[C@@H](O)[C@H](O)[C@H]3O)c2c1O ZINC000085511653 KF Annotated Anodyne in-vitro biogenic CCCCC[C@@H]1CCC[C@@]1(O)[C@H]1O[C@@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085511711 KF Annotated Anodyne in-vitro biogenic Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@@H](O)CC[C@@H](C)[C@]4(O)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1 ZINC000085511727 KF Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H]([C@]4(O)CCCC5(CCCC5)C4)[C@@H](O)[C@H](O)[C@H]3O)c2c1O ZINC000085511741 KF Annotated Anodyne in-vitro biogenic Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](C4(O)CCCCC4)[C@@H](O)[C@H](O)[C@H]3O)cc(C(=O)O)cc2c1O ZINC000085511775 KF Annotated Anodyne in-vitro biogenic Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](C4(O)CCCC4)[C@@H](O)[C@H](O)[C@H]3O)cc(C(=O)O)cc2c1O ZINC000085511782 KF Annotated Anodyne in-vitro biogenic Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](C4(O)CCCC4)[C@@H](O)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1 ZINC000085511817 KF Annotated Anodyne in-vitro biogenic CCCCCCC[C@@]1(O)[C@@H](CO)O[C@@H](Oc2cc(C(=O)O)cc3cc(C)c(C(C)=O)c(O)c23)[C@H](O)[C@H]1O ZINC000085511827 KF Annotated Mild in-vitro biogenic CC1(C)O[C@H]2[C@@]3(CC[C@@H](CO)C3)C(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@@]24CC=C[C@@]13C(=O)[C@H]4O ZINC000085530408 KF Annotated Anodyne in-vitro biogenic CC1(C)O[C@H]2[C@@H]3CC[C@H]4C[C@@]5(C)[C@H](c6ccoc6)OC(=O)[C@H]6O[C@]65[C@]56CC=C[C@]1(C(=O)[C@H]5O)[C@@]2(COC3=O)[C@@H]46 ZINC000085530478 KF Annotated Anodyne in-vitro biogenic COC1=C(CO)C(=O)O/C1=C1/OC2=CC[C@@H]3CC[C@](O)([C@@H]4C=CC[C@H](C)C4)[C@@H]4CCC[C@@H]([C@H]2[C@@H]1CO)N34 ZINC000085532262 KF Annotated Anodyne in-vitro biogenic COC1=C(CO)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]([C@@H](O)[C@@H]5C=CC[C@@H](C)C5)N4C3)[C@H]2[C@@H]1CO ZINC000085532299 KF Annotated Anodyne in-vitro biogenic COC1=C(CO)C(=O)O/C1=C1/OC2=CC[C@@H]3CC[C@H]4CC[C@@H]([C@H]2[C@@H]1CO)N3[C@@H]4[C@@H](O)[C@@H]1C=CC[C@@H](C)C1 ZINC000085532302 KF Annotated Anodyne in-vitro biogenic CC[C@H](O)[C@@H]1C[C@H](Cc2ccccc2)C[C@H]2[C@@H]3C(=CCCN12)O/C(=C1/OC(=O)C(CO)=C1OC)[C@H]3CO ZINC000085532365 KF Annotated Anodyne in-vitro biogenic C=C1[C@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@@H](O)C[C@@]3(C(C)(C)O)[C@H](OC(C)=O)[C@H]12 ZINC000085540271 KF Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]3OC(=O)[C@H](O)[C@@H](c1ccccc1)N(C)C ZINC000085540380 KF Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3O ZINC000085540384 KF Annotated Anodyne in-vitro biogenic C=C1[C@H](OC(=O)[C@H](O)[C@H](c2ccccc2)N(C)C)C[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)C(=O)C3=C(C)[C@@H](O)[C@H](O)[C@@H](C[C@H]12)C3(C)C ZINC000085541392 KF Annotated Mild in-vitro biogenic CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(c(OC)c3)/C=C\NC(=O)[C@H]3CCCN3C(=O)[C@H]21 ZINC000085542492 KF Annotated Anodyne in-vitro biogenic COc1ccc(C(=O)O[C@H]2C=COC=C3C=C4C(=O)N(C)C(=S)C(=O)N4[C@@H]32)cc1Oc1cc(C=O)ccc1O ZINC000085546845 KF Annotated Anodyne COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)c(O)c3c2C(=O)C(C)=C(NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)C3=O ZINC000085548966 KF Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)/C=C/[C@@H]1C ZINC000085550261 KF Annotated Anodyne CC(=O)O[C@H]1C[C@H](C)[C@@]23C[C@@]4(C)[C@@H](C)[C@H]5C(=O)O[C@@](C)(O[C@]4(OC[C@@]24C=CC(=O)OC(C)(C)[C@H]14)O3)[C@H]5OC(C)=O ZINC000085550493 KF Annotated Anodyne COC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)[C@H]1C[C@]3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H](C)O[C@H]2CC(=O)O[C@@H]12 ZINC000085551049 KF Annotated Mild COC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)[C@H]1C[C@]3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2OC(=O)C[C@@H]2O[C@H]1C ZINC000085551838 KF Annotated Mild COC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)[C@H]1C[C@]3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)[C@]1(O)[C@H](C)O[C@@H](CC(=O)O)C[C@]1(CC(C)=O)C3=O ZINC000085551842 KF Annotated Clean COC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)[C@H]1C[C@]3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)[C@]1(O)[C@H](C)O[C@@H](CC(=O)O)C[C@@]1(Cl)C3=O ZINC000085551850 KF Annotated Clean CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]5O[C@H](O[C@@H]5C)[C@@H](O)/C(C)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000085553476 KF Annotated Anodyne Cc1cc(O)c2c(c1)[C@H](O)[C@]13Cc4cc(O)c5c(c4[C@H]1C=C[C@@H](O)[C@H]3OC2=O)C(=O)c1cccc(O)c1C5=O ZINC000085553569 KF Annotated Clean COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@](C)(O)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/[C@@](C)(O)[C@H](O)[C@@H](C)[C@H]1OC(C)=O ZINC000085554316 KF Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)c1c(O)c3c4c(c(O)cc(C)c4c12)C(=O)OC3=O ZINC000085555698 KF Annotated Reactive C[C@H]1OC(c2ccccc2O)=N[C@@H]1C(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O ZINC000085556903 KF Annotated Clean COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@]34O[C@](OC)(C[C@@H](OC(C)=O)[C@]3(C)[C@H]1C2)OC4(C)C ZINC000085558147 KF Annotated Anodyne COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@]34O[C@](OC)(C[C@@H](O)[C@]3(C)[C@H]1C2)OC4(C)C ZINC000085558157 KF Annotated Anodyne CS[C@@]1(CO)C(=O)N(C)[C@@](Cc2cn([C@]34C[C@]5(SC)C(=O)N(C)[C@@](CO)(SC)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc23)(SC)C(=O)N1C ZINC000085558345 KF Annotated Anodyne C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](CO)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C=C(NC1=O)C3=O ZINC000085561934 KF Annotated Anodyne COc1cc(O)c2c(c1O)C(=O)c1occ(CCc3cc4cc(OC(C)=O)oc(=O)c4c(O)c3O)c1C2=O ZINC000085562115 KF Annotated Clean CC(=O)O[C@H]1C[C@@]23COC(=O)/C=C(\C)CCOC(=O)/C=C/C=C/C(=O)O[C@@H]4C[C@@H](O[C@@H]2C=C1C)[C@@]1(CO1)[C@]43C ZINC000085563160 KF Annotated Anodyne COC1=C(C2=C(OC)C(=O)c3cc4cc(C)oc(=O)c4c(O)c3C2=O)C(=O)c2c(cc3c(c2O)C(=O)O[C@H](C)C3)C1=O ZINC000085563242 KF Annotated Mild CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC[C@]5(C)O[C@@H]5C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000085564235 KF Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]5O[C@@H](C/C(C)=C/C(=O)OC[C@@]2([C@H]2O[C@@H]12)[C@]4(C)[C@]31CO1)O[C@@H]5C ZINC000085564280 KF Annotated Anodyne COc1ccc2c3c4n(c2c1)[C@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@H]2CCCN2C(=O)[C@]1(O)[C@H]3O ZINC000085564406 KF Annotated Reactive CC(C)C(=O)c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12 ZINC000085564477 KF Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NO[C@@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2 ZINC000085566200 KF Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2 ZINC000085566203 KF Annotated Anodyne COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2 ZINC000085566208 KF Annotated Anodyne C[C@@H]1OC(c2ccccc2O)=N[C@@H]1C(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O ZINC000085566831 KF Annotated Clean CCOC(=O)CCc1cc2c([C@H]3CNC(=O)C34CCCC4)coc2c(OC2CCCCC2)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085567257 KF Annotated Anodyne in-vitro biogenic CNCO[C@]12Cc3c4c(c5c(c3O[C@@H]1c1ccc(O)c(c1)O[C@H](CO)CC#C[C@@H]2NCNC[C@H](C)O)CC[C@H](CO)O5)-c1ccc(O)cc1[C@H](Cc1ccc2c(c1)=C[CH+]N=2)C4 ZINC000085567910 KF Annotated Mild in-vitro biogenic CNCO[C@]1(CNCNC[C@H](C)O)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OC)c1)CC[C@@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2c(c1)=C[CH+]N=2)C3 ZINC000085567922 KF Annotated Mild in-vitro biogenic CNCO[C@]1(CNC)Cc2c(cc(OC(CO)CO)c3c2C[C@@H](Cc2ccc4c(c2)=C[CH+]N=4)c2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1 ZINC000085568027 KF Annotated Mild in-vitro biogenic CNCO[C@@H]1Cc2c(cc(OC(CO)CO)c3c2C[C@@H](Cc2ccc4c(c2)=C[CH+]N=4)c2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OCCO)c1 ZINC000085568035 KF Annotated Mild in-vitro biogenic COc1cc([C@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@H]2O)C[C@@H](Cc2ccc3c(c2)=C[CH+]N=3)c2cc(O)ccc2-4)cc(CCCO)c1O ZINC000085568058 KF Annotated Mild in-vitro biogenic COc1cc([C@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@H]2O)[C@@H](CC[n+]2cc[nH]c2)Cc2cc(O)ccc2-4)ccc1O ZINC000085568110 KF Annotated Anodyne in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@@H]3[C@H](CCCO)OC#CC[C@@H](O)[C@H]4C[C@@]2(OC=C[C@@H]4CC2(O)CCCC2)[C@@H](O)[C@@H]3O)cc1 ZINC000085592210 KF Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]([C@H](O)CCCO)[C@@H](O)[C@H](O)[C@]23C[C@@H](CO)[C@@H](CCO)C=C(CCCCC)O3)cc1 ZINC000085592229 KF Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@@H]3[C@H](CCCO)OC#CC[C@H](O)[C@@H](CCCO)C[C@@]2(OCCCCC)[C@@H](O)[C@@H]3O)cc1 ZINC000085592234 KF Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@@H]3[C@H](CCCO)OC#CC[C@@H](O)CC[C@@]2(OCCCCC)[C@@H](O)[C@@H]3O)cc1 ZINC000085592239 KF Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@@H]3[C@@H](O)[C@H](CCO)CC[C@@H]4C[C@@H](CCO)[C@@]2(OCCCCC)[C@@H](O)[C@@]43O)cc1 ZINC000085592242 KF Annotated Mild in-vitro biogenic Nc1cc(C2(C[C@@]3(O)[C@@H](O)[C@H](Oc4cccc5c4C(=O)[C@@H]4C(O)=CC(Cc6cccc(CO)c6)=C[C@@H]4C5=O)O[C@H](CO)[C@H]3O)CCCC2)ccn1 ZINC000085592404 KF Annotated Clean in-vitro biogenic CC1=C[C@@H]2C(=O)c3cccc4c3C(=O)[C@]2(CSSCNc2cc(ccn2)C[C@H]2CC[C@]3(CO)O[C@@H](O4)[C@H](O)[C@@]2(O)[C@@H]3O)C(O)=C1 ZINC000085592407 KF Annotated Reactive in-vitro biogenic CC1=C[C@@H]2C(=O)c3cccc4c3C(=O)[C@@]2(C(O)=C1)[C@H](CCCO)SSCNc1cc(ccn1)CC[C@@]1(O)[C@@H](O)[C@H](O4)O[C@H](CO)[C@H]1O ZINC000085592410 KF Annotated Reactive in-vitro biogenic CC1=C[C@@H]2C(=O)c3cccc4c3C(=O)[C@]2(CSSCNc2cc(ccn2)C[C@H]2C=C[C@]3(CO)O[C@@H](O4)[C@H](O)[C@@]2(O)[C@@H]3O)C(O)=C1 ZINC000085592412 KF Annotated Reactive in-vitro biogenic CC1=C[C@@H]2C(=O)c3cccc(O[C@@H]4O[C@@]5(CO)CC[C@@H](C6(c7ccnc(N)c7)CCCC6)[C@](O)([C@@H]5O)[C@H]4O)c3C(=O)[C@@H]2C(O)=C1 ZINC000085592414 KF Annotated Clean in-vitro biogenic Nc1cc(CC[C@@]2(O)[C@@H](O)[C@H](Oc3cccc4c3C(=O)[C@@H]3C(O)=CC(CC5CCCCC5)=C[C@@H]3C4=O)O[C@H](CO)[C@H]2O)ccn1 ZINC000085592424 KF Annotated Clean in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@H]1[C@H](O)[C@@H](COCC3=C4C=CC=C[C+]4N=C3)O[C@H](O2)[C@@]1(O)CO ZINC000085592466 KF Annotated Mild in-vitro biogenic COc1cc2c3c(O)c(c4c(c3c1)CC[C@H]1CCC[C@@H]41)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O2)[C@@H]1O ZINC000085592470 KF Annotated Mild in-vitro biogenic COc1cc2c3c(O)c(c(C4CCCC4)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O2)[C@@H]1O ZINC000085592472 KF Annotated Mild in-vitro biogenic COc1cc(O[C@H]2O[C@H](COCC3=C4C=CC=C[C+]4N=C3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c(C)cc2c1 ZINC000085592487 KF Annotated Mild in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1CO)C(=O)CCSS[C@H](Cc1ccccc1)[C@@H]1[C@H](CC=O)[C@@H](N)C=C[C@@]1(O)[C@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085592513 KF Annotated Reactive in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1CO)C(=O)CCSS[C@H](Cc1ccccc1)[C@@H]1C[C@@H](N)C=C[C@@]1(O)[C@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085592521 KF Annotated Reactive in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CCSS[C@@H](Cc1ccccc1)[C@@H](CCN)[C@H](O)[C@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085592536 KF Annotated Reactive in-vitro biogenic C/C(CCc1ccnc(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OCCO)C(=O)c1c(CC(C)C)cccc1C2=O ZINC000085592666 KF Annotated Clean in-vitro biogenic O=C1C[C@@H](CO)Oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(=O)cc(CO)oc6cc45)c(O)cc(O)c3c(O)c21 ZINC000085592864 KF Annotated Bother O=C1c2ccccc2C(=O)c2c1cc(Cc1ccccc1)c(O[C@H]1O[C@@H](C3(O)CCCCC3)[C@H](O)[C@@H](O)[C@@H]1O)c2O ZINC000085593161 KF Annotated Clean in-vitro biogenic O=C1c2ccccc2C(=O)c2c(O)c(O[C@H]3O[C@@H](C4(O)CCCCC4)[C@H](O)[C@@H](O)[C@@H]3O)cc(CCc3ccccc3)c21 ZINC000085593177 KF Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(CCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(C4(O)CCCC4)c3C=O)c(O)c1C2=O ZINC000085593207 KF Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(C[C@H](O)CCCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O ZINC000085593221 KF Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O ZINC000085593240 KF Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(CCCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O ZINC000085593256 KF Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(CCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C4CCCC4)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O ZINC000085593265 KF Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O ZINC000085593281 KF Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O ZINC000085593285 KF Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O ZINC000085593287 KF Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(CCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O ZINC000085593302 KF Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C4CCCC4)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O ZINC000085593313 KF Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(CCCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O ZINC000085593318 KF Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O ZINC000085593331 KF Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCNCC3)c(O)c1C2=O ZINC000085593341 KF Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O ZINC000085593352 KF Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1/C=C/c1cccc(CCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O ZINC000085593359 KF Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O ZINC000085593362 KF Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1/C=C/c1cccc(CCCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O ZINC000085593370 KF Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OCCN=C(N)N)c(Cc3cccc(CO)c3)c(O)c1C2=O ZINC000085593382 KF Annotated Mild in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c1C2=O ZINC000085593384 KF Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c1C2=O ZINC000085593389 KF Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O ZINC000085593410 KF Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCNCC3)c(O)c1C2=O ZINC000085593416 KF Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(CCCCO)c(O)c1C2=O ZINC000085593432 KF Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c1C2=O ZINC000085593445 KF Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1)C(=O)c1c(CC3=C[CH+]N=C3)c(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCC3)c(O)c1C2=O ZINC000085593470 KF Annotated Mild in-vitro biogenic Nc1ccc([C@@H]2CC[C@@]3(O)Cc4c(cc5oc([C@H](O)c6cc(O)cc(O)c6)cc(=O)c5c4O)O[C@@]3(CO)C2)cc1 ZINC000085593522 KF Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@@]1(CCC[C@@H]([C@@H]2CNC(=O)C2)C1)[C@H](OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593607 KF Annotated Reactive in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H](O)CO)[C@]2(CCC[C@@H]([C@@H]4CNC(=O)C4)C2)O3)C=C2N=CC=C21 ZINC000085593622 KF Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@](C)(CC[C@@H]1CNC(=O)C12CCCCC2)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593666 KF Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@](C)(CC[C@H]1CNC(=O)C12CCCC2)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593675 KF Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@](C)(C1CCCC1)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593713 KF Annotated Reactive in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(C[C@H](O)CC[C@@H]31)O[C@@H]2Cc1cccc(C(N)N)c1 ZINC000085594037 KF Annotated Anodyne in-vitro biogenic CNCC[C@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc(=O)c4c3O)OC2(C)C)O[C@@H]1CCc1ccnc(N)c1 ZINC000085594073 KF Annotated Anodyne in-vitro biogenic CNCC[C@@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc(=O)c4c3O)OC2(C)C)O[C@@H]1CCc1ccnc(N)c1 ZINC000085594075 KF Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(C1CCNCC1)[C@H](OC(=O)[C@@]1(C)O[C@@H]1Cc1cccc(C(N)N)c1)C3 ZINC000085594080 KF Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(C1CCNCC1)[C@H](OC(=O)[C@]1(C)O[C@@H]1Cc1cccc(C(N)N)c1)C3 ZINC000085594082 KF Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1Cc1cccc2c1CCN[C@H]2N)C3 ZINC000085594093 KF Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1Cc1cccc2c1CCN[C@H]2N)C3 ZINC000085594095 KF Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCO)O[C@@H]1CCc1ccnc(N)c1)C3 ZINC000085594096 KF Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCO)O[C@@H]1CCc1ccnc(N)c1)C3 ZINC000085594098 KF Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCO)O[C@@H]1Cc1cccc(C(N)N)c1)C3 ZINC000085594114 KF Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCO)O[C@@H]1Cc1cccc(C(N)N)c1)C3 ZINC000085594116 KF Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCCO)O[C@@H]1Cc1cccc(C(N)N)c1)C3 ZINC000085594135 KF Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCCO)O[C@@H]1Cc1cccc(C(N)N)c1)C3 ZINC000085594137 KF Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@]13C=C[C@@H](SSC4(CCCCC4)CNCCO2)[C@](CO)(O1)[C@]1(O)C[C@H]2C=C[C@H](O)[C@H](CO)[C@H]2[C@@]3(O)[C@H]1O ZINC000085594192 KF Annotated Reactive in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@]13C=C[C@@H](SSC4(CCCCC4)CNCCO2)[C@](CO)(O1)[C@]1(O)C[C@H]2CC[C@@H](O)[C@H](CO)[C@H]2[C@@]3(O)[C@H]1O ZINC000085594202 KF Annotated Reactive in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@@H]1O[C@@](CO)(CSSC[C@@H](CCC(C)C)NCCO2)[C@]2(O)C[C@@H]3C=C[C@H](O)[C@@H](CO)[C@H]3[C@@]1(O)[C@H]2O ZINC000085594207 KF Annotated Reactive in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@@H]1O[C@@](CO)(CSSC3(CCCCC3)CNCCO2)[C@]2(O)C[C@H]3CC[C@H](O)[C@H](CO)[C@H]3[C@@]1(O)[C@H]2O ZINC000085594213 KF Annotated Reactive in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@]13C=C[C@@H](SSC4(CCCC4)CNCCO2)[C@](CO)(O1)[C@]1(O)C[C@H]2CC[C@H](O)[C@H](CO)[C@H]2[C@@]3(O)[C@H]1O ZINC000085594216 KF Annotated Reactive in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@@H]1O[C@@](CO)(CSSC[C@@H](CCC(C)C)NCCO2)[C@]2(O)C[C@H]3CC[C@H](O)[C@@H](CO)[C@H]3[C@@]1(O)[C@H]2O ZINC000085594220 KF Annotated Reactive in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@@H]1O[C@@](CO)(CSSC[C@@H](CCC(C)C)NCCO2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085594293 KF Annotated Reactive in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@@H]1O[C@@](CO)(CSSC3(CCCCC3)CNCCO2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085594295 KF Annotated Reactive in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(c3c4oc(cc(=O)c4c2OC2CCCC2)[C@H](O)C[C@](CO)(N=C(N)N)CSSC3)O1 ZINC000085594378 KF Annotated Reactive in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(c3c4oc(c(CCO)c(=O)c4c2OC2CCCC2)[C@H](O)C[C@@H](N=C(N)N)CSSC3)O1 ZINC000085594385 KF Annotated Reactive in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(c3c4oc(c(CC=O)c(=O)c4c2OC2CCCC2)[C@H](O)C[C@@H](N=C(N)N)CSSC3)O1 ZINC000085594387 KF Annotated Reactive in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1ccc([C@@]3(O)c4cccc(O)c4C(=O)c4c(O)cc(CO)cc43)c(O)c1C2=O ZINC000085594514 KF Annotated Clean C/C=C(\CCO)C(=O)OC(C)(C)[C@]1(Cc2cc(N)ncc2CC(=O)N2CC(CNC)C2)Cc2cc3ccc(=O)oc3cc2O1 ZINC000085594630 KF Annotated Anodyne in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@]1(O)CC=C[C@@H]2CN(CCCOC)CC[C@H]21)C3 ZINC000085594717 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@]1(O)CCC[C@H]2CN(CCCOC)CC[C@@H]21)C3 ZINC000085594718 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\C[C@@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@](C)(O)C1CCCC1)C5)=N[CH+]C=4 ZINC000085594724 KF Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\CCC(=O)[C@@H](C3)c3cc4c(cc3CC[C@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@](C)(O)CCCCO)C5)=N[CH+]C=4 ZINC000085594766 KF Annotated Reactive in-vitro biogenic C/C=C(/CO)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)[C@H](CO)Cc1ccc(N)nc1 ZINC000085595178 KF Annotated Anodyne in-vitro biogenic C/C=C(/CO)C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595224 KF Annotated Anodyne in-vitro biogenic C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595285 KF Annotated Anodyne in-vitro biogenic C/C=C(/CCNC)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595291 KF Annotated Anodyne in-vitro biogenic C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C ZINC000085595300 KF Annotated Anodyne in-vitro biogenic C/C=C(/CCNC)C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C ZINC000085595306 KF Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\C[C@@H]2c3cc(CCO)ccc3C(CCC(C)C)=C[C@H]2CO)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)ccc1O ZINC000085595340 KF Annotated Anodyne in-vitro biogenic CCC[C@H](CCCO)CCC(=O)O[C@@H]1[C@@H](O)[C@H](CNC[C@H](C)O)O[C@@H](O)[C@@H]1OC(=O)/C(=C/c1ccc(O)c(OC)c1)C[C@H]1c2cc(CCO)ccc2CC[C@@H]1CO ZINC000085595352 KF Annotated Anodyne in-vitro biogenic CCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](CNC[C@H](C)O)O[C@@H](O)[C@@H]1OC(=O)/C(=C/c1ccc(O)c(OC)c1)C[C@H]1c2cc(CCO)ccc2CC[C@H]1CO ZINC000085595354 KF Annotated Anodyne in-vitro biogenic CCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](CNC[C@H](C)O)O[C@@H](O)[C@@H]1OC(=O)/C(=C/c1ccc(O)c(OC)c1)C[C@H](CCO)c1cccc(CCO)c1 ZINC000085595361 KF Annotated Anodyne in-vitro biogenic CCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@@H](O)[C@@H]1OC(=O)/C(=C/c1ccc(O)c(OC)c1)C[C@H](CCO)c1cccc(CCO)c1 ZINC000085595363 KF Annotated Anodyne in-vitro biogenic COCCC[C@H](/C(=C\c1ccc(O)c(OC)c1)C(=O)O[C@H]1[C@H](O)O[C@@H](C)[C@H](O)[C@H]1OC(C)=O)c1ccccc1 ZINC000085595389 KF Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\CCc2ccccc2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CC=C[C@@]2(O)O3)ccc1O ZINC000085595403 KF Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H](OCO)[C@H]2[C@@H](Cc3c[cH-]cn3)C[C@H](O)[C@H](Cc3cc(OC)c(O)c(OC)c3)[C@@H]2O)ccc1O ZINC000085595631 KF Annotated Anodyne in-vitro biogenic COc1cc2c(cc1O)[C@H](CCO)SSC[C@H](O)[C@@H](Cc1cc(OC)c(O)c(OCO)c1)[C@H](O)C[C@@H](OCO)CC2 ZINC000085595633 KF Annotated Reactive in-vitro biogenic COc1cc2c(cc1O)CSSC[C@H](O)[C@@H](Cc1cc(OC)c(O)c(OCO)c1)[C@H](O)C[C@@H](OCO)CC2 ZINC000085595652 KF Annotated Reactive in-vitro biogenic COc1cc(C[C@H]2CC[C@H]3C[C@@H](O)[C@@H](Cc4cc(OC)c(O)c(OC)c4)[C@H](O)[C@@H]3[C@H]2OCO)ccc1O ZINC000085595655 KF Annotated Anodyne in-vitro biogenic CCN[C@H](COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@H](CC(=O)O)Cc1ccnc(N)c1 ZINC000085596574 KF Annotated Anodyne in-vitro biogenic CCN[C@H](COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@H](CC(=O)O)Cc1ccnc(N)c1 ZINC000085596582 KF Annotated Anodyne in-vitro biogenic CCNC[C@H](CCO)Oc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@H]2CCO)cc(OC)c1O ZINC000085596623 KF Annotated Anodyne in-vitro biogenic CCN[C@H](CCC(=O)O)COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O ZINC000085596629 KF Annotated Anodyne in-vitro biogenic CCN[C@H](CCC(=O)O)COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O ZINC000085596636 KF Annotated Anodyne in-vitro biogenic CCNCCOc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O ZINC000085596645 KF Annotated Anodyne in-vitro biogenic CCNCCOc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O ZINC000085596664 KF Annotated Anodyne in-vitro biogenic CCCC[C@H](CCCO)[C@H](C[C@@H](OC(=O)[C@H](CNC)NC)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O ZINC000085596780 KF Annotated Anodyne in-vitro biogenic CNCC(=O)O[C@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1 ZINC000085596794 KF Annotated Anodyne in-vitro biogenic CCCCC[C@H](C[C@@H](OC(=O)[C@H](CNC)NC)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O ZINC000085596796 KF Annotated Anodyne in-vitro biogenic CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000085597202 KF Annotated Anodyne COc1c2c(c(O)c3c(=O)c4c(oc13)[C@@H](O)CC[C@@H]4O)-c1c3c(c4cc(C)[nH]c(=O)c4c1O)OCO[C@H]3C2 ZINC000085597211 KF Annotated Anodyne C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C(C=O)=C/C(=O)C(=O)CCC[C@@H](C)C/C=C/[C@@H]3[C@@H]1O ZINC000085601180 KF Annotated Reactive C=C(CC[C@]12O[C@@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000085601496 KF Annotated Mild investigational Oc1ccc([C@H]2Oc3c(cc([C@@H](c4ccc(O)c(O)c4)[C@H](O)Cc4cc(O)c(O)c(O)c4)c(O)c3O)C[C@@H]2O)cc1O ZINC000085612451 KF Annotated Clean CNCOc1c2cc(c3c1O[C@@H](O)[C@H]([C@@H]1C/N=C(\N)N[C@H](C(C)C)CSSC1)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OCO)c1C#CC2 ZINC000085626329 KF Annotated Reactive in-vitro biogenic CNCOc1c2cc(c3c1O[C@@H](O)[C@@H](C[C@H]1CCNC(NCC(C)C)=N1)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626424 KF Annotated Mild in-vitro biogenic CNCOc1c2cc(c3c1O[C@H](O)[C@@H](CC/N=C(\N)NCC(C)C)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626436 KF Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)O[C@H](O)[C@@H](C4)[C@H](C/N=C(\N)NCC(C)C)CC#C[C@@H](C3)[C@@H](O)CC(=O)CC2 ZINC000085626462 KF Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)O[C@H](O)[C@@H](CC/N=C(\N)NCC(C)C)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626493 KF Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)O[C@H](O)[C@H](CCN=C(N)N)[C@@H]4CCC[C@@H]3C[C@@H](O)CC(=O)CC2 ZINC000085626539 KF Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)O[C@H](O)[C@@H]([C@H](CN=C(N)N)Cc1ccccc1)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626544 KF Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)O[C@H](O)[C@@H](C1(CN=C(N)N)CCCC1)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626556 KF Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H](C[C@H]1CCNC(N)=N1)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626583 KF Annotated Mild in-vitro biogenic CNCc1cc(CCC(=O)CC(=O)CCC[C@H](CC[n+]2cc[nH]c2)NC(=N)NC)cc(OC2CCCC2)c1O ZINC000085626958 KF Annotated Clean in-vitro biogenic CNC(=N)N[C@H](CCCC(=O)[C@@H](CCO)C(=O)CCc1ccc(O)c(OC2CCCC2)c1)CC[n+]1cc[nH]c1 ZINC000085626983 KF Annotated Anodyne in-vitro biogenic COc1cc2cc(c1O)CN1C[C@@H](CC1=O)[C@@H](CCN=C(N)N)C/N=C(\N)NCSSCCCCCC[C@H](O)C[C@H](OC(C)=O)CC2 ZINC000085627405 KF Annotated Reactive in-vitro biogenic CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@@H]([C@H](CCN=C(N)N)CN=C(N)N)CC2=O)c(O)c(OC2CCCC2)c1)OC(C)=O ZINC000085627472 KF Annotated Mild in-vitro biogenic CCCC[C@@H]1CC[C@](CCc2cc(CN3C[C@H](CCN=C(N)N)CC3=O)c(O)c(OC)c2)(OC(C)=O)C[C@H]1O ZINC000085627509 KF Annotated Mild in-vitro biogenic CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@@H](CCN=C(N)N)CC2=O)c(O)c2c1CCCO2)OC(C)=O ZINC000085627519 KF Annotated Mild in-vitro biogenic CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@@H](CCN=C(N)N)CC2=O)c(O)c(OC)c1)OC(C)=O ZINC000085627534 KF Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@]2(C#C[C@H]3CCC[C@H]4C[C@@H](CCN4)Oc4cc(c(CO)cc4O)C[C@@H]31)CCN1C[C@@H]3C[C@H](C1)CN(CNC(=N)NC2)C3 ZINC000085627890 KF Annotated Mild in-vitro biogenic CC[C@@]1(CNC(=N)NC)C#C[C@H]2CCC[C@]3(CNC)C[C@H](CCN3)Oc3cc(c(CO)cc3O)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085627910 KF Annotated Mild in-vitro biogenic CNC(=N)N[C@@H]1CCC[C@H](O)[C@@]12C#C[C@@H]1CCC[C@H]3C[C@H](CCN3)Oc3cc(ccc3O)C[C@H]1[C@@H](OC(C)=O)C[C@@H](O)CC2 ZINC000085627930 KF Annotated Mild in-vitro biogenic CC[C@@]1(CNC(=N)NC)C#C[C@H]2CCC[C@H]3C[C@@H](CCN3)Oc3cc(c(CO)cc3O)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085627951 KF Annotated Mild in-vitro biogenic CNC(=N)N[C@@H]1CCCC[C@]12C#CC[C@@H](Cc1cc(OC3CCNCC3)c(O)cc1CO)[C@@H](OC(C)=O)C[C@@H](O)CC2 ZINC000085627997 KF Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)[C@@H]2CC[C@@H]3CN4C[C@@H]5C[C@@H](CN(CNC(=N)NC[C@@]3(C#CC[C@@H]1Cc1ccc(O)c(OC3CCNCC3)c1)C2)C5)C4 ZINC000085628039 KF Annotated Mild in-vitro biogenic CNC(=N)NC[C@]12C#CC[C@@H](Cc3ccc(O)c(OC4CCNCC4)c3)[C@@H](OC(C)=O)C[C@@H](O)[C@H](CC[C@@H]1C)C2 ZINC000085628083 KF Annotated Mild in-vitro biogenic CNC[C@@H]1C[C@H](Oc2cc(CC[C@H](C[C@@H](O)[C@@H]3CC[C@@H](C)[C@H](CNC(=N)NC)C3)OC(C)=O)ccc2O)CCN1 ZINC000085628121 KF Annotated Anodyne in-vitro biogenic CNC(=N)NC[C@H]1C[C@@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OC3CCNCC3)c2)OC(C)=O)[C@H](CCO)C[C@@H]1C ZINC000085628126 KF Annotated Anodyne in-vitro biogenic CC[C@]1(CNC(=N)NC)C#CC[C@H](Cc2ccc(O)c(OC3CCNCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628135 KF Annotated Mild in-vitro biogenic CNC(=N)NC[C@@H]1C[C@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OC3CCNCC3)c2)OC(C)=O)CC[C@H]1C ZINC000085628199 KF Annotated Anodyne in-vitro biogenic CC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@@H](O)CC[C@H]1CNC(=N)NCN2C[C@@H]3C[C@H](C2)[C@@H]2CC[C@H]1CN2C3 ZINC000085628209 KF Annotated Anodyne in-vitro biogenic CNC(=N)N[C@H]1C=CCC[C@@H]1CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O ZINC000085628236 KF Annotated Anodyne in-vitro biogenic CC[C@]1(CNC(=N)NC)C#CC[C@@H](Cc2ccc(O)c(OCCC=O)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628271 KF Annotated Mild in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc2c(cc1O)OC#CC[C@H]1C#C[C@@H](O)c3ccc(C(N)N)cc3CC3=CN=C4C=[N+](C=C34)[C@H]1O2 ZINC000085628712 KF Annotated Mild in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc(O[C@@H]2CC#C[C@H](O)c3ccc4c(c3CC3=CN=C5C=[N+]2C=C35)CCN[C@H]4N)c(O)cc1O ZINC000085628741 KF Annotated Mild in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc(O[C@H]2CC#C[C@H](O)c3ccc(C(N)N)cc3CC3=CN=C4C=[N+]2C=C34)c(O)cc1O ZINC000085628754 KF Annotated Mild in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(O[C@H]2CC#C[C@H](O)c3ccc(C(N)N)cc3CC3=CN=C4C=[N+]2C=C34)c1 ZINC000085628787 KF Annotated Mild in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(Cc4c(CO)ccc5c4CCN[C@H]5N)C3=C2)c1 ZINC000085628882 KF Annotated Anodyne in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(Cc4cc(C(N)N)ccc4CO)C3=C2)c1 ZINC000085628904 KF Annotated Anodyne in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc(OC[N+]2=CC3=NC=C(Cc4cccc(C(N)N)c4)C3=C2)c(O)cc1O ZINC000085628911 KF Annotated Anodyne in-vitro biogenic COc1cc2c(cc1O)[C@H](C[C@H](O)CO)C#C[C@H]([C@H](O)CCCC[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631205 KF Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@H](CCO)C#C[C@H]([C@H](O)CCC[C@H](CCO)[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631241 KF Annotated Mild in-vitro biogenic COc1cc(C[C@H](Cc2cnc[cH-]2)[C@H](O)CC(=O)CCc2ccc(O)c(OCNC[C@H](C)O)c2)ccc1O ZINC000085632399 KF Annotated Anodyne in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O)cc(O)c3c1C(=O)c1cc(CO)cc(O)c1C3=O)C2=O ZINC000085636823 KF Annotated Clean CC(C)[C@H](C)[C@@H](O)C(=O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3C(=O)[C@@H]4O[C@@]45C[C@@H](OC(=O)[C@H](O)C(C)(C)O)CC[C@]5(C)[C@]34O[C@@H]4C[C@@]21C ZINC000085639014 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@H]2O[C@@H]3Cc4c(c5cc(OC(C)=O)c(OC(C)=O)cc5c5cc(OC(C)=O)c(OC(C)=O)cc45)O[C@@H]3O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000085641029 KF Annotated Bother CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@@H]2COC(=N2)[C@H](C(C)C)NC(=O)c2nc1oc2C ZINC000085643224 KF Annotated Anodyne CO/N=C/C=C\C(=O)N/C=C/C[C@@H]1CC(=O)O[C@@H](C)/C=C/[C@@H](O)/C(C)=C\Cc2cccc(O)c2C(=O)O1 ZINC000085643835 KF Annotated Mild CC1(C)OC[C@@H]([C@]2(C)C=C3CC[C@H]4C(C)(C)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]4(C)[C@H]3CC2)O1 ZINC000085644557 KF Annotated Anodyne in-vitro biogenic CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](O[C@@H]2CC[C@]3(C)C(=CC[C@H]4C(=O)O[C@H]5CO[C@]6(C)OC=C(CC[C@@H]43)[C@H]56)C2)[C@@H]1O ZINC000085645783 KF Annotated Anodyne in-vitro biogenic CC(=O)CCc1ccc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2C(=O)/C=C/c2ccccc2)cc1 ZINC000085645855 KF Annotated Mild in-vitro biogenic C=C1[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)C(C)(C)[C@H]2O[C@](O)(CC2=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000085646004 KF Annotated Mild in-vitro biogenic CC[C@H]1C(=O)O[C@H](C)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/[C@@H](O)[C@H](C(=O)O)[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)C[C@@H]1O ZINC000085647413 KF Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2C)N(C)C3=O)cc1 ZINC000085648314 KF Annotated Anodyne in-vitro biogenic CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000085665620 KF Annotated Anodyne COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@H](O)[C@]3(C)[C@@H]1C2)OC4(C)C ZINC000085744724 KF Annotated Anodyne in-man endogenous COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@H](O)[C@]3(C)[C@@H]1C2)OC4(C)C ZINC000085744725 KF Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@H](O)[C@]3(C)[C@@H]1C2)OC4(C)C ZINC000085744728 KF Annotated Anodyne in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@@]34O[C@@](OC)(C[C@H](O)[C@]3(C)[C@@H]1C2)OC4(C)C ZINC000085744734 KF Annotated Anodyne in-man COc1cc2c(O)c3c(c(O)c2c(O)c1-c1c(OC)cc2c(O)c4c(c(O)c2c1O)C(=O)C[C@@](C)(O)C4=O)C(=O)C[C@@](C)(O)C3=O ZINC000085762832 KF Annotated Clean CCCC[C@@H](C)C(=O)[C@@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000085766749 KF Annotated Anodyne in-man CCCC[C@H](C)C(=O)[C@@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000085766751 KF Annotated Anodyne in-man CCCC[C@@H](C)C(=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000085766754 KF Annotated Anodyne in-man CCCC[C@H](C)C(=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000085766756 KF Annotated Anodyne in-man CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@H](O)CCCCC[C@H](O)[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000085766809 KF Annotated Anodyne in-man CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@H](O)CCCCC[C@H](O)[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000085766812 KF Annotated Anodyne in-man CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@H](O)CCCCC[C@H](O)[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000085766814 KF Annotated Anodyne in-man CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@H](O)CCCCC[C@H](O)[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000085766816 KF Annotated Anodyne in-man CCCCOC(=O)[C@H](CO)Oc1c(OC)cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)cc1OC ZINC000085842792 KF Annotated Anodyne C=C(C)[C@]12O[C@]3(c4ccccc4)O[C@H]1[C@H]1[C@H]4O[C@]4(CO)[C@@H](O)[C@@]4(O)C(=O)C(C)=C[C@H]4[C@]1(O3)[C@H](C)[C@@H]2OC(=O)/C=C/c1ccccc1 ZINC000085843243 KF Annotated Mild C=C(C)[C@]12O[C@]3(c4ccccc4)O[C@H]1[C@H]1[C@H]4O[C@]4(CO)[C@@H](O)[C@@]4(O)C(=O)C(C)=C[C@H]4[C@]1(O3)[C@@H](C)[C@@H]2OC(=O)/C=C/c1ccccc1 ZINC000085843247 KF Annotated Mild C=C(C)[C@]12O[C@]3(c4ccccc4)O[C@H]1[C@H]1[C@H]4O[C@]4(CO)[C@@H](O)[C@@]4(O)C(=O)C(C)=C[C@H]4[C@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000085843251 KF Annotated Mild C=C(C)[C@]12O[C@]3(c4ccccc4)O[C@H]1[C@H]1[C@H]4O[C@]4(CO)[C@@H](O)[C@@]4(O)C(=O)C(C)=C[C@H]4[C@]1(O3)[C@@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 ZINC000085843254 KF Annotated Mild CCCCCCCCCCCCC(=O)O[C@@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1 ZINC000085848133 KF Annotated Anodyne C=C[C@@]1(C)CC(=O)[C@@H]2[C@]3(C)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C1=O)C(C)(C)[C@H](OC(C)=O)[C@H](O)[C@@H]3OC(=O)c1ccccc1 ZINC000085864132 KF Annotated Mild in-vitro biogenic COc1cc([C@H]2OC[C@@](O)(Cc3cc(OC)c4c(c3)[C@@H](CO)[C@H](c3ccc(O)c(OC)c3)O4)[C@H]2CO)ccc1O ZINC000085884665 KF Annotated Anodyne COc1cc([C@H]2OC[C@@](O)(Cc3cc(OC)c4c(c3)[C@H](CO)[C@H](c3ccc(O)c(OC)c3)O4)[C@H]2CO)ccc1O ZINC000085884674 KF Annotated Anodyne COc1c2c(c(O)c3c(=O)c4c(oc13)[C@@H](O)CC[C@@H]4O)-c1c3c(c4cc(C)n(C)c(=O)c4c1O)OCO[C@H]3C2 ZINC000085885113 KF Annotated Anodyne O=C(O)c1cc(O)c(O)c(O)c1Oc1cc(C(=O)O)c(-c2c(C(=O)O)cc(Oc3c(C(=O)O)cc(O)c(O)c3O)c(O)c2O)c(O)c1O ZINC000085886094 KF Annotated Clean C=C1C[C@H](OC(=O)[C@@](C)(CCl)OCCc2ccc(O)cc2)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl ZINC000085904198 KF Annotated Reactive CC(=O)CCc1ccc(O[C@H]2O[C@@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@@H](O)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1 ZINC000085909520 KF Annotated Clean in-man CC(=O)CCc1ccc(O[C@@H]2O[C@@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@@H](O)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1 ZINC000085909521 KF Annotated Clean in-man CC(=O)CCc1ccc(O[C@H]2O[C@@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1 ZINC000085909524 KF Annotated Clean in-man CC(=O)CCc1ccc(O[C@@H]2O[C@@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1 ZINC000085909527 KF Annotated Clean in-man COC1=CC(=O)c2c(O)c(OC)c3c(c2C1=O)-c1c2c(c(O)c(OC)c1[C@H](C(C)=O)[C@](C)(O)C3)C(=O)C=C(OC)C2=O ZINC000085917044 KF Annotated Mild CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C[C@H](C)C/C=C/[C@@H]2[C@H](O)[C@@](C)(O)[C@H](C)[C@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]213 ZINC000085932297 KF Annotated Anodyne in-man CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C[C@@H](C)C/C=C/[C@@H]2[C@H](O)[C@@](C)(O)[C@H](C)[C@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]213 ZINC000085932300 KF Annotated Anodyne in-man CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C[C@H](C)C/C=C/[C@H]2[C@H](O)[C@@](C)(O)[C@H](C)[C@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000085932305 KF Annotated Anodyne in-man CCCc1c(Cl)c2c(c(=O)n1C)C(=O)c1c(ccc3c(OC)c(O)c4c(=O)c5c(oc4c13)[C@@H](O)C[C@H](O)[C@@H]5O)C2=O ZINC000085945106 KF Annotated Clean O=c1oc2c(O)c(O)c(-c3c(O)c(O)c4oc(=O)c5cc(O)c(O)c6oc(=O)c3c4c65)c3c(=O)oc4c(O)c(O)cc1c4c23 ZINC000085953513 KF Annotated Clean in-man O=c1ccc2ccc(Oc3cc4ccc(O)c(-c5c(O[C@H]6OC[C@@](O)(CO)[C@@H]6O)ccc6ccc(=O)oc56)c4oc3=O)cc2o1 ZINC000085974506 KF Annotated Anodyne CN1C(=O)N(C)[C@]2(C1=O)c1[nH]c3ccccc3c1C[C@]1(C(=O)N(C)C(=N)N1C)[C@H]2c1c[nH]c2ccccc12 ZINC000085975000 KF Annotated Anodyne CCCc1c(Cl)c2c(c(=O)n1C)C(=O)c1c(ccc3c(OC)c4oc5c(c(=O)c4c(O)c13)[C@H](O)[C@H](O)CC5=O)C2=O ZINC000085989962 KF Annotated Clean NC(=O)C1(NC(=O)C(=O)N/C=C\c2c[nH]c3cc(Br)c(Br)cc23)CSSC1 ZINC000085991201 KF Annotated Reactive COC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C\c1ccc(O)c2c1[C@@H](C(=O)OC)[C@H](c1ccc(O)c(O)c1)O2 ZINC000085997291 KF Annotated Clean COC(=O)C[C@](O)(Cc1ccccc1)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000086042302 KF Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@](C)(O)[C@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)C[C@H]1C[C@H](N(C)C)C[C@]2(C)O1 ZINC000087515346 KF Annotated Anodyne in-vitro CC(/C=C/C=C1/Cc2cc(S(=O)(=O)O)ccc2N1CCS(=O)(=O)O)=C\C=C\C1=[N+](CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1 ZINC000087520266 KF Annotated Anodyne in-vitro CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC ZINC000087528482 KF Annotated Anodyne in-vitro NCCCC[C@H](NC(=O)COC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1)C(=O)O ZINC000087528665 KF Annotated Reactive in-vitro CCCCCCCC/C=C\CC/C=C/[C@H]1C[C@H]([C@](O)(CC(=O)O[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O1 ZINC000087529367 KF Annotated Mild in-vitro CCCCC/C=C\C/C=C\CC/C=C/[C@H]1C[C@H]([C@](O)(CC(=O)O[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O1 ZINC000087529370 KF Annotated Anodyne in-vitro CC(=O)O[C@H](C)/C=C\C(=O)N[C@H]1C[C@@H](C)[C@@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@](O)(CCl)[C@@H]2O)O[C@H]1C ZINC000087529426 KF Annotated Reactive in-vitro CC(=O)O[C@H](C)/C=C\C(=O)N[C@H]1C[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@](O)(CCl)[C@@H]2O)O[C@H]1C ZINC000087529429 KF Annotated Reactive in-vitro CC(=O)O[C@H](C)/C=C\C(=O)N[C@@H]1C[C@@H](C)[C@@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@](O)(CCl)[C@@H]2O)O[C@H]1C ZINC000087529432 KF Annotated Reactive in-vitro CC(=O)O[C@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@](O)(CCl)[C@@H]2O)O[C@H]1C ZINC000087529435 KF Annotated Reactive in-vitro CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@@]2(C)[C@H]4CC(=O)[C@]2(O)c2ccc4ccncc4c2)C=C3[C@@H](O)[C@@H]1O ZINC000087529857 KF Annotated Anodyne in-vitro COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCC(=O)N3CC[C@@H](F)C3)=N2)n1 ZINC000088285548 KF Annotated Anodyne CNC(=O)c1cccc(C)c1Nc1nc(N2CCN(c3ccccc3Cl)CC2)nc(N2CSC[C@H]2C(=O)NC)n1 ZINC000089469901 KF Annotated Anodyne CNC(=O)c1cccc(C)c1Nc1nc(N2CCN(c3ccccc3Cl)CC2)nc(N2CSC[C@H]2COCC(=O)NO)n1 ZINC000089469907 KF Annotated Bother O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Cl)cc(Br)c1O ZINC000089780953 KF Annotated Clean O=C(O)C[C@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Cl)cc(Br)c1O ZINC000089780958 KF Annotated Clean CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn6c5c4OC[C@@H]6C)CC3)c(F)c2)C(=O)O1 ZINC000009133501 KF Annotated Anodyne COC(=O)[C@]1(C)Nc2c(O)cc3c(c(CO)cn3C(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)c2C1=O ZINC000090529136 KF Annotated Anodyne C/C(=C/C(=O)N(O)CCC[C@H]1N=C(O)[C@@H](CCCN(O)C(=O)/C=C(/C)CCOC(=O)[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)/N=C(/C)O)N=C1O)CCO ZINC000094437890 KF Annotated Mild in-vitro metabolite C/C(=C/C(=O)N(O)CCC[C@@H]1N=C(O)[C@@H](CCCN(O)C(=O)/C=C(/C)CCOC(=O)[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)/N=C(/C)O)N=C1O)CCO ZINC000094437891 KF Annotated Mild in-vitro metabolite C/C(=C/C(=O)N(O)CCC[C@H]1N=C(O)[C@H](CCCN(O)C(=O)/C=C(/C)CCOC(=O)[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)/N=C(/C)O)N=C1O)CCO ZINC000094437892 KF Annotated Mild in-vitro metabolite C/C(=C/C(=O)N(O)CCC[C@@H]1N=C(O)[C@H](CCCN(O)C(=O)/C=C(/C)CCOC(=O)[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)/N=C(/C)O)N=C1O)CCO ZINC000094437893 KF Annotated Mild in-vitro metabolite CC(=O)O[C@H]1C[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H](OC(C)=O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]2(C)[C@H]1[C@@](C)(O)[C@H]1C[C@@](C)(O)[C@@H](C)C(=O)O1 ZINC000095099092 KF Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@@]4(O)[C@H](OC(C)(C)[C@H]4O)[C@@H](C)[C@@H]3[C@@]12C ZINC000095099365 KF Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@@]4(O)[C@H](OC(C)(C)[C@H]4O)[C@@H](C)[C@@H]3[C@@]12C ZINC000095099367 KF Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@@]4(O)[C@H](OC(C)(C)[C@H]4O)[C@@H](C)[C@@H]3[C@@]12C ZINC000095099369 KF Annotated Anodyne in-vitro biogenic CC(=O)OC(C)(C)[C@@H]1O[C@]23O[C@H]1C[C@H](C)[C@@H]2[C@]1(C)[C@@H](O)C[C@@]24C[C@@]25CC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@@H]4[C@@]1(C)[C@@H]3O ZINC000095099482 KF Annotated Anodyne in-vitro biogenic C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]63)[C@@H](O)C[C@]54C)C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000095535803 KF Annotated Anodyne CC[C@@H](C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2C3=CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000095535841 KF Annotated Anodyne C=C1[C@H](OCC(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)[C@@H]2O[C@](O)([C@H](C)[C@@H]2OC(C)=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000095536877 KF Annotated Mild CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)C(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000095538457 KF Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)C(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000095539260 KF Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)C(C)(C)C)c4ccco4)[C@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000095539290 KF Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)C[C@H](NC(C)=O)C(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1 ZINC000095539833 KF Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000095539952 KF Annotated Clean CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H](N(C)C)[C@@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000095539953 KF Annotated Clean CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000095539954 KF Annotated Clean CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H](N(C)C)[C@@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000095539955 KF Annotated Clean CC[C@@H](C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2C3=CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)OC)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000095539994 KF Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](OC(=O)CN)[C@]3(O)C(=O)OC)C2)C1 ZINC000095540029 KF Annotated Anodyne CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOC(=O)CCC(=O)OC[C@H]3O[C@@H](n4cnc(C(N)=O)n4)[C@@H]4OC(C)(C)O[C@H]34)S(C)(=O)=O)c(C3CC3)cc12 ZINC000095540266 KF Annotated Anodyne CC[C@@H](C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000095540285 KF Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)C[C@@H](C)CCCCCOC(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O[C@H]3C[C@@]2(O)C(C)(C)C1=C3C ZINC000095540454 KF Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)C[C@@H](C)CCCCCOC(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C ZINC000095540455 KF Annotated Anodyne CCCc1nnc(C[C@H](C[C@H](O)CN2CCN(Cc3ccc(-c4ccc(Cl)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1 ZINC000095540708 KF Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@@H]1C[C@]2(OC(C)=O)[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1 ZINC000095540746 KF Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCCCCCCCCCCNC[C@H](O)COC[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@H]34)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000095541996 KF Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@@H]3C[C@@](O)([C@H](C)OC(=O)CCCCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000095542181 KF Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@H]3C[C@@](O)([C@H](C)OC(=O)CCCCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000095542182 KF Annotated Anodyne C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(CCOC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 ZINC000095542296 KF Annotated Mild CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)/C=C/COC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C ZINC000095542559 KF Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)/C=C/CCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C ZINC000095542598 KF Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095542821 KF Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095542822 KF Annotated Anodyne CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)[C@H]1O ZINC000095542850 KF Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCC(=O)N2CCN(c3ccccc3)CC2)/C=C/C(C)=C/[C@H]1CO ZINC000095543066 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCC(=O)N2CCN(c3ccccc3)CC2)/C=C/C(C)=C/[C@@H]1CO ZINC000095543067 KF Annotated Mild C[C@]12CC[C@@H]3OC(=O)[C@@]45C[C@@H](C[C@@H](O)[C@H]4[C@]34CO[C@H](OC1)[C@@H]42)[C@@]1(CCC2=C(O1)[C@]13C[C@H]2C[C@@H](O)[C@H]1[C@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42)C5=O ZINC000095543227 KF Annotated Anodyne CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@@]2(C)[C@H]3C[C@H](OC(C)=O)[C@@H]2[C@H](C)C(=O)CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1 ZINC000095543750 KF Annotated Anodyne CC(C)C[C@@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N ZINC000095546344 KF Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000095546393 KF Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000095546394 KF Annotated Anodyne CN(C)Cc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc4cc(C(F)(F)F)nn4-c4ccc(Cl)cc4)N3C2=O)cc1 ZINC000095546419 KF Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)CCCCC(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C ZINC000095546535 KF Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)CCCCC(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O[C@H]3C[C@@]2(O)C(C)(C)C1=C3C ZINC000095546536 KF Annotated Anodyne C/C1=C\[C@@H](OC(=O)CNC(=O)CNC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O ZINC000095546958 KF Annotated Reactive CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@H](C)OC(C)=O ZINC000095547313 KF Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)C[C@@H](C)CC/C=C/CCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@@]2(O)C(C)(C)C1=C3C ZINC000095547506 KF Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)C[C@@H](C)CC/C=C/CCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C ZINC000095547507 KF Annotated Anodyne CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2cccnc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2cccnc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C ZINC000095547578 KF Annotated Anodyne COc1ccc(C[C@H]2C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095547854 KF Annotated Anodyne N=C(N)NCCCCN1C(=O)[C@](O)(Cc2c[nH]c3cc(Br)ccc23)[C@@H](c2c[nH]c3cc(Br)ccc23)[C@]1(O)C(=O)NCCCCN ZINC000095548062 KF Annotated Anodyne N=C(N)NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCN ZINC000095548063 KF Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000095548252 KF Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000095548253 KF Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000095548254 KF Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000095548255 KF Annotated Anodyne C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1 ZINC000095549214 KF Annotated Mild CSCCCNC(=O)c1csc([C@@H](CSC)NC(=O)CCNC(=O)[C@@H](NC(=O)OCC(Br)(Br)Br)[C@H](C)O)n1 ZINC000095549843 KF Annotated Anodyne CSCCCNC(=O)c1csc([C@@H](CSC)NC(=O)CCNC(=O)[C@@H](NC(=O)OCC(Br)(Br)Br)[C@@H](C)O)n1 ZINC000095549844 KF Annotated Anodyne Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCNC(=N)N)CC5)CCOCC4)c3Cl)c2n1 ZINC000095550096 KF Annotated Anodyne COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@H](O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)[C@H]1COC(=O)[C@@H]1C2)OCO3 ZINC000095550994 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(-c3cn(CCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1 ZINC000095550997 KF Annotated Clean C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@@H]2[C@@](C)([C@@H](OC(C)=O)C[C@H]1OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@]21CO1 ZINC000095551528 KF Annotated Mild CC(=O)Oc1ccc(/C=C/C(=O)OC[C@H]2O[C@]3(COC(C)(C)O[C@@H]4[C@@H](O)[C@@H]5OC(C)(C)OC[C@H]5O[C@@H]4O3)[C@@H](OC(=O)/C=C/c3ccc(OC(C)=O)cc3)[C@@H]2O)cc1 ZINC000095551585 KF Annotated Anodyne CC(C)=CCC[C@@](O)(CO)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000095551605 KF Annotated Anodyne COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCC(=O)O[C@@H](C)CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc(OC)c3c1OCO3)OCO2 ZINC000095551613 KF Annotated Anodyne COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCC(=O)O[C@H](C)CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc(OC)c3c1OCO3)OCO2 ZINC000095551614 KF Annotated Anodyne COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCC(=O)OC(C)(C)CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc(OC)c3c1OCO3)OCO2 ZINC000095551615 KF Annotated Anodyne COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCC(=O)OCCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc(OC)c3c1OCO3)OCO2 ZINC000095551688 KF Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O)C(=O)C[C@](C)(O[C@H]5CC[C@H](O[C@H]6CCC(=O)[C@H](C)O6)[C@H](C)O5)C[C@@]4(O)C=C3)O[C@@H]2C)C=CC1=O ZINC000095551706 KF Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@@]3(C)CC(=O)[C@]4(O)C5=C(C=C[C@]4(O)C3)C(=O)c3c(ccc([C@H]4C[C@@H](O)[C@H](O[C@H]6CCC(=O)[C@H](C)O6)[C@@H](C)O4)c3O)C5=O)O[C@H]2C)C=CC1=O ZINC000095551714 KF Annotated Anodyne COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)N[C@@H](C)C(=O)OCCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc(OC)c3c1OCO3)OCO2 ZINC000095551781 KF Annotated Anodyne CCC(O)(CC)[C@H]1C[C@@H](Nc2nc(NCCOC)nc(C)c2-c2nc3c(C)nccc3s2)[C@H](O)[C@@H]1O ZINC000095552041 KF Annotated Anodyne Cc1nc(N)sc1CCCNC(=N)NC(=O)CCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C ZINC000095552051 KF Annotated Mild CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1Oc1cccc(OC)c1 ZINC000095552472 KF Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)C[C@@H](C)CC/C=C\CCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C ZINC000095553106 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CCN(c3nc(NCc4ccccc4)nc(N[C@H]4CCCCNC4=O)n3)C2)cc1F ZINC000095554010 KF Annotated Anodyne COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(O[C@H]4O[C@@H](CCO)CO[C@H]4OC)cc(OC)c3[C@]2(O)[C@@H]1O ZINC000095554174 KF Annotated Anodyne CO[C@H](C)CNc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)n1 ZINC000095554331 KF Annotated Anodyne CSCCNc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)n1 ZINC000095554359 KF Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C[C@](OC(C)=O)([C@@H]([C@H](OC)[C@H]23)[C@@H]14)[C@H]5[C@H]6C(=O)c1ccc(OC)cc1 ZINC000095555756 KF Annotated Anodyne COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(O[C@@H]4O[C@@H](CCO)CO[C@@H]4OC)cc(OC)c3[C@]2(O)[C@@H]1O ZINC000095556952 KF Annotated Anodyne COCC1(CNc2nc(C)c(-c3nc4c(C)nccc4s3)c(N[C@@H]3C[C@H](C(C)(C)O)[C@@H](O)[C@H]3O)n2)CC1 ZINC000095557124 KF Annotated Anodyne COC[C@@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)n1 ZINC000095557171 KF Annotated Anodyne CCOC(=O)c1cc(/C=N/N2C(=O)c3ccccc3C2=O)c(O)c(/C=N/N2C(=O)c3ccccc3C2=O)c1 ZINC000095557207 KF Annotated Mild COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(O[C@@H]4O[C@@H](CCO)CO[C@H]4OC)cc(OC)c3[C@]2(O)[C@@H]1O ZINC000095557391 KF Annotated Anodyne COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(O[C@H]4O[C@@H](CCO)CO[C@@H]4OC)cc(OC)c3[C@]2(O)[C@@H]1O ZINC000095557594 KF Annotated Anodyne NC(=O)c1ccc(COc2ccc(N3CCN(C[C@](O)(Cn4cncn4)c4ccccc4)CC3)cc2)cc1 ZINC000095557702 KF Annotated Clean NC(=O)c1ccc(COc2ccc(N3CCN(C[C@@](O)(Cn4cncn4)c4ccccc4)CC3)cc2)cc1 ZINC000095557703 KF Annotated Clean O=C(N[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3cc4scnc4cn3)CC2)c2ccccn2c1=O ZINC000095557940 KF Annotated Anodyne CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6cnn(C)c6)nn45)c3n2)CC1 ZINC000095558342 KF Annotated Anodyne CC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cnc2c(N)nc(N)nc21)OCOC(=O)C(C)(C)C ZINC000095558698 KF Annotated Anodyne O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12 ZINC000095559758 KF Annotated Anodyne CCOc1cc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C(=O)O)cc(OCC)c1OCC ZINC000095560417 KF Annotated Mild O=C1N=C(NCCN2CCN(CCNC3=NC(=O)/C(=C/c4ccc(O)cc4)S3)CC2)S/C1=C\C=C\c1ccco1 ZINC000095560670 KF Annotated Clean Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3ccc(S(C)(=O)=O)cc23)CC1 ZINC000095560904 KF Annotated Anodyne O=C1N=C(NCCN2CCN(CCNC3=NC(=O)/C(=C/c4ccc5[nH]ncc5c4)S3)CC2)S/C1=C\c1ccc(O)cc1 ZINC000095563410 KF Annotated Clean CC(C)CC(=O)OC[C@H]1O[C@@](COC(=O)CC(C)C)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C ZINC000095564420 KF Annotated Anodyne CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@H]4CO[C@@H](c5ccc(Cl)cc5)O[C@@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095564566 KF Annotated Anodyne CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@H]4CO[C@@H](c5ccc(Cl)cc5)O[C@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095564567 KF Annotated Anodyne CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@@H]4CO[C@@H](c5ccc(Cl)cc5)O[C@@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095564568 KF Annotated Anodyne CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@@H]4CO[C@@H](c5ccc(Cl)cc5)O[C@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095564569 KF Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000095564590 KF Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000095564591 KF Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccccc1 ZINC000095564620 KF Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095564710 KF Annotated Anodyne CC(C)CC(=O)O[C@H]1[C@H](OC(=O)CC(C)C)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)CC(C)C)[C@@H]2OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C ZINC000095564893 KF Annotated Anodyne CO[C@@H]1[C@H](O)[C@H](Oc2ccc(I)cc2)O[C@@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000095564980 KF Annotated Mild CCCO[C@@H]1[C@H](OC(C)=O)[C@H](Oc2ccc(OP(=O)(O)O)cc2)O[C@@H](COS(=O)(=O)c2ccc3ccccc3c2)[C@H]1O ZINC000095564987 KF Annotated Mild CCCO[C@@H]1[C@H](OC(C)=O)[C@H](Oc2ccc(OP(=O)(O)O)cc2)O[C@@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000095564988 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000095565117 KF Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000095565525 KF Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000095566500 KF Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000095566501 KF Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2Cc2ccccc2)C(=O)C(=O)N1Cc1ccccc1 ZINC000095566781 KF Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)nc4)cc3)[C@H](C(C)C)C2=O)nn1 ZINC000095566884 KF Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)nc4)cc3)[C@@H](C(C)C)C2=O)nn1 ZINC000095566885 KF Annotated Anodyne CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(CCC(=O)OC)C(=O)c1cc(OC)ccc12 ZINC000095567044 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)CCN1CCCCC1 ZINC000095567248 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(Br)ccc2S1(=O)=O ZINC000095567299 KF Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000095567389 KF Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000095567390 KF Annotated Anodyne Cc1cccc(CN2CCN([C@@H]3CN(Cc4cn(Cc5cccc(Cl)c5)nn4)S(=O)(=O)C3)CC2)c1 ZINC000095567494 KF Annotated Anodyne Cc1cccc(CN2CCN([C@H]3CN(Cc4cn(Cc5cccc(Cl)c5)nn4)S(=O)(=O)C3)CC2)c1 ZINC000095567495 KF Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2 ZINC000095567522 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)Nc4c(C)noc4C)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(O)C2)cc1 ZINC000095567524 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]3(OC(=O)Nc3c(C)noc3C)C2)cc1 ZINC000095567525 KF Annotated Anodyne CN(Cc1cn(Cc2cccc(Cl)c2)nn1)[C@@H]1CN(Cc2cn(Cc3cccc(Cl)c3)nn2)S(=O)(=O)C1 ZINC000095567851 KF Annotated Anodyne CN(Cc1cn(Cc2cccc(Cl)c2)nn1)[C@H]1CN(Cc2cn(Cc3cccc(Cl)c3)nn2)S(=O)(=O)C1 ZINC000095567852 KF Annotated Anodyne CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1 ZINC000095568357 KF Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1 ZINC000095568358 KF Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000095568704 KF Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000095568705 KF Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccc3c(c1)OCO3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095568907 KF Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccncc4)cc3)[C@H](CC(C)C)C2=O)nn1 ZINC000095568939 KF Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccncc4)cc3)[C@@H](CC(C)C)C2=O)nn1 ZINC000095568940 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000095569192 KF Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)nc2)cc1 ZINC000095569370 KF Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)nc2)cc1 ZINC000095569371 KF Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccnc2)cc1 ZINC000095569453 KF Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccnc2)cc1 ZINC000095569454 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@H](OC(=O)NCc4ccccc4)[C@@]3(O)C2)cc1 ZINC000095569861 KF Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000095569881 KF Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000095569882 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@H](OC(=O)NCc4ccccc4F)[C@@]3(O)C2)cc1 ZINC000095569886 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@H](OC(=O)NC4CCCC4)[C@@]3(O)C2)cc1 ZINC000095569924 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3N(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@H](OC(=O)NCc4ccco4)[C@@]3(O)C2)cc1 ZINC000095570006 KF Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@H](C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000095570030 KF Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@@H](C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000095570031 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)NC4CCCC4)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(O)C2)cc1 ZINC000095570519 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]3(OC(=O)NC3CCCC3)C2)cc1 ZINC000095570520 KF Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(C)c4[nH]c5ccccc5c4CCN3C2=O)cc1OC ZINC000095570537 KF Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(C)c4[nH]c5ccccc5c4CCN3C2=O)cc1OC ZINC000095570538 KF Annotated Anodyne C#CCN(C[C@H]1[C@H](OC(=O)NC2CC2)[C@H](OC(=O)NC2CC2)C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1 ZINC000095571050 KF Annotated Mild O=S1(=O)C[C@H](N2CCN(Cc3ccccc3F)CC2)CN1Cc1cn(Cc2cccc(C(F)(F)F)c2)nn1 ZINC000095571080 KF Annotated Anodyne O=S1(=O)C[C@@H](N2CCN(Cc3ccccc3F)CC2)CN1Cc1cn(Cc2cccc(C(F)(F)F)c2)nn1 ZINC000095571081 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095571111 KF Annotated Anodyne CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C ZINC000095571132 KF Annotated Anodyne CC(C)N(C(=O)[C@H]1C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C)C(C)C ZINC000095571133 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095571139 KF Annotated Anodyne O=S1(=O)C[C@H](N2CCN(Cc3ccccc3F)CC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 ZINC000095571146 KF Annotated Anodyne O=S1(=O)C[C@@H](N2CCN(Cc3ccccc3F)CC2)CN1Cc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 ZINC000095571147 KF Annotated Anodyne Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095571202 KF Annotated Anodyne CCOC(=O)N1CCN([C@@H](c2ccnc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000095571281 KF Annotated Anodyne CCOC(=O)N1CCN([C@H](c2ccnc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000095571282 KF Annotated Anodyne COc1ccc(-c2ccc(CN3[C@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000095571456 KF Annotated Anodyne COc1ccc(-c2ccc(CN3[C@@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000095571457 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000095571567 KF Annotated Anodyne O=C1NC(=O)C(=Cc2ccc(OC3CCN(C(=O)c4ccc(OC(F)F)cc4)CC3)c(F)c2)C(=O)N1 ZINC000095573399 KF Annotated Clean C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@@H]2[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000095573628 KF Annotated Anodyne O=C1NC(=O)C(=Cc2ccc(OC3CCN(C(=O)c4cccc5c4OC(F)(F)O5)CC3)c(F)c2)C(=O)N1 ZINC000095574611 KF Annotated Clean N=C(N)NCCCNC(=O)C(CNC(=N)N)(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)cc1 ZINC000095575369 KF Annotated Anodyne O=S(=O)(c1cccc2c1CN(c1nc(NCc3ccncc3)c3ccncc3n1)CC2)N1CCOCC1 ZINC000095575670 KF Annotated Anodyne CC[C@@]1(O)CCc2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@H](N(C)C)[C@@H](O[C@H]2C[C@H](O)[C@@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O2)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000095579979 KF Annotated Clean N#CCCNc1cc(Cl)cc2c(S(=O)(=O)N3CCO[C@H](COc4ccccc4)C3)c(C(N)=O)[nH]c12 ZINC000095580728 KF Annotated Mild N#CCCNc1cc(Cl)cc2c(S(=O)(=O)N3CCO[C@@H](COc4ccccc4)C3)c(C(N)=O)[nH]c12 ZINC000095580729 KF Annotated Mild CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3ccccc3N)c2-c2ccccc2S1(=O)=O ZINC000095581177 KF Annotated Anodyne CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(N)c3)c2-c2ccccc2S1(=O)=O ZINC000095581481 KF Annotated Anodyne CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3ccc(N)cc3)c2-c2ccccc2S1(=O)=O ZINC000095581998 KF Annotated Clean O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)O)cc2)n1Cc1cn(CCn2cc(Cn3c(-c4ccc(OS(=O)(=O)O)cc4)nc4ccccc4c3=O)nn2)nn1 ZINC000095583024 KF Annotated Anodyne NC(=O)CNC(=O)[C@H](Cc1ccc2c(c1)CO[P@](=O)(O)O2)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095583278 KF Annotated Anodyne NC(=O)c1[nH]c2c(NC3CCOCC3)cc(Cl)cc2c1S(=O)(=O)N1CCO[C@H](COc2ccccc2)C1 ZINC000095584450 KF Annotated Anodyne NC(=O)c1[nH]c2c(NC3CCOCC3)cc(Cl)cc2c1S(=O)(=O)N1CCO[C@@H](COc2ccccc2)C1 ZINC000095584451 KF Annotated Anodyne N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cc2ccc(Cl)cc2)nn1CC(N)=O ZINC000095584471 KF Annotated Mild CC(C)(C)C(=O)OCn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 ZINC000095587442 KF Annotated Anodyne O=C1O[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1c1ccc(N2CCOCC2)c(F)c1 ZINC000095587510 KF Annotated Anodyne CC[C@H](C)[C@@H](/C=C/C(=O)NC[C@H]1O[C@@H](C(=O)N[C@@H](Cc2ccccc2)C2=NCCS2)[C@@H](OC)[C@@H]1OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C ZINC000095587564 KF Annotated Anodyne COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO ZINC000095589035 KF Annotated Anodyne O=C1O[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1c1ccc(N2CCNCC2)c(F)c1 ZINC000095589332 KF Annotated Anodyne O=C1O[C@@H](CNS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)cs2)CN1c1ccc(N2CCOCC2)c(F)c1 ZINC000095589448 KF Annotated Anodyne CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H]4O[C@@]45[C@@H](C[C@H](O)[C@@H](O)C5(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000095589543 KF Annotated Anodyne Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(CO)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O ZINC000095589930 KF Annotated Anodyne COc1ccc([C@H]2[C@H](c3ccc(NC(=O)[C@@H](N)CO)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000095590093 KF Annotated Anodyne CC[C@H](C)[C@@H](/C=C/C(=O)NC[C@H]1O[C@@H](C(=O)N[C@@H](Cc2ccccc2)C2=NCCS2)[C@@H](OC)[C@@H]1OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C ZINC000095590422 KF Annotated Anodyne C=C1[C@H](OC(=O)/C=C(\C)CC)[C@H](O)[C@@H]([C@@]2(C)CO2)[C@@H]2[C@@H]([C@H](C)OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H](O)[C@@H]12 ZINC000095591293 KF Annotated Mild C=C1[C@H](OC(=O)/C=C(\C)CC)[C@H](O)[C@@H]([C@@]2(C)CO2)[C@@H]2[C@@H]([C@H](C)OC(C)=O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@@H]12 ZINC000095591294 KF Annotated Mild Cc1cc(C[C@H](NC(=O)c2c(C)cccc2Br)C(=O)O)ccc1-c1cn(C)c(=O)n(C)c1=O ZINC000095592215 KF Annotated Anodyne CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)O)C[C@@](O)(CCl)[C@@H]2O)O[C@@H]1C ZINC000095592629 KF Annotated Reactive O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3ccc(-c4ccccc4)n3)ncnc12 ZINC000095593169 KF Annotated Anodyne CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C#N)cc4)C4=C(OC[C@@H]23)C(F)(F)C=CC4=O)NS1(=O)=O ZINC000095594230 KF Annotated Mild O=C(NS(=O)(=O)c1ccccc1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000095596012 KF Annotated Anodyne CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N(C(=O)CN)[C@]1(C)C(=O)NCCC(=O)O ZINC000095596023 KF Annotated Bother COc1ccccc1-c1ccn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 ZINC000095596830 KF Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000095598675 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(N3CCCCC3)cc2)OCc2cnnn2CCCC1=O ZINC000095598782 KF Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OCC)CCC=C3N(Cc3ccc4c(c3)OCO4)C2=O)CC1 ZINC000095598955 KF Annotated Anodyne CCOC(=O)[C@]12CCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2 ZINC000095599153 KF Annotated Anodyne O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H](CO)N12 ZINC000095599317 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000095599355 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3N(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@H](OC(=O)Nc4c(C)noc4C)[C@@]3(O)C2)cc1 ZINC000095599429 KF Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(Cc3ccccc3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000095599623 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@H](OC(=O)Nc4c(C)noc4C)[C@@]3(O)C2)cc1 ZINC000095599850 KF Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095599855 KF Annotated Anodyne CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 ZINC000095599917 KF Annotated Anodyne COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@@]2(C)NC(=O)c2ccccc2)[C@H](c2ccccc2)n2c(=O)n(-c4ccccc4)c(=O)n2[C@@H]3C1 ZINC000095599939 KF Annotated Mild COc1cccc(C#Cc2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5ccccc5C)CC(=O)N4[C@H]3CO)cc2)c1 ZINC000095599980 KF Annotated Mild COC(=O)C1(C(=O)OC)c2ncccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H]1CC(=O)c1ccccc1 ZINC000095600069 KF Annotated Anodyne COC(=O)C1(C(=O)OC)c2ncccc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC(=O)c1ccccc1 ZINC000095600070 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095600287 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O ZINC000095600539 KF Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCc2ccc(O)cc2)C(=O)C(=O)N1CCc1ccccc1 ZINC000095600590 KF Annotated Anodyne CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CCCN1CCCC1=O ZINC000095600842 KF Annotated Anodyne CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1CCCN1CCCC1=O ZINC000095600843 KF Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2Cc2ccccc2)C(=O)C(=O)N1CCc1ccc(O)cc1 ZINC000095600844 KF Annotated Anodyne COC(=O)[C@@]12C[C@@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2 ZINC000095600937 KF Annotated Anodyne O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@H](CO)N12 ZINC000095601592 KF Annotated Mild Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)NCc4ccco4)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(O)C2)cc1 ZINC000095601603 KF Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]3(OC(=O)NCc3ccco3)C2)cc1 ZINC000095601604 KF Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000095601942 KF Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CCc2ccccc2)C(=O)C(=O)N1CCc1ccc(O)cc1 ZINC000095602413 KF Annotated Anodyne CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 ZINC000095602743 KF Annotated Anodyne COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095602756 KF Annotated Mild Cc1cccc(CN2CCN([C@@H]3CN(Cc4cn(Cc5ccc(Cl)cc5)nn4)S(=O)(=O)C3)CC2)c1 ZINC000095603086 KF Annotated Anodyne Cc1cccc(CN2CCN([C@H]3CN(Cc4cn(Cc5ccc(Cl)cc5)nn4)S(=O)(=O)C3)CC2)c1 ZINC000095603087 KF Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C ZINC000095603103 KF Annotated Anodyne CC(C)=CCN1Cc2c(OCCOCCOCCOCCOCCOCCn3c(=O)ccn([C@H]4C=C[C@@H](CO)O4)c3=O)ccc3[nH]c(=S)n(c23)C[C@@H]1C ZINC000095603153 KF Annotated Anodyne Cc1cccc(CN2CCN([C@@H]3CN(Cc4cn(Cc5cccc(C(F)(F)F)c5)nn4)S(=O)(=O)C3)CC2)c1 ZINC000095603415 KF Annotated Anodyne Cc1cccc(CN2CCN([C@H]3CN(Cc4cn(Cc5cccc(C(F)(F)F)c5)nn4)S(=O)(=O)C3)CC2)c1 ZINC000095603416 KF Annotated Anodyne CC(C)=CCN1Cc2c(OCCOCCOCCOCCOCCOCCOC(=O)CCc3cn([C@H]4C=C[C@@H](CO)O4)c(=O)[nH]c3=O)ccc3[nH]c(=S)n(c23)C[C@@H]1C ZINC000095603835 KF Annotated Anodyne C#CCN(C[C@H]1[C@H](OC(=O)NCc2ccco2)[C@H](OC(=O)NCc2ccco2)C[C@@H](C(=O)OC)[C@H]1C(=O)OC)S(=O)(=O)c1ccc(C)cc1 ZINC000095604104 KF Annotated Mild Cc1cccc(CN2CCN([C@@H]3CN(Cc4cn(Cc5cc(C)cc(C)c5)nn4)S(=O)(=O)C3)CC2)c1 ZINC000095604252 KF Annotated Anodyne Cc1cccc(CN2CCN([C@H]3CN(Cc4cn(Cc5cc(C)cc(C)c5)nn4)S(=O)(=O)C3)CC2)c1 ZINC000095604253 KF Annotated Anodyne CS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3ccc2n1Cc1cc(C(N)=O)ccc1F ZINC000095604470 KF Annotated Anodyne CC(C)=CCN1Cc2c(OCCOCCOCCOCCOCCOCCOCCOCCO)ccc([N+](=O)[O-])c2NC[C@@H]1C ZINC000095604786 KF Annotated Bother COC(=O)[C@]12CCCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2 ZINC000095604860 KF Annotated Anodyne CC(C)=CCN1Cc2c(OCCOCCOCCOCCOC(=O)CCc3cn([C@H]4C=C[C@@H](CO)O4)c(=O)[nH]c3=O)ccc3[nH]c(=S)n(c23)C[C@@H]1C ZINC000095605078 KF Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OC)CCCCC=C3N(Cc3ccco3)C2=O)CC1 ZINC000095605369 KF Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@@H]21 ZINC000095605457 KF Annotated Anodyne O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@H](CO)N12 ZINC000095605662 KF Annotated Mild O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095605686 KF Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@@H]1C ZINC000095605755 KF Annotated Anodyne O=C(CCN1CCC(O)CC1)Nc1ccc2c(O)c3cc(NC(=O)CCN4CCC(O)CC4)ccc3nc2c1 ZINC000095606553 KF Annotated Bother CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCCO2)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1 ZINC000095606806 KF Annotated Anodyne CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN[C@@H](CN1CCC[C@H]1CN)[C@@H](C)O)Cc1ccc(O)cc1)Cc1ccc(O)cc1 ZINC000095606921 KF Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(C)=O)[C@H]1OC(=O)C(C)C ZINC000095607739 KF Annotated Anodyne C/C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095607957 KF Annotated Anodyne C/C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095607958 KF Annotated Anodyne C/C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095607959 KF Annotated Anodyne C/C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095607960 KF Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)C[C@@H](C)CC/C=C/COC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@@]2(O)C(C)(C)C1=C3C ZINC000095607961 KF Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)C[C@@H](C)CC/C=C/COC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C ZINC000095607962 KF Annotated Anodyne C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1CC3 ZINC000095608067 KF Annotated Mild CC[C@@H](C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O ZINC000095608068 KF Annotated Anodyne in-vitro CC[C@H](C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O ZINC000095608069 KF Annotated Anodyne in-vitro Cc1c(CCC(=O)O)c[nH]c1Cc1[nH]c(Cc2[nH]c(Cc3[nH]c(CO)c(CC(=O)O)c3CCC(=O)O)c(CC(=O)O)c2CCC(=O)O)c(CC(=O)O)c1CCC(=O)O ZINC000095608200 KF Annotated Anodyne CCCN1C(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(OC)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]1C ZINC000095608771 KF Annotated Anodyne CCN1C(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(OC)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]1C ZINC000095608885 KF Annotated Anodyne C=CCN1C(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(OC)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]1C ZINC000095608911 KF Annotated Mild CN1CCN(c2ncc(C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)[C@H]3CCOC3)nc2Cl)CC1 ZINC000095610293 KF Annotated Anodyne CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(C2=C(O)C(=O)CCC2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(C2=C(O)C(=O)CCC2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C ZINC000095611278 KF Annotated Mild CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2nccs2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2nccs2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C ZINC000095611293 KF Annotated Anodyne CC(C)(C)NC(=O)c1ccccc1OC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O ZINC000095612260 KF Annotated Anodyne CCCc1nnc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4ccc(F)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1 ZINC000095612331 KF Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)[C@@H](O)[C@@]34O[C@H](C(C)(C)O)[C@@H](C[C@@H](C)[C@@H]3[C@@]12C)O4 ZINC000095612560 KF Annotated Anodyne COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)c4cc5cc(OC6CCOCC6)ccc5o4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000095612813 KF Annotated Mild CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](c1ccccc1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095612846 KF Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](c1ccccc1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095612847 KF Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1Cc3ccccc3C1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095612937 KF Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1Cc3ccccc3C1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095612938 KF Annotated Anodyne CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1NC[C@@H]2[C@H]1C(=O)CN2C(=O)[C@H]1C=CC=CC1 ZINC000095613067 KF Annotated Anodyne CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1NC[C@@H]2[C@H]1C(=O)CN2C(=O)[C@@H]1C=CC=CC1 ZINC000095613068 KF Annotated Anodyne O=C(O)CSc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc4cc(C(F)(F)F)nn4-c4ccc(Cl)cc4)N3C2=O)cc1 ZINC000095614697 KF Annotated Anodyne C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N(C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[C@@H]1C ZINC000095615142 KF Annotated Bother CS[C@]12COCN3c4ccccc4[C@]4(C[C@]5(SC)C(=O)N(C)[C@@](CO)(SC)C(=O)N5[C@@H]34)n3cc(c4ccccc43)C[C@](SC)(C(=O)N1C)N(C)C2=O ZINC000095615191 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](c2c(OC(C)=O)cc3oc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)cc(=O)c3c2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095615275 KF Annotated Anodyne NC1=NC(=O)[C@@](/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)(c2nc(N)[nH]c2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)N1 ZINC000095615290 KF Annotated Anodyne NC1=NC(=O)[C@](/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)(c2nc(N)[nH]c2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)N1 ZINC000095615291 KF Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@H]3C(=CC[C@H]4[C@]5(C)CC[C@H]([C@H](C)CCC(=O)C(C)(C)O)[C@@]5(C)CC(=O)[C@]43C)C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000095615475 KF Annotated Anodyne COC1=CC(=O)c2c(cc(OC)c([C@H](C)C3=C(O)C(=O)c4cc(O)c(C(C)=O)c(O)c4C3=O)c2O)C1=O ZINC000095615570 KF Annotated Mild C=C1Oc2cc(O)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@@H]4C#C/C=C/3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)c2NC1=O ZINC000095615702 KF Annotated Mild C=CCNC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c2cccs2)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000095615758 KF Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3[C@@H](OC(C)=O)[C@@H]4[C@H]([C@H](C)C=C5OC(=O)[C@@](C)(O)[C@@]54C)[C@@]13C)[C@@H](OC(C)=O)C(=O)[C@@]1(O)C[C@@H]3O[C@@H]3[C@H](OC(=O)CC(C)C)[C@]21C ZINC000095617152 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)Cc1cccc2ccccc12)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000095618662 KF Annotated Clean in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)Cc1cccc2ccccc12)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1 ZINC000095618663 KF Annotated Clean in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)Cc1cccc2ccccc12)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1 ZINC000095618664 KF Annotated Clean in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)Cc1cccc2ccccc12)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@H](C)O1 ZINC000095618665 KF Annotated Clean in-man CCOC(=O)C1=NN(c2ccc(S(=O)(=O)O)cc2)[C@H](/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)C1=O ZINC000095619685 KF Annotated Clean in-man C[C@]12CC[C@H]3c4cc(SC[C@H](/N=C(\O)CC[C@H](N)C(=O)O)/C(O)=N\CC(=O)O)c(O)c(O)c4CC[C@@H]3[C@H]1CC[C@@H]2O ZINC000095626202 KF Annotated Mild in-man CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)CCC1(C)C ZINC000095626203 KF Annotated Anodyne in-man CCCCCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095627843 KF Annotated Mild COc1cccc2c3c4n(c12)[C@@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O ZINC000095627979 KF Annotated Reactive in-vitro COC(=O)CNC(=O)C[C@@](C)(O)CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@H]1O)[C@]1(C)CC[C@H]([C@H](CO)CC[C@@H](O)C(C)(C)O)[C@@]1(C)[C@@H](O)C3 ZINC000095627993 KF Annotated Anodyne COC(=O)CNC(=O)C[C@](C)(O)CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@H]1O)[C@]1(C)CC[C@H]([C@H](CO)CC[C@@H](O)C(C)(C)O)[C@@]1(C)[C@@H](O)C3 ZINC000095627995 KF Annotated Anodyne COC(=O)CNC(=O)C[C@@](C)(O)CC(=O)O[C@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](CO)CC[C@@H](O)C(C)(C)O)[C@@]1(C)[C@@H](O)C3 ZINC000095627997 KF Annotated Anodyne COC(=O)CNC(=O)C[C@](C)(O)CC(=O)O[C@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](CO)CC[C@@H](O)C(C)(C)O)[C@@]1(C)[C@@H](O)C3 ZINC000095627999 KF Annotated Anodyne CC(C)[C@H]1C[C@H](O)O[C@@H]([C@@H](C)[C@H]2CC(=O)[C@@H]3[C@H]4[C@H](CC[C@]23C)[C@@]2(C)CC[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)[C@@H]4O)C1 ZINC000095628005 KF Annotated Anodyne CC(C)[C@H]1C[C@@H](O)O[C@@H]([C@@H](C)[C@H]2CC(=O)[C@@H]3[C@H]4[C@H](CC[C@]23C)[C@@]2(C)CC[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)[C@@H]4O)C1 ZINC000095628006 KF Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C=CC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000095628068 KF Annotated Anodyne in-vitro C/C=C\[C@H](C)[C@H]1O[C@]1(C)[C@@H](O)[C@H]1COC(=O)[C@H](O)[C@@H](OC)[C@H](C)C(=O)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)C(=O)CC[C@@H](C)C1=O ZINC000095628103 KF Annotated Anodyne in-vitro CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(c(OC)c3)/C=C\NC(=O)[C@@H]3CCCN3C(=O)[C@H]21 ZINC000095630242 KF Annotated Anodyne in-vitro C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095660960 KF Annotated Mild C[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)c(-c3cc(O)c4c(c3O)C(=O)[C@H]3[C@H](C[C@@H](CC(=O)O)O[C@@H]3C)C4=O)cc(O)c1C2=O ZINC000095661100 KF Annotated Mild in-vitro C[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)c(-c3cc(O)c4c(c3O)C(=O)[C@@H]3[C@H](C[C@@H](CC(=O)O)O[C@@H]3C)C4=O)cc(O)c1C2=O ZINC000095661104 KF Annotated Mild in-vitro C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)CC1CCOCC1 ZINC000095661732 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095661808 KF Annotated Anodyne COc1ccc(S(=O)(=O)N2CC3(CN(C(=O)c4cccnc4)[C@@H](CO)c4c3c3ccc(OC)cc3n4C)C2)cc1 ZINC000095662569 KF Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cn(C)cn2)C1 ZINC000095663026 KF Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1 ZINC000095663151 KF Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1 ZINC000095663675 KF Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cn(C)cn2)C1 ZINC000095663836 KF Annotated Anodyne CCS(=O)(=O)N1CC2(CN(C(=O)Nc3cccc(F)c3)[C@H](CO)c3c2c2ccc(OC)cc2n3C)C1 ZINC000095664342 KF Annotated Anodyne CCCNC(=O)N1CC2(CN(S(=O)(=O)c3cccc(OC)c3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO ZINC000095664546 KF Annotated Anodyne O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@H](CO)N12 ZINC000095664838 KF Annotated Mild CCS(=O)(=O)N1Cc2cc(C(=O)NCCOC)nc(-c3cccc(-c4ccncc4)c3)c2[C@H]1CCO ZINC000095665214 KF Annotated Anodyne COCCNC(=O)c1cc2c(c(-c3cccc(C#CCN(C)C)c3)n1)[C@@H](CCO)N([S@](=O)C(C)(C)C)C2 ZINC000095665543 KF Annotated Mild COCCNC(=O)c1cc2c(c(-c3cccc(C#CCN(C)C)c3)n1)[C@@H](CCO)N([S@@](=O)C(C)(C)C)C2 ZINC000095665544 KF Annotated Mild CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095666282 KF Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CCN(C(=O)C2CCOCC2)CC1 ZINC000095666288 KF Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CCN(C(=O)C2CCOCC2)CC1 ZINC000095666291 KF Annotated Anodyne O=S(=O)(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2Cl)[C@H](CO)O1)c1ccc(Cl)cc1 ZINC000095675511 KF Annotated Anodyne O=S(=O)(NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2Cl)[C@@H](CO)O1)c1ccc(Cl)cc1 ZINC000095675512 KF Annotated Anodyne O=S(=O)(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2Cl)[C@H](CO)O1)c1ccc(Cl)cc1 ZINC000095675513 KF Annotated Anodyne O=S(=O)(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2Cl)[C@@H](CO)O1)c1ccc(Cl)cc1 ZINC000095675514 KF Annotated Anodyne O=S(=O)(NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2Cl)[C@H](CO)O1)c1ccc(Cl)cc1 ZINC000095675515 KF Annotated Anodyne O=S(=O)(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2Cl)[C@@H](CO)O1)c1ccc(Cl)cc1 ZINC000095675516 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095679159 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C ZINC000095679160 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C ZINC000095679163 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C ZINC000095679164 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095679165 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C ZINC000095679167 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095679169 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095679170 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095679171 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C ZINC000095680212 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C ZINC000095680213 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@H]1C ZINC000095680215 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@H]1C ZINC000095680216 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@H]1C ZINC000095680217 KF Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1C(=O)O)[C@H](C)CO2 ZINC000095680929 KF Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C1CCOCC1)[C@@H](C)CO2 ZINC000095680957 KF Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C1CCOCC1)[C@H](C)CO2 ZINC000095680958 KF Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C1CCOCC1)[C@@H](C)CO2 ZINC000095680959 KF Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CCOCC1)[C@H](C)CO2 ZINC000095680960 KF Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CCOCC1)[C@@H](C)CO2 ZINC000095680961 KF Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CCOCC1)[C@@H](C)CO2 ZINC000095680962 KF Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CCOCC1)[C@H](C)CO2 ZINC000095680965 KF Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C1CCOCC1)[C@H](C)CO2 ZINC000095680966 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095686999 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095687000 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095687001 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095687002 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095687003 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095687004 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095687005 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095687006 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095687029 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095687030 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095687031 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095687032 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095687033 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095687034 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095687035 KF Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2OC[C@@H]1C ZINC000095687209 KF Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2OC[C@H]1C ZINC000095687210 KF Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2OC[C@@H]1C ZINC000095687211 KF Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2OC[C@H]1C ZINC000095687212 KF Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2OC[C@H]1C ZINC000095687213 KF Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2OC[C@@H]1C ZINC000095687214 KF Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2OC[C@@H]1C ZINC000095687215 KF Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(OC)cc3)ccc2OC[C@H]1C ZINC000095687216 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095687285 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@@H](C)N(S(C)(=O)=O)C[C@@H]1C ZINC000095687286 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@@H](C)N(S(C)(=O)=O)C[C@@H]1C ZINC000095687287 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095687288 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095687289 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095687525 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095687526 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095687527 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095687528 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095687529 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095687530 KF Annotated Anodyne COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C)C[C@@H](C)[C@H](OC)CN(C)C3=O)cc1 ZINC000095688186 KF Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1cccnc1)[C@H](C)CO2 ZINC000095688591 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095688663 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095688664 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095688665 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095688666 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095688667 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095688668 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095688669 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095688670 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095688814 KF Annotated Anodyne COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C)[C@H](C)CO3)cc1 ZINC000095689032 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095689147 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@@H](C)N(S(C)(=O)=O)C[C@@H]1C ZINC000095689149 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2OC[C@@H](C)N(S(C)(=O)=O)C[C@H]1C ZINC000095689151 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095690822 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095690980 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095691026 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095691070 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095691150 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095691190 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095691208 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095691214 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C ZINC000095691273 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C ZINC000095691315 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095691353 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C ZINC000095691370 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095691409 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(CCC(F)(F)F)C[C@@H]1C ZINC000095691411 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095691430 KF Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1C(=O)O)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095691505 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@H]1C ZINC000095691536 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@H]1C ZINC000095691611 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095691641 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095691645 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095691663 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095691687 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C ZINC000095691768 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095691811 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C ZINC000095691848 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095691850 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C ZINC000095691852 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095691930 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@H]1C ZINC000095692082 KF Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@@H](C)CO2 ZINC000095692186 KF Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccn1)[C@H](C)CO2 ZINC000095692196 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C ZINC000095692212 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C ZINC000095692216 KF Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@H](C)CO2 ZINC000095692274 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@H]1C ZINC000095692354 KF Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccn1)[C@@H](C)CO2 ZINC000095692383 KF Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@H](C)CO2 ZINC000095692506 KF Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccn1)[C@@H](C)CO2 ZINC000095692618 KF Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccn1)[C@H](C)CO2 ZINC000095692638 KF Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCOCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095692758 KF Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@@H]1C ZINC000095692762 KF Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCOCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095692891 KF Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@H]1C ZINC000095692938 KF Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCOCC1)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095693090 KF Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@H]1C ZINC000095693116 KF Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CCOCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095693118 KF Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@@H]1C ZINC000095693126 KF Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@H]1C ZINC000095693148 KF Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCOCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095693191 KF Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCOCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095693244 KF Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@H]1C ZINC000095693277 KF Annotated Anodyne CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H]1C ZINC000095693366 KF Annotated Anodyne CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H]1C ZINC000095693387 KF Annotated Anodyne CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H]1C ZINC000095693511 KF Annotated Anodyne CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H]1C ZINC000095693672 KF Annotated Anodyne CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H]1C ZINC000095693784 KF Annotated Anodyne CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H]1C ZINC000095693792 KF Annotated Anodyne CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H]1C ZINC000095693979 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(N3CCCCC3)cc2)OCc2cnnn2CCCC1=O ZINC000095694092 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000095694124 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000095699119 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000095699127 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc(C(F)(F)F)c2)OCc2cn(nn2)CCCC1=O ZINC000095699134 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)OCc2cn(nn2)CCCC1=O ZINC000095699135 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000095699142 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095699755 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095699756 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095699757 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095699758 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095699759 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O ZINC000095699760 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095699761 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)CC1CCOCC1 ZINC000095700044 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)CC1CCOCC1 ZINC000095700045 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)Oc2cc(Br)ccc2S1(=O)=O ZINC000095700046 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)CC1CCOCC1 ZINC000095700047 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)CC1CCOCC1 ZINC000095700048 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCOCC2)Oc2cc(Br)ccc2S1(=O)=O ZINC000095700049 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095700140 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095700141 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccn2)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O ZINC000095700142 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095700143 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095700144 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccn2)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O ZINC000095700145 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095700146 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@H]1CN(C)CC1CCOCC1 ZINC000095700353 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@@H]1CN(C)CC1CCOCC1 ZINC000095700354 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)Oc2cc(C#Cc3cccnc3)ccc2S1(=O)=O ZINC000095700355 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@H]1CN(C)CC1CCOCC1 ZINC000095700356 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@@H]1CN(C)CC1CCOCC1 ZINC000095700357 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCOCC2)Oc2cc(C#Cc3cccnc3)ccc2S1(=O)=O ZINC000095700358 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@H]1CN(C)CC1CCOCC1 ZINC000095700359 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@@H]1CN(C)CC1CCOCC1 ZINC000095700360 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700457 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095700471 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095700472 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O ZINC000095700473 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095700474 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095700475 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095700476 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O ZINC000095700477 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095700478 KF Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700674 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700675 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700676 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700677 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700678 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700679 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700680 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 ZINC000095701197 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1 ZINC000095701198 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2cc(C#Cc3ccncc3)ccc2S1(=O)=O ZINC000095701199 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 ZINC000095701200 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1 ZINC000095701201 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 ZINC000095701202 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2cc(C#Cc3ccncc3)ccc2S1(=O)=O ZINC000095701203 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1 ZINC000095701204 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701236 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701237 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095701238 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701239 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701240 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701241 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095701242 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C(=O)C1CC1 ZINC000095701641 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)C1CC1 ZINC000095701642 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O ZINC000095701643 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C(=O)C1CC1 ZINC000095701644 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)C1CC1 ZINC000095701645 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C(=O)C1CC1 ZINC000095701646 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O ZINC000095701647 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)C1CC1 ZINC000095701648 KF Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095701898 KF Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095701899 KF Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095701900 KF Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095701901 KF Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095701902 KF Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095701903 KF Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095701904 KF Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095701905 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)Cc1ccccc1 ZINC000095702274 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095702275 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)Cc1ccccc1 ZINC000095702276 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)Cc1ccccc1 ZINC000095702277 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)Cc1ccccc1 ZINC000095702278 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095702279 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)Cc1ccccc1 ZINC000095702280 KF Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702480 KF Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702481 KF Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702482 KF Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702483 KF Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702484 KF Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702485 KF Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702486 KF Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702487 KF Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702694 KF Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702695 KF Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702696 KF Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702697 KF Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702698 KF Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702699 KF Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702700 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095702879 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095702880 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O ZINC000095702881 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095702882 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095702883 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095702884 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O ZINC000095702885 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095703011 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095703012 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O ZINC000095703013 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095703014 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095703015 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095703016 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O ZINC000095703017 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095703018 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095703369 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095703370 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccn2)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O ZINC000095703371 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095703372 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095703373 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095703374 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccn2)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O ZINC000095703375 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095703376 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095708285 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095708286 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095708287 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095708288 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095708289 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095708290 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095708291 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccccc1F ZINC000095708739 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2F)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095708740 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccccc1F ZINC000095708741 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccccc1F ZINC000095708742 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccccc1F ZINC000095708743 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2F)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095708744 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccccc1F ZINC000095708745 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095708972 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095708973 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2F)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095708974 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F ZINC000095708975 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095710274 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095710276 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095710279 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095710281 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095710283 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095710285 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095710287 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095710289 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccccc1 ZINC000095710937 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1 ZINC000095710939 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O ZINC000095710940 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccccc1 ZINC000095710942 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1 ZINC000095710945 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccccc1 ZINC000095710947 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O ZINC000095710949 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1 ZINC000095710951 KF Annotated Mild COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CC1CC1)O2 ZINC000095710980 KF Annotated Mild COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2 ZINC000095710982 KF Annotated Mild COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CC1CC1)O2 ZINC000095710984 KF Annotated Mild COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2 ZINC000095710987 KF Annotated Mild COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CC1CC1)O2 ZINC000095710989 KF Annotated Mild COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CC1CC1)O2 ZINC000095710991 KF Annotated Mild COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2 ZINC000095710994 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095713264 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095713268 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095713272 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095713276 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095713279 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095713281 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095713284 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095713288 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095713558 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095713561 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(C#CCc3ccccc3)cc2C1=O ZINC000095713564 KF Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095713567 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095713570 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(C#CCc3ccccc3)cc2C1=O ZINC000095713573 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095713576 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095713579 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095713582 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095713586 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095713590 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095713592 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1F)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095713595 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095713600 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714090 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714095 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714100 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714103 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714107 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714109 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095714113 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095714116 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccc(F)cc1 ZINC000095714282 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1 ZINC000095714285 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(F)cc2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095714287 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccc(F)cc1 ZINC000095714289 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1 ZINC000095714290 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccc(F)cc1 ZINC000095714292 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095714294 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1 ZINC000095714296 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCC3CCCC3)cnc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095716515 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc2ncc(C#CCC3CCCC3)cc2C1=O ZINC000095716517 KF Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCC3CCCC3)cnc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095716519 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCC3CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095716521 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCC3CCCC3)cnc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095716522 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2ncc(C#CCC3CCCC3)cc2C1=O ZINC000095716525 KF Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCC3CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095716527 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095725879 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095725880 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095725881 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095725882 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095725883 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095725884 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095725885 KF Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095725886 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095726120 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095726536 KF Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095726538 KF Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccc3c(c1)OCO3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095726540 KF Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccc3c(c1)OCO3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095726542 KF Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccc3c(c1)OCO3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095726544 KF Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095726547 KF Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccc3c(c1)OCO3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095726549 KF Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccc3c(c1)OCO3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095726551 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095730028 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095730031 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(C#Cc3ccccc3F)cc2C1=O ZINC000095730036 KF Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095730038 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095730042 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095730046 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(C#Cc3ccccc3F)cc2C1=O ZINC000095730048 KF Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095730052 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2O[C@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095730059 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095730063 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccn2)Oc2cc(-c3cccc(C(=O)N(C)C)c3)ccc2S1(=O)=O ZINC000095730067 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2O[C@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095730072 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095730075 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2O[C@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095730078 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccn2)Oc2cc(-c3cccc(C(=O)N(C)C)c3)ccc2S1(=O)=O ZINC000095730081 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095730086 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095730231 KF Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095730338 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O ZINC000095730385 KF Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095730467 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095730539 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095730548 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095730628 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095730770 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095730896 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O ZINC000095730924 KF Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095730996 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095731000 KF Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095731017 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095731084 KF Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095731168 KF Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095731194 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095731428 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095731732 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095731766 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095731797 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O ZINC000095731832 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095731839 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O ZINC000095731846 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O ZINC000095732217 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095732423 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095732510 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095732515 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095732801 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O ZINC000095732823 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095732830 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 ZINC000095733015 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O ZINC000095733238 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O ZINC000095733279 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095733311 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095733317 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095733341 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095733496 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095733661 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)CC1CCOCC1 ZINC000095734652 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)CC1CCOCC1 ZINC000095734713 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)CC1CCOCC1 ZINC000095734747 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)CC1CCOCC1 ZINC000095734769 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095734800 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)CC1CCOCC1 ZINC000095734866 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095734875 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095734896 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)CC1CCOCC1 ZINC000095734901 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCOCC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O ZINC000095734908 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095735023 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095735043 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095735085 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095735102 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O ZINC000095735133 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1 ZINC000095735244 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1 ZINC000095735296 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)Cc1ccc(F)cc1 ZINC000095735329 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095735398 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1 ZINC000095735455 KF Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)Cc1ccc(F)cc1 ZINC000095735499 KF Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)Cc1ccc(F)cc1 ZINC000095735524 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(F)cc2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095735601 KF Annotated Mild CC[C@@]1(O)CCc2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@H](N(C)C)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O2)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000095749634 KF Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccccc2)[C@H](O)[C@H](C)O1 ZINC000095749723 KF Annotated Clean C=CCOC(=O)[C@@H]1[C@@H](C(=O)N(C)C)N[C@H](c2cccc(OC)c2)[C@@]12C(=O)Nc1ccc(I)cc12 ZINC000095771883 KF Annotated Mild C=CCOC(=O)[C@@H]1[C@@H](C(=O)N(C)C)N[C@H](c2ccccc2)[C@@]12C(=O)Nc1ccc(I)cc12 ZINC000095771884 KF Annotated Mild CCCCc1cn(C[C@H](Cc2ccccc2)NC(=O)N[C@H](CO)CCc2oc(C(C)=O)c(C(=O)OC)c2C(=O)OC)nn1 ZINC000095783777 KF Annotated Anodyne COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cc2ccccc2)Cn2cc(-c3ccccn3)nn2)oc(C(C)=O)c1C(=O)OC ZINC000095783936 KF Annotated Anodyne NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccccc2OCCO)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(N)=O ZINC000095784210 KF Annotated Mild O=C(NCc1ccc(F)cc1)[C@@H]1C[C@@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@@H]1c1cccc(OCCO)c1 ZINC000095784327 KF Annotated Anodyne NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(N)=O)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO ZINC000095784509 KF Annotated Mild CCS(=O)(=O)N1CC2(CN(C(=O)Nc3cccc(F)c3)[C@@H](CO)c3c2c2ccc(OC)cc2n3C)C1 ZINC000095793628 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C ZINC000095793926 KF Annotated Anodyne COc1cccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(S(=O)(=O)c5ccccc5C)C[C@H]34)cc2)c1 ZINC000095795041 KF Annotated Mild COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N4C(=O)CN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)c1 ZINC000095795059 KF Annotated Mild COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N4C(=O)CN(S(=O)(=O)c5ccccc5C)C[C@H]34)cc2)c1 ZINC000095795061 KF Annotated Mild COc1cccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)c1 ZINC000095795151 KF Annotated Mild COc1cccc(C#Cc2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5ccccc5C)CC(=O)N4[C@H]3CO)cc2)c1 ZINC000095795192 KF Annotated Mild COc1cccc(C#Cc2ccc([C@@H]3[C@H](CO)N4C(=O)CN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)c1 ZINC000095795193 KF Annotated Mild COc1cccc(C#Cc2ccc([C@H]3[C@H](CO)N4C(=O)CN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)c1 ZINC000095795194 KF Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H](CO)N12 ZINC000095795839 KF Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H](CO)N12 ZINC000095795854 KF Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H](CO)N12 ZINC000095795855 KF Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H](CO)N12 ZINC000095795856 KF Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H](CO)N12 ZINC000095795857 KF Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H](CO)N12 ZINC000095795858 KF Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@H](CO)N12 ZINC000095795859 KF Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H](CO)N12 ZINC000095795860 KF Annotated Mild CCS(=O)(=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(C)cc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095796363 KF Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(C)cc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095796414 KF Annotated Anodyne COc1ccc(NC(=O)N2CCC3(CC2)CN(C(=O)CN2CCOCC2)[C@H](CO)c2[nH]c4cc(OC)ccc4c23)cc1 ZINC000095796770 KF Annotated Anodyne COc1ccc(NC(=O)N2CCC3(CC2)CN(C(=O)CN2CCOCC2)[C@@H](CO)c2[nH]c4cc(OC)ccc4c23)cc1 ZINC000095796771 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095797936 KF Annotated Anodyne COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cn2cc(Cc3ccccc3)nn2)C(C)C)oc(C(C)=O)c1C(=O)OC ZINC000095798339 KF Annotated Anodyne COC(=O)[C@H](Cc1ccc(N=[N+]=[N-])cc1)N1CC2=C[C@@H](C3CC3)n3c(=O)n(C)c(=O)n3[C@H]2[C@@H]1[C@@H](O)Cc1ccccc1 ZINC000095808722 KF Annotated Mild COC(=O)[C@H](Cc1ccc(N=[N+]=[N-])cc1)N1CC2=C[C@H]([C@@H](O)Cc3ccccc3)n3c(=O)n(C)c(=O)n3[C@@H]2[C@@H](C2CC2)O1 ZINC000095808726 KF Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000095810169 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000095810171 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000095810258 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000095810260 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000095810261 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000095810263 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000095810264 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000095810265 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000095810279 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F ZINC000095810284 KF Annotated Anodyne CCC[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1c(C)noc1C)O2 ZINC000095810312 KF Annotated Mild CCC[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1c(C)noc1C)O2 ZINC000095810313 KF Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(C(F)(F)F)c2)OCc2cn(nn2)CCCC1=O ZINC000095810385 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F ZINC000095818418 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F ZINC000095837384 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F ZINC000095846960 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000095849649 KF Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F ZINC000095849650 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(N3CCCCC3)cc2)OCc2cn(nn2)CCCC1=O ZINC000095852427 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000095853929 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000095855177 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000095855178 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)OCc2cn(nn2)CCCC1=O ZINC000095855179 KF Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F ZINC000095855180 KF Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(N3CCCCC3)cc2)OCc2cn(nn2)CCCC1=O ZINC000095862061 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F ZINC000095862063 KF Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F ZINC000095862064 KF Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C(=O)[C@@](C)(O)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000095862953 KF Annotated Mild CCS(=O)(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3C)ccc2OC[C@H]1C ZINC000095864594 KF Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(S(=O)(=O)c1cccc(OC)c1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095864928 KF Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(S(=O)(=O)c1cccc(OC)c1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095864933 KF Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccccc1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095864935 KF Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccccc1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095864938 KF Annotated Anodyne CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H]1C ZINC000095865205 KF Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2OC[C@@H]1C ZINC000095865297 KF Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C ZINC000095865307 KF Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(Cc2ccccc2)CC1 ZINC000095865474 KF Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(Cc2ccccc2)CC1 ZINC000095865490 KF Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Cc1ccccn1)CC31CN(CC2CCOCC2)C1 ZINC000095865656 KF Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Cc1ccccn1)CC31CN(CC2CCOCC2)C1 ZINC000095865691 KF Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cn(C)cn2)C1 ZINC000095865718 KF Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CN(S(=O)(=O)c2cn(C)cn2)C1 ZINC000095865719 KF Annotated Anodyne CCCNC(=O)N1CC2(CN(S(=O)(=O)c3ccccc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095865905 KF Annotated Anodyne CCCNC(=O)N1CC2(CN(S(=O)(=O)c3ccccc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO ZINC000095865906 KF Annotated Anodyne COc1cc(CN2CC3(CCN(C(=O)CN4CCOCC4)CC3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1 ZINC000095865915 KF Annotated Anodyne COc1cc(CN2CC3(CCN(C(=O)CN4CCOCC4)CC3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)cc(OC)c1 ZINC000095865917 KF Annotated Anodyne O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@H](CO)N12 ZINC000095866361 KF Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H](CO)N12 ZINC000095866362 KF Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H](CO)N12 ZINC000095866391 KF Annotated Mild O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H](CO)N12 ZINC000095866393 KF Annotated Mild COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2 ZINC000095867081 KF Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095867087 KF Annotated Mild CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@@H]21 ZINC000095867146 KF Annotated Anodyne CCCNC(=O)N1CC2(CN(S(=O)(=O)c3cccc(OC)c3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095867468 KF Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(CC2CCCC2)CC1 ZINC000095867659 KF Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(CC2CCCC2)CC1 ZINC000095867660 KF Annotated Anodyne CCS(=O)(=O)N1CC2(CN(Cc3cc(F)ccc3F)[C@@H](CO)c3c2c2ccc(OC)cc2n3C)C1 ZINC000095867804 KF Annotated Anodyne CCS(=O)(=O)N1CC2(CN(Cc3cc(F)ccc3F)[C@H](CO)c3c2c2ccc(OC)cc2n3C)C1 ZINC000095867805 KF Annotated Anodyne COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cc2ccccc2)Cn2cc(-c3ccccc3N)nn2)oc(C(C)=O)c1C(=O)OC ZINC000095868002 KF Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@@H](C)CO2 ZINC000095868035 KF Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)NCC(F)(F)F)O[C@@H]2CO3)no1 ZINC000095868038 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@H]1C ZINC000095868046 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@H]1C ZINC000095868147 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095868191 KF Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095868199 KF Annotated Anodyne CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CCOCC1)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095868314 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 ZINC000095868384 KF Annotated Anodyne CCCNC(=O)N1CC2(CN(S(=O)(=O)c3ccc(OC)cc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095868466 KF Annotated Anodyne CCCNC(=O)N1CC2(CN(S(=O)(=O)c3ccc(OC)cc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO ZINC000095868467 KF Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(CC1CCOCC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095868749 KF Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1cnccn1)CC31CCN(C(=O)c2ccncc2)CC1 ZINC000095868895 KF Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1cnccn1)CC31CCN(C(=O)c2ccncc2)CC1 ZINC000095868896 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095868940 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095868957 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095868969 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095868988 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095869077 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095869115 KF Annotated Anodyne CN(C)CC#Cc1cccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095872545 KF Annotated Mild CN(C)CC#Cc1cccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095872546 KF Annotated Mild CN(C)CC#Cc1cccc(-c2nc(C(=O)N3CCN(C)CC3)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095872547 KF Annotated Mild CN(C)CC#Cc1cccc(-c2nc(C(=O)N3CCN(C)CC3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095872548 KF Annotated Mild COCCNC(=O)c1cc2c(c(-c3cccc(C#CCN(C)C)c3)n1)[C@H](CCO)N([S@](=O)C(C)(C)C)C2 ZINC000095872557 KF Annotated Mild COCCNC(=O)c1cc2c(c(-c3cccc(C#CCN(C)C)c3)n1)[C@H](CCO)N([S@@](=O)C(C)(C)C)C2 ZINC000095872558 KF Annotated Mild CN(C)CC#Cc1cccc(-c2nc(C(=O)N3CCN(C)CC3)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095872585 KF Annotated Mild CN(C)CC#Cc1cccc(-c2nc(C(=O)N3CCN(C)CC3)cc3c2[C@@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095872586 KF Annotated Mild C[n+]1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)c(N)nc1N ZINC000095882180 KF Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1)NCc1ccccc1Cl ZINC000095885014 KF Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1)NCc1ccccc1Cl ZINC000095885015 KF Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1)NCc1ccccc1Cl ZINC000095885016 KF Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1)NCc1ccccc1Cl ZINC000095885017 KF Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1)NCc1ccccc1Cl ZINC000095885018 KF Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1)NCc1ccccc1Cl ZINC000095885019 KF Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccccc4OC)CC[C@H]32)cc1 ZINC000095885069 KF Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccccc4OC)CC[C@@H]32)cc1 ZINC000095885070 KF Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccccc4OC)CC[C@@H]32)cc1 ZINC000095885071 KF Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccccc4OC)CC[C@H]32)cc1 ZINC000095885072 KF Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccccc4OC)CC[C@@H]32)cc1 ZINC000095885073 KF Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccccc4OC)CC[C@@H]32)cc1 ZINC000095885074 KF Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccccc4OC)CC[C@H]32)cc1 ZINC000095885075 KF Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccccc4OC)CC[C@H]32)cc1 ZINC000095885076 KF Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3ccc(Oc4ccccc4)cc3)O2)CC1 ZINC000095885693 KF Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3Cc3ccc(Oc4ccccc4)cc3)O2)CC1 ZINC000095885694 KF Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3Cc3ccc(Oc4ccccc4)cc3)O2)CC1 ZINC000095885695 KF Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3Cc3ccc(Oc4ccccc4)cc3)O2)CC1 ZINC000095885696 KF Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3Cc3ccc(Oc4ccccc4)cc3)O2)CC1 ZINC000095885697 KF Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3ccc(Oc4ccccc4)cc3)O2)CC1 ZINC000095885698 KF Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3Cc3ccc(Oc4ccccc4)cc3)O2)CC1 ZINC000095885699 KF Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCC1CCCCC1 ZINC000095885700 KF Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCC1CCCCC1 ZINC000095885701 KF Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NC4Cc5ccccc5C4)CC[C@@H]32)cc1 ZINC000095885725 KF Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NC4Cc5ccccc5C4)CC[C@H]32)cc1 ZINC000095885726 KF Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NC4Cc5ccccc5C4)CC[C@H]32)cc1 ZINC000095885727 KF Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NC4Cc5ccccc5C4)CC[C@@H]32)cc1 ZINC000095885728 KF Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NC4Cc5ccccc5C4)CC[C@H]32)cc1 ZINC000095885729 KF Annotated Anodyne COc1ccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NC4Cc5ccccc5C4)CC[C@@H]32)cc1 ZINC000095885730 KF Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NC4Cc5ccccc5C4)CC[C@@H]32)cc1 ZINC000095885731 KF Annotated Anodyne COc1ccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NC4Cc5ccccc5C4)CC[C@H]32)cc1 ZINC000095885732 KF Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCCc1ccncc1 ZINC000095886130 KF Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCCc1ccncc1 ZINC000095886131 KF Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCCc1ccncc1 ZINC000095886132 KF Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCCc1ccncc1 ZINC000095886133 KF Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCCc1ccncc1 ZINC000095886134 KF Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCCc1ccncc1 ZINC000095886135 KF Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCCc1ccncc1 ZINC000095886136 KF Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)O1)NCCc1ccncc1 ZINC000095886137 KF Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095886342 KF Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095886343 KF Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095886344 KF Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095886345 KF Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095886346 KF Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1 ZINC000095886347 KF Annotated Anodyne COc1cccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NC4Cc5ccccc5C4)CC[C@@H]32)c1 ZINC000095886672 KF Annotated Anodyne COc1cccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NC4Cc5ccccc5C4)CC[C@H]32)c1 ZINC000095886673 KF Annotated Anodyne COc1cccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NC4Cc5ccccc5C4)CC[C@H]32)c1 ZINC000095886674 KF Annotated Anodyne COc1cccc(NC(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NC4Cc5ccccc5C4)CC[C@H]32)c1 ZINC000095886675 KF Annotated Anodyne COc1cccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NC4Cc5ccccc5C4)CC[C@@H]32)c1 ZINC000095886676 KF Annotated Anodyne COc1cccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NC4Cc5ccccc5C4)CC[C@@H]32)c1 ZINC000095886677 KF Annotated Anodyne COc1cccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NC4Cc5ccccc5C4)CC[C@H]32)c1 ZINC000095886678 KF Annotated Anodyne COc1cccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NC4Cc5ccccc5C4)CC[C@@H]32)c1 ZINC000095886679 KF Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCCc1ccncc1 ZINC000095886763 KF Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCCc1ccncc1 ZINC000095886764 KF Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCCc1ccncc1 ZINC000095886765 KF Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCCc1ccncc1 ZINC000095886766 KF Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCCc1ccncc1 ZINC000095886767 KF Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCCc1ccncc1 ZINC000095886768 KF Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCCc1ccncc1 ZINC000095886769 KF Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCCc1ccncc1 ZINC000095886770 KF Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3ccccc3Cl)CC[C@H]21 ZINC000095887217 KF Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@H]21 ZINC000095887218 KF Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@H]21 ZINC000095887219 KF Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)NCc3ccccc3Cl)CC[C@@H]21 ZINC000095887220 KF Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@@H]21 ZINC000095887221 KF Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCc3ccccc3Cl)CC[C@@H]21 ZINC000095887222 KF Annotated Anodyne Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3ccccc3Cl)CC[C@H]21 ZINC000095887223 KF Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2F)O1)N1CCC(Cc2ccccc2)CC1 ZINC000095887658 KF Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2F)O1)N1CCC(Cc2ccccc2)CC1 ZINC000095887659 KF Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccncc1 ZINC000095887686 KF Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccncc1 ZINC000095887687 KF Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccncc1 ZINC000095887688 KF Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccncc1 ZINC000095887689 KF Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccncc1 ZINC000095887690 KF Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccncc1 ZINC000095887691 KF Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccncc1 ZINC000095887692 KF Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccncc1 ZINC000095887693 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1 ZINC000095887756 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1 ZINC000095887757 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1 ZINC000095887758 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1 ZINC000095887759 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1 ZINC000095887760 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1 ZINC000095887761 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1 ZINC000095887762 KF Annotated Anodyne CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 ZINC000095888179 KF Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 ZINC000095888180 KF Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 ZINC000095888181 KF Annotated Anodyne CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 ZINC000095888182 KF Annotated Anodyne CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 ZINC000095888183 KF Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 ZINC000095888184 KF Annotated Anodyne CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 ZINC000095888185 KF Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 ZINC000095888186 KF Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)c5ccc(F)c(F)c5)cc4C(=O)N3C)O2)CC1 ZINC000095888203 KF Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)c5ccc(F)c(F)c5)cc4C(=O)N3C)O2)CC1 ZINC000095888204 KF Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)c5ccc(F)c(F)c5)cc4C(=O)N3C)O2)CC1 ZINC000095888205 KF Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)c5ccc(F)c(F)c5)cc4C(=O)N3C)O2)CC1 ZINC000095888206 KF Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)c5ccc(F)c(F)c5)cc4C(=O)N3C)O2)CC1 ZINC000095888207 KF Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)c5ccc(F)c(F)c5)cc4C(=O)N3C)O2)CC1 ZINC000095888208 KF Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)c5ccc(F)c(F)c5)cc4C(=O)N3C)O2)CC1 ZINC000095888209 KF Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)c5ccc(F)c(F)c5)cc4C(=O)N3C)O2)CC1 ZINC000095888210 KF Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CCCCC5)cc4C(=O)N3C)O2)CC1 ZINC000095888575 KF Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CCCCC5)cc4C(=O)N3C)O2)CC1 ZINC000095888576 KF Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CCCCC5)cc4C(=O)N3C)O2)CC1 ZINC000095888577 KF Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CCCCC5)cc4C(=O)N3C)O2)CC1 ZINC000095888578 KF Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CCCCC5)cc4C(=O)N3C)O2)CC1 ZINC000095888579 KF Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CCCCC5)cc4C(=O)N3C)O2)CC1 ZINC000095888580 KF Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CCCCC5)cc4C(=O)N3C)O2)CC1 ZINC000095888581 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@H]21 ZINC000095888751 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@@H]21 ZINC000095888752 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@H]21 ZINC000095888753 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@@H]21 ZINC000095888754 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]21 ZINC000095888755 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21 ZINC000095888756 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21 ZINC000095888757 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]21 ZINC000095888758 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 ZINC000095888985 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 ZINC000095888986 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 ZINC000095888987 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 ZINC000095888988 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 ZINC000095888989 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 ZINC000095888990 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 ZINC000095888991 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NC4CCCC4)cc3C(=O)N2C)O1 ZINC000095891799 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NC4CCCC4)cc3C(=O)N2C)O1 ZINC000095891800 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NC4CCCC4)cc3C(=O)N2C)O1 ZINC000095891801 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NC4CCCC4)cc3C(=O)N2C)O1 ZINC000095891802 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NC4CCCC4)cc3C(=O)N2C)O1 ZINC000095891803 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NC4CCCC4)cc3C(=O)N2C)O1 ZINC000095891804 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NC4CCCC4)cc3C(=O)N2C)O1 ZINC000095891805 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NC4CCCC4)cc3C(=O)N2C)O1 ZINC000095891806 KF Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCN3CCCCC3)O[C@@H]1CO2 ZINC000095891815 KF Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H]1CO2 ZINC000095891816 KF Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCN3CCCCC3)O[C@H]1CO2 ZINC000095891817 KF Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@H]1CO2 ZINC000095891818 KF Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCN3CCCCC3)O[C@H]1CO2 ZINC000095891819 KF Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@H]1CO2 ZINC000095891820 KF Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H]1CO2 ZINC000095891821 KF Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCN3CCCCC3)O[C@@H]1CO2 ZINC000095891822 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095891974 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095891975 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095891976 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095891977 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095891978 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095891979 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095891980 KF Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]2CO3)no1 ZINC000095892034 KF Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCC(F)(F)F)O[C@H]2CO3)no1 ZINC000095892035 KF Annotated Anodyne Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)NCC(F)(F)F)O[C@@H]2CO3)no1 ZINC000095892036 KF Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1 ZINC000095892308 KF Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1 ZINC000095892309 KF Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1 ZINC000095892310 KF Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1 ZINC000095892311 KF Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1 ZINC000095892312 KF Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1 ZINC000095892313 KF Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1 ZINC000095892314 KF Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1 ZINC000095892315 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1 ZINC000095892572 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1 ZINC000095892573 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1 ZINC000095892574 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1 ZINC000095892575 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1 ZINC000095892576 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1 ZINC000095892577 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1 ZINC000095892578 KF Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4F)cc3C(=O)N2C)O1 ZINC000095892579 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H]2O[C@@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]21 ZINC000095892630 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@@H]21 ZINC000095892640 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]2O[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@@H]21 ZINC000095892641 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@H]21 ZINC000095892642 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]2O[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@H]21 ZINC000095892643 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@@H]21 ZINC000095892644 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]2O[C@@H](CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC[C@H]21 ZINC000095892645 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]2O[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@@H]21 ZINC000095892646 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]2O[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@H]21 ZINC000095892647 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]2O[C@@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@H]21 ZINC000095892648 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@H]21 ZINC000095892649 KF Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095892755 KF Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095892756 KF Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095892757 KF Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095892758 KF Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095892759 KF Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095892760 KF Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095892761 KF Annotated Anodyne Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1 ZINC000095892762 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC[C@@H]21 ZINC000095892783 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095892850 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095892851 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095892852 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095892853 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095892854 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095892855 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095892858 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21 ZINC000095892969 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21 ZINC000095892970 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]21 ZINC000095892971 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccc(C#N)c3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCN3CCCC3)CC[C@@H]21 ZINC000095892972 KF Annotated Mild CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@@H]21 ZINC000095892977 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]21 ZINC000095892978 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@H]21 ZINC000095892979 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@H]21 ZINC000095892980 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]21 ZINC000095892981 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21 ZINC000095892982 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@@H]21 ZINC000095892983 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21 ZINC000095892984 KF Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2 ZINC000095893065 KF Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2 ZINC000095893066 KF Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H]1CO2 ZINC000095893067 KF Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H]1CO2 ZINC000095893068 KF Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2 ZINC000095893069 KF Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H]1CO2 ZINC000095893070 KF Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H]1CO2 ZINC000095893071 KF Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H]1CO2 ZINC000095893072 KF Annotated Anodyne CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 ZINC000095893098 KF Annotated Anodyne CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 ZINC000095893099 KF Annotated Anodyne CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 ZINC000095893100 KF Annotated Anodyne CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 ZINC000095893101 KF Annotated Anodyne CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 ZINC000095893103 KF Annotated Anodyne CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C(=O)N2C)O1 ZINC000095893104 KF Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCN3CCCCC3)CC[C@@H]21 ZINC000095893108 KF Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)NCCN3CCCCC3)CC[C@@H]21 ZINC000095893109 KF Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)NCCN3CCCCC3)CC[C@H]21 ZINC000095893110 KF Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCN3CCCCC3)CC[C@@H]21 ZINC000095893111 KF Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCN3CCCCC3)CC[C@H]21 ZINC000095893112 KF Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCN3CCCCC3)CC[C@H]21 ZINC000095893113 KF Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCN3CCCCC3)CC[C@@H]21 ZINC000095893114 KF Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCN3CCCCC3)CC[C@H]21 ZINC000095893115 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]21 ZINC000095893271 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]21 ZINC000095893272 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]21 ZINC000095893273 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21 ZINC000095893274 KF Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21 ZINC000095893275 KF Annotated Anodyne CCS(=O)(=O)N1Cc2cc(C(=O)NCCOC)nc(-c3cccc(-c4ccncc4)c3)c2[C@@H]1CCO ZINC000095898340 KF Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095898990 KF Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095898991 KF Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095898992 KF Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095898993 KF Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095898994 KF Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095898995 KF Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095898996 KF Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095898997 KF Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095899117 KF Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095899118 KF Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095899119 KF Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095899120 KF Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095899121 KF Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095899122 KF Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095899123 KF Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095899124 KF Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO ZINC000095899149 KF Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO ZINC000095899150 KF Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO ZINC000095899151 KF Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO ZINC000095899152 KF Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO ZINC000095899153 KF Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO ZINC000095899154 KF Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO ZINC000095899155 KF Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCC(F)(F)F ZINC000095899797 KF Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCC(F)(F)F ZINC000095899798 KF Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccncc1 ZINC000095900226 KF Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1 ZINC000095900227 KF Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccncc1 ZINC000095900228 KF Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1 ZINC000095900229 KF Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccncc1 ZINC000095900230 KF Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccncc1 ZINC000095900231 KF Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccncc1 ZINC000095900232 KF Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCC(F)(F)F)O[C@@H](CO)[C@H]2O3)c1 ZINC000095900639 KF Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCC(F)(F)F)O[C@H](CO)[C@@H]2O3)c1 ZINC000095900640 KF Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCC(F)(F)F)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095900641 KF Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCC(F)(F)F)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095900642 KF Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCC(F)(F)F)O[C@H](CO)[C@H]2O3)c1 ZINC000095900643 KF Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCCN1CCCCC1 ZINC000095900750 KF Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095900751 KF Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCCN1CCCCC1 ZINC000095900752 KF Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095900753 KF Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1 ZINC000095900754 KF Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095900755 KF Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1 ZINC000095900756 KF Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095900757 KF Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccn1 ZINC000095901191 KF Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccn1 ZINC000095901192 KF Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccn1 ZINC000095901193 KF Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1 ZINC000095901194 KF Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1 ZINC000095901195 KF Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1 ZINC000095901196 KF Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)N4CCCCC4)O[C@@H](CO)[C@H]2O3)c1 ZINC000095901591 KF Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)N4CCCCC4)O[C@H](CO)[C@@H]2O3)c1 ZINC000095901592 KF Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N4CCCCC4)O[C@@H](CO)[C@H]2O3)c1 ZINC000095901593 KF Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N4CCCCC4)O[C@H](CO)[C@@H]2O3)c1 ZINC000095901594 KF Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N4CCCCC4)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095901595 KF Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)N4CCCCC4)O[C@H](CO)[C@H]2O3)c1 ZINC000095901596 KF Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)N4CCCCC4)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095901597 KF Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)N4CCCCC4)O[C@H](CO)[C@H]2O3)c1 ZINC000095901598 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095901835 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095901836 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1 ZINC000095901837 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095901838 KF Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCC(F)(F)F ZINC000095901929 KF Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCC(F)(F)F ZINC000095901930 KF Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCC(F)(F)F ZINC000095901931 KF Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCC(F)(F)F ZINC000095901932 KF Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NCC(F)(F)F ZINC000095901933 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095901955 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095901956 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095901957 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095901958 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1 ZINC000095901959 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095901960 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1 ZINC000095901961 KF Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095901962 KF Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCC(F)(F)F ZINC000095902063 KF Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCC(F)(F)F ZINC000095902064 KF Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCC(F)(F)F ZINC000095902065 KF Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCC(F)(F)F ZINC000095902066 KF Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCC(F)(F)F ZINC000095902067 KF Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCCN1CCCCC1 ZINC000095902115 KF Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095902116 KF Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCCN1CCCCC1 ZINC000095902117 KF Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095902118 KF Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1 ZINC000095902119 KF Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095902120 KF Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1 ZINC000095902121 KF Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095902122 KF Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCCN1CCCCC1 ZINC000095902203 KF Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095902204 KF Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCCN1CCCCC1 ZINC000095902205 KF Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095902206 KF Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1 ZINC000095902207 KF Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095902208 KF Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1 ZINC000095902991 KF Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095902992 KF Annotated Anodyne CC(=O)OC[C@@]12CC[C@@]3(C)[C@H]4C(=CC[C@]3(C)[C@H]1[C@H](O)C[C@H]2C(C)C)[C@@]1(C)C[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1C[C@@H]4O ZINC000095909237 KF Annotated Anodyne C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3OC(C)=O ZINC000095909285 KF Annotated Mild in-vitro biogenic C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@H](C)[C@](C)(C[C@@H](O)C3=CC(=O)OC3)[C@@H]12 ZINC000095909389 KF Annotated Anodyne in-vitro biogenic CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](C=CC4=C5O[C@@H]6CO[C@]7(C)OC[C@@]5(CC[C@@H]43)[C@H]67)C2)[C@@H]1O ZINC000095909490 KF Annotated Anodyne in-vitro biogenic C=C1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)[C@H](O)[C@@]12C ZINC000095909810 KF Annotated Mild in-vitro biogenic COc1ccc(/C=C\C(=O)O[C@H]2[C@H](C)O[C@@H](O)[C@H](OC(C)=O)[C@@H]2OC(=O)/C=C\c2ccc(OC)cc2)cc1 ZINC000095909896 KF Annotated Anodyne in-vitro biogenic COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C ZINC000095909952 KF Annotated Anodyne in-vitro biogenic C=C1C(=O)[C@H](O)[C@@]2(C)C(=C)CC[C@H](OC(=O)C(C)C)[C@@H]2[C@@]1(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@]1(O)COC(=O)C1 ZINC000095909982 KF Annotated Mild in-vitro biogenic CC(=O)O[C@@H]1[C@@H]2[C@]34CCC(=O)[C@@]3(O)OC(C)(C)[C@@H]4CC(=O)[C@@]2(C)[C@@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]3(C)[C@H]1OC(C)=O ZINC000095910450 KF Annotated Anodyne in-vitro biogenic C=C[C@](C)(CC[C@H](OO)C(=C)C)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C\C)[C@H]1O ZINC000095910480 KF Annotated Reactive in-vitro biogenic CO[C@H]1C[C@@H]2C[C@@H]([C@@]3(C)[C@H](C)C[C@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H]3CC[C@H](OC(C)=O)[C@]43CO3)O[C@@H]2O1 ZINC000095910569 KF Annotated Anodyne in-vitro biogenic Oc1ccc([C@@H]2Oc3c(cc(-c4cc5c(c(O)c4O)O[C@H](c4ccc(O)cc4)[C@H](O)[C@@H]5O)c(O)c3O)[C@H](O)[C@H]2O)cc1 ZINC000095911260 KF Annotated Clean in-vitro biogenic CCN1C[C@]2(C)CC[C@H](O)[C@]34[C@H]1[C@H](C[C@H]23)[C@@]12CC[C@@H](C[C@H]14)[C@@](O)(COC(=O)c1ccc(OC)c(OC)c1)[C@H]2O ZINC000095911413 KF Annotated Anodyne in-vitro biogenic C=C1[C@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]4[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C2)[C@@H]1OC(C)=O ZINC000095911519 KF Annotated Mild in-vitro biogenic C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]4[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1O ZINC000095911615 KF Annotated Mild in-vitro biogenic C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]4[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1O ZINC000095911641 KF Annotated Mild in-vitro biogenic COC1=C2c3c4c5c(c(O)c(OC)cc5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@H](OC)[C@]41C[C@](C)(O)[C@H]2[C@]1(C)O ZINC000095912299 KF Annotated Mild in-vitro biogenic COC1=C2c3c4c5c(c(O)c(OC)cc5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@@H](OC)[C@]41C[C@](C)(O)[C@H]2[C@]1(C)O ZINC000095912300 KF Annotated Mild in-vitro biogenic C=C1[C@@H]2C[C@@H](OC(C)=O)[C@@H]3[C@](C2)(C(=O)OC[C@]32[C@@H](OC(C)=O)CCC(C)(C)[C@H]2COC(C)=O)[C@@H]1OC(C)=O ZINC000095912339 KF Annotated Mild in-vitro biogenic C=C1[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000095912526 KF Annotated Mild in-vitro biogenic C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H](OC(C)=O)[C@@]13O[C@H](C(=C)[C@H](Cl)[C@@H]1OC(=O)[C@@H]3C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000095912546 KF Annotated Reactive in-vitro biogenic C=C1CC[C@H](OC(=O)C(C)C)[C@@]2(C)[C@@H](OC(C)=O)CC[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000095912550 KF Annotated Reactive in-vitro biogenic C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@]2(CO4)C(=CC(=O)C(OC)=C2OC)[C@H](OC(C)=O)[C@@](C)(O)[C@H]1C)OCO3 ZINC000095912564 KF Annotated Mild in-vitro biogenic CC(C)=C[C@H]1C[C@](C)(O)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000095912636 KF Annotated Anodyne CC(C)=C[C@@H]1C[C@](C)(O)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000095912637 KF Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](O[C@@H](CCc2ccc(O)c(O)c2)CC(=O)CCc2ccc(O)c(O)c2)[C@@H]1OC(C)=O ZINC000095914040 KF Annotated Clean in-vitro biogenic C=C[C@@]1(C)CC(=O)[C@@H]2[C@]3(C)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C1=O)C(C)(C)[C@H](O)[C@@H](OC(C)=O)[C@@H]3OC(=O)c1ccccc1 ZINC000095914063 KF Annotated Mild in-vitro biogenic CC(C)CC(=O)OC[C@H]1O[C@@](COC(=O)CC(C)C)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)CC(C)C)CC1(OC(=O)CC(C)C)OC(=O)CC(C)C ZINC000095914251 KF Annotated Anodyne in-vitro biogenic COC1=CC(=O)c2c(O)c(OC)c3c4c2[C@@]12OO[C@]41C(=C(OC)C(=O)c4c(O)cc(OC)c2c41)C[C@](C)(O)[C@@H]3C(C)=O ZINC000095914282 KF Annotated Reactive in-vitro biogenic C=C1[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@](C2)(C(=O)OC[C@]32[C@@H](OC(C)=O)CCC(C)(C)[C@H]2COC(C)=O)[C@@H]1OC(C)=O ZINC000095914761 KF Annotated Mild in-vitro biogenic CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]1C[C@@H]3O ZINC000095914913 KF Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000095914985 KF Annotated Anodyne CC(=O)O[C@H]1C2=C(C[C@@]3(OC(C)=O)[C@H](OC(C)=O)[C@H]4[C@H](OC(=O)c5ccccc5)[C@@H](C)C[C@]4(O)[C@H](OC(C)=O)[C@]2(C)[C@H]3OC(C)=O)C(=O)C1(C)C ZINC000095918602 KF Annotated Mild in-vitro biogenic CC(=O)OCC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@@H](OC(C)=O)[C@@]2(C)C3=C(C[C@]1(OC(C)=O)[C@@H]2OC(C)=O)C(=O)C(C)(C)C3 ZINC000095918603 KF Annotated Mild in-vitro biogenic COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)oc2c1OC ZINC000095918686 KF Annotated Anodyne in-vitro biogenic COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](OC(=O)/C=C\c4ccccc4)[C@H]3O)oc2c1OC ZINC000095918687 KF Annotated Anodyne in-vitro biogenic C=C1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]21C ZINC000095918709 KF Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(C)=O ZINC000095918960 KF Annotated Anodyne in-vitro biogenic COc1ccc(CCc2cc(=O)c3c(o2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc1 ZINC000095918961 KF Annotated Anodyne in-vitro biogenic COc1cc(/C=C/C(=O)O[C@@H]2C[C@H]3[C@@H](O)[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@@H](C2)N3C)cc(OC)c1OC ZINC000095919224 KF Annotated Anodyne in-vitro biogenic CC(C)CCCCC(=O)O[C@H]1[C@H](OC(=O)CCCCC(C)C)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)CCCCC(C)C ZINC000095919240 KF Annotated Anodyne in-vitro biogenic C=C1[C@@H](OC(=O)[C@H](O)[C@@H](c2ccccc2)N(C)C)C[C@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)C(=O)C3=C(C)[C@@H](O)[C@H](O)[C@@H](C[C@H]12)C3(C)C ZINC000095919256 KF Annotated Mild in-vitro biogenic CNC(=O)[C@H](NC(=O)[C@@H](OCc1ccc(-c2cccnc2)cc1)[C@H](O)[C@@H](O)[C@H](OCc1ccc(-c2cccnc2)cc1)C(=O)N[C@@H](C(=O)NC)C(C)C)C(C)C ZINC000096006064 KF Annotated Anodyne in-vivo CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@@H]1O ZINC000096006080 KF Annotated Clean in-vivo CO[C@@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)[C@@H](C)NC(=O)C/C=C/[C@H]1C ZINC000096018116 KF Annotated Anodyne COC(=O)[C@@H]1CN(Cc2cn(Cc3ccc(Cl)cc3)nn2)CCS(=O)(=O)N1Cc1ccc(Cl)cc1 ZINC000096019630 KF Annotated Anodyne COC(=O)[C@H]1CN(Cc2cn(Cc3ccc(Cl)cc3)nn2)CCS(=O)(=O)N1Cc1ccc(Cl)cc1 ZINC000096019631 KF Annotated Anodyne COC(=O)[C@@H]1CN(Cc2ccc(Cl)cc2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(Cl)cc2)nn1 ZINC000096019773 KF Annotated Anodyne COC(=O)[C@H]1CN(Cc2ccc(Cl)cc2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(Cl)cc2)nn1 ZINC000096019776 KF Annotated Anodyne O=C(OCCN1CCN([C@@H]2CN(Cc3cn(Cc4ccccc4Cl)nn3)S(=O)(=O)C2)CC1)c1cc2ccccc2o1 ZINC000096020431 KF Annotated Anodyne O=C(OCCN1CCN([C@H]2CN(Cc3cn(Cc4ccccc4Cl)nn3)S(=O)(=O)C2)CC1)c1cc2ccccc2o1 ZINC000096020432 KF Annotated Anodyne Cc1cc(C)cc(C(=O)OCCCN(C)[C@@H]2CN(Cc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)S(=O)(=O)C2)c1 ZINC000096020433 KF Annotated Anodyne Cc1cc(C)cc(C(=O)OCCCN(C)[C@H]2CN(Cc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)S(=O)(=O)C2)c1 ZINC000096020434 KF Annotated Anodyne CN(CCCOC(=O)c1cc2ccccc2o1)[C@@H]1CN(Cc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)S(=O)(=O)C1 ZINC000096020437 KF Annotated Anodyne CN(CCCOC(=O)c1cc2ccccc2o1)[C@H]1CN(Cc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)S(=O)(=O)C1 ZINC000096020438 KF Annotated Anodyne Cc1cc(C)cc(C(=O)OCCCN(C)[C@@H]2CN(Cc3cn(Cc4cccc(F)c4)nn3)S(=O)(=O)C2)c1 ZINC000096020439 KF Annotated Anodyne Cc1cc(C)cc(C(=O)OCCCN(C)[C@H]2CN(Cc3cn(Cc4cccc(F)c4)nn3)S(=O)(=O)C2)c1 ZINC000096020440 KF Annotated Anodyne Cc1cccc(Cn2cc(CN3C[C@H](N(C)CCCOC(=O)c4cc(C)cc(C)c4)CS3(=O)=O)nn2)c1 ZINC000096020443 KF Annotated Anodyne Cc1cccc(Cn2cc(CN3C[C@@H](N(C)CCCOC(=O)c4cc(C)cc(C)c4)CS3(=O)=O)nn2)c1 ZINC000096020444 KF Annotated Anodyne Cc1cc(C)cc(C(=O)OCCCN(C)[C@@H]2CN(Cc3cn(Cc4ccccc4F)nn3)S(=O)(=O)C2)c1 ZINC000096020455 KF Annotated Anodyne Cc1cc(C)cc(C(=O)OCCCN(C)[C@H]2CN(Cc3cn(Cc4ccccc4F)nn3)S(=O)(=O)C2)c1 ZINC000096020456 KF Annotated Anodyne COc1ccc(C(=O)OCCCN(C)[C@@H]2CN(Cc3cn(Cc4ccccc4Cl)nn3)S(=O)(=O)C2)cc1OC ZINC000096020461 KF Annotated Anodyne COc1ccc(C(=O)OCCCN(C)[C@H]2CN(Cc3cn(Cc4ccccc4Cl)nn3)S(=O)(=O)C2)cc1OC ZINC000096020462 KF Annotated Anodyne CN(CCOC(=O)c1cc2ccccc2o1)[C@@H]1CN(Cc2cn(Cc3cccc(F)c3)nn2)S(=O)(=O)C1 ZINC000096020473 KF Annotated Anodyne CN(CCOC(=O)c1cc2ccccc2o1)[C@H]1CN(Cc2cn(Cc3cccc(F)c3)nn2)S(=O)(=O)C1 ZINC000096020474 KF Annotated Anodyne Cc1cccc(Cn2cc(CN3C[C@H](N(C)CCOC(=O)c4cc(C)cc(C)c4)CS3(=O)=O)nn2)c1 ZINC000096020475 KF Annotated Anodyne Cc1cccc(Cn2cc(CN3C[C@@H](N(C)CCOC(=O)c4cc(C)cc(C)c4)CS3(=O)=O)nn2)c1 ZINC000096020476 KF Annotated Anodyne CN(CCOC(=O)c1cc2ccccc2o1)[C@@H]1CN(Cc2cn(Cc3ccccc3F)nn2)S(=O)(=O)C1 ZINC000096020485 KF Annotated Anodyne CN(CCOC(=O)c1cc2ccccc2o1)[C@H]1CN(Cc2cn(Cc3ccccc3F)nn2)S(=O)(=O)C1 ZINC000096020486 KF Annotated Anodyne CN(CCCOC(=O)C[C@H]1C=CCC1)[C@@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1 ZINC000096020590 KF Annotated Anodyne CN(CCCOC(=O)C[C@@H]1C=CCC1)[C@@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1 ZINC000096020591 KF Annotated Anodyne CN(CCCOC(=O)c1cccs1)[C@@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1 ZINC000096020592 KF Annotated Anodyne CN(CCCOC(=O)c1cccs1)[C@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1 ZINC000096020593 KF Annotated Anodyne CC(C)C[C@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(CCC2OCCO2)nn1 ZINC000096020688 KF Annotated Anodyne CC(C)C[C@@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(CCC2OCCO2)nn1 ZINC000096020689 KF Annotated Anodyne O=S1(=O)c2ccc(Br)cc2OC[C@H](Cc2ccccc2)N1Cc1cn(CCC2OCCO2)nn1 ZINC000096020690 KF Annotated Anodyne O=S1(=O)c2ccc(Br)cc2OC[C@@H](Cc2ccccc2)N1Cc1cn(CCC2OCCO2)nn1 ZINC000096020691 KF Annotated Anodyne Cc1cccc(CN2CCN([C@@H]3CN(Cc4cn(Cc5ccc(C(F)(F)F)cc5)nn4)S(=O)(=O)C3)CC2)c1 ZINC000096020859 KF Annotated Anodyne Cc1cccc(CN2CCN([C@H]3CN(Cc4cn(Cc5ccc(C(F)(F)F)cc5)nn4)S(=O)(=O)C3)CC2)c1 ZINC000096020860 KF Annotated Anodyne COC[C@@H]1CN(CCc2ccc(F)cc2)S(=O)(=O)c2c(OCCN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cccc2O1 ZINC000096021251 KF Annotated Anodyne COC[C@H]1CN(CCc2ccc(F)cc2)S(=O)(=O)c2c(OCCN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cccc2O1 ZINC000096021252 KF Annotated Anodyne COc1ccc(-c2ccc(CN3[C@H](C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cc1OC ZINC000096021370 KF Annotated Anodyne COc1ccc(-c2ccc(CN3[C@@H](C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cc1OC ZINC000096021371 KF Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)C(=O)[C@](C)(O)/C=C\[C@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000096023592 KF Annotated Mild Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c(O)c12 ZINC000096077630 KF Annotated Clean in-vitro C[C@@]1(CC(=O)O)C2=N/C(=C\c3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)[C@](C)(O)[C@@]34N/C(=C\2)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O4)[C@H]1CCC(=O)O ZINC000096077695 KF Annotated Anodyne in-vitro C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@@]3(O)[C@](O)(CC[C@]34C(=O)C[C@H]3C(=C)CC[C@H]5C(=C)C(=O)O[C@@H]5[C@H]34)[C@H]21 ZINC000096085337 KF Annotated Mild in-vitro CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]3(C)[C@@H]2CC[C@]24C[C@@]23CC[C@H]4[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)C1(C)C ZINC000096085395 KF Annotated Anodyne in-vitro CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O[C@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C ZINC000096085507 KF Annotated Anodyne in-vitro CO[C@@H]1O[C@H](C=C(C)C)C[C@H]1[C@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000096085514 KF Annotated Anodyne in-vitro CC(C)CC(=O)O[C@@H]1/C=C\C=C\C(=O)O[C@H]2CC[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C ZINC000096085555 KF Annotated Anodyne in-vitro COC[C@@H]1C(=O)O[C@@H]2[C@@H]3O[C@@]3(C)[C@H](OC(C)=O)C/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(C)=O)[C@H]21 ZINC000096085578 KF Annotated Anodyne in-vitro CC[C@@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@@H]4C[C@H](OC)O[C@@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000096085634 KF Annotated Anodyne in-vitro CC[C@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@@H]4C[C@H](OC)O[C@@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000096085635 KF Annotated Anodyne in-vitro CC[C@@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@H](OC)O[C@@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000096085636 KF Annotated Anodyne in-vitro CC[C@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@H](OC)O[C@@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000096085637 KF Annotated Anodyne in-vitro CC[C@@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000096085781 KF Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000096085782 KF Annotated Anodyne in-vitro CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C[C@H](O)O[C@H]4O3)[C@H]1CC[C@H](OC(=O)C(C)C)[C@]21CO1 ZINC000096085790 KF Annotated Anodyne in-vitro CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C[C@@H](O)O[C@H]4O3)[C@H]1CC[C@H](OC(=O)C(C)C)[C@]21CO1 ZINC000096085791 KF Annotated Anodyne in-vitro CC[C@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@@H](OC)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000096085796 KF Annotated Anodyne in-vitro C=C(C)[C@]1(OC(=O)c2ccccc2)[C@@H](O)[C@@H](C)[C@]2(O)[C@@H]3C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H]2[C@H]1O ZINC000096085826 KF Annotated Mild C=C(C)[C@]1(OC(=O)c2ccccc2)[C@@H](O)[C@@H](C)[C@@]2(O)[C@@H]([C@H](OC(C)=O)[C@@](C)(O)[C@@H](OC(=O)c3ccccc3)[C@]3(O)[C@@H](OC(C)=O)[C@@H](C)C[C@@H]23)[C@H]1OC(C)=O ZINC000096085829 KF Annotated Mild C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@@H]4C#C/C=C/3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)c2NC1=O ZINC000096086000 KF Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@]34O[C@@]5(CCCCCCC[C@@H](C)[C@@H]6[C@@H]3[C@]3(O[C@]6(C)OC3=O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]4[C@H]1O5)O2 ZINC000096086426 KF Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@]34O[C@@]5(CCCCCCC[C@H](C)[C@@H]6[C@@H]3[C@]3(O[C@]6(C)OC3=O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]4[C@H]1O5)O2 ZINC000096086428 KF Annotated Mild CC[C@H](C)CC/C=C/C=C(\C)[C@@H](O)C/C=C/C=C/C(=O)O[C@H]1[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/C=C/C=C/[C@H](O)CC)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@]2(OCc3cc(O)cc(O)c32)[C@@H]1O ZINC000096086671 KF Annotated Anodyne in-vitro CC[C@H](O)/C=C/C=C/C=C/C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)/C=C/C=C/C[C@H](O)/C(C)=C/C=C/CC[C@@H](C)CC)[C@H](O)[C@@H](O)[C@H]1O ZINC000096086672 KF Annotated Anodyne CC[C@H](C)CC/C=C/C=C(\C)[C@@H](O)C/C=C/C=C/C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@]2(OCc3cc(O)cc(O)c32)[C@@H]1O ZINC000096086673 KF Annotated Anodyne in-vitro CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000096095267 KF Annotated Anodyne in-vitro CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(OCCCC(=O)NCCNC(=O)CCC(=O)NCCOCCOCCN)cc2)cc1 ZINC000096095465 KF Annotated Mild in-vitro CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000096095537 KF Annotated Anodyne in-vitro CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000096095618 KF Annotated Anodyne in-vitro CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000096095619 KF Annotated Anodyne in-vitro CC[C@H](C)CC/C=C/C=C(\C)[C@@H](O)C/C=C/C=C/C(=O)O[C@H]1[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/C=C\C=C\[C@H](O)CC)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@]2(OCc3cc(O)cc(O)c32)[C@@H]1O ZINC000096095662 KF Annotated Anodyne CC[C@H](O)/C=C/C=C\C=C\C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)/C=C/C=C/C[C@H](O)/C(C)=C/C=C/CC[C@@H](C)CC)[C@H](O)[C@@H](O)[C@H]1O ZINC000096095663 KF Annotated Anodyne CN1CCN(c2cccc(Cc3nc4c(Nc5cccnc5N(C)S(C)(=O)=O)cccn4n3)c2)CC1 ZINC000096169634 KF Annotated Anodyne CN(c1ccc(-c2cccn3nc(Cc4ccc(CN5CCS(=O)(=O)CC5)cc4)nc23)cc1)S(C)(=O)=O ZINC000096169642 KF Annotated Anodyne CN1CCN(c2ccc(Cc3nc4c(Nc5cccnc5N(C)S(C)(=O)=O)cccn4n3)cc2)CC1 ZINC000096169654 KF Annotated Anodyne CC(C)C[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1C[C@@H](C)[C@H]2OCC(=O)[C@H]21 ZINC000096170020 KF Annotated Anodyne CC(C)C[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1C[C@H](C)[C@H]2OCC(=O)[C@H]21 ZINC000096170021 KF Annotated Anodyne CC(C)C[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1C[C@H](C(F)F)[C@H]2OCC(=O)[C@H]21 ZINC000096170022 KF Annotated Anodyne O=C(NCc1cn(-c2ccccc2F)c2cc(F)ccc2c1=O)c1ccc(N2CCS(=O)(=O)CC2)nc1 ZINC000096170199 KF Annotated Anodyne Cc1nc(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2CO)n1 ZINC000096172432 KF Annotated Anodyne Cc1nc(NC2=NCC3=C2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2CO)n1 ZINC000096172433 KF Annotated Anodyne COc1cc(OC)c(Cl)c(-c2ccc(C(=O)NC3=NC(CN4CCNC(=O)C4)=CC3)c3nccnc23)c1F ZINC000096173427 KF Annotated Anodyne COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCc5ccc(F)cc5C4)nc3)CC(=O)NC1=O)C2 ZINC000096173547 KF Annotated Mild COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)nc3)CC(O)=NC1=O)C2 ZINC000096173558 KF Annotated Mild CNC(=O)c1c2cc(C3CC3)c(N(CCCNS(C)(=O)=O)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 ZINC000096174173 KF Annotated Anodyne CN(C)CCCN(C)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2n1 ZINC000096176128 KF Annotated Mild CN(C)CCCOc1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2n1 ZINC000096176132 KF Annotated Mild CN(C)CCSc1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2n1 ZINC000096176133 KF Annotated Mild CN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176134 KF Annotated Mild CN1CCC[C@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)C1 ZINC000096176135 KF Annotated Mild CN1CCC(N(C)c2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176142 KF Annotated Mild CN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@H](CO)c5ccccc5)c4=O)cc3n2)CC1 ZINC000096176145 KF Annotated Mild COCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176149 KF Annotated Mild CN1CCC(Oc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176150 KF Annotated Mild N[C@@H]1CC[C@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)C1 ZINC000096176155 KF Annotated Mild O=C(NCC#Cc1ccc2ncc(NC3CCN(C4COC4)CC3)nc2c1)c1ccnn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176164 KF Annotated Mild COCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@H](CO)c5cccc(F)c5)c4=O)cc3n2)CC1 ZINC000096176165 KF Annotated Mild O=C(NCC#Cc1ccc2ncc(NC3CCN(C4COC4)CC3)nc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176166 KF Annotated Mild O=C(NCC#Cc1ccc2ncc(CC3CCNCC3)nc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176174 KF Annotated Mild COC(=O)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)c(C)c2c1 ZINC000096176188 KF Annotated Mild CNC(=O)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)c(C)c2c1 ZINC000096176190 KF Annotated Mild Cc1c(C#CCNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)ccc2ncc(C(=O)N(C)C)cc12 ZINC000096176191 KF Annotated Mild CN(C)CCOc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176205 KF Annotated Mild CN(C)C[C@H](O)COc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176211 KF Annotated Mild CN1CC[C@H](Oc2ccnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1 ZINC000096176212 KF Annotated Mild CN(C)CCNc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176223 KF Annotated Mild O=C(NCC#Cc1ccc2nccc(OC[C@H]3CCNC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176228 KF Annotated Mild CNc1c([N+](=O)[O-])cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176256 KF Annotated Mild O=C(NCC#Cc1ccc2ncnc(NCCCn3ccnc3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176268 KF Annotated Mild COCCCNc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176271 KF Annotated Mild CN(c1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12)C1CC1 ZINC000096176277 KF Annotated Mild O=C(NCC#Cc1ccc2ncnc(NC3CCOCC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176278 KF Annotated Mild CNCCCN(C)c1ncnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176285 KF Annotated Mild CC(=O)N[C@@H]1CCN(c2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1 ZINC000096176287 KF Annotated Mild CN(CCCO)c1ncnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176291 KF Annotated Mild CCN(CC)c1ncnc2ccc(C#CCNC(=O)c3c(C)n(CCO)n(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176306 KF Annotated Mild CNc1ncnc2ccc(C#CCNC(=O)c3cc(CCCN(C)C)nn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176314 KF Annotated Mild O=C(NCC#Cc1ccc2ncnc(C3=CCNCC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176324 KF Annotated Mild CN(C)CCCNC(=O)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2c1 ZINC000096176325 KF Annotated Mild O=C(NC1CC1)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2c1 ZINC000096176328 KF Annotated Mild CN1CCC(NC(=O)c2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000096176329 KF Annotated Mild CCNC(=O)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2c1 ZINC000096176330 KF Annotated Mild CCN1CCN(C(=O)c2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000096176332 KF Annotated Mild CN(C)CCCN(C)C(=O)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2c1 ZINC000096176333 KF Annotated Mild CN1CCC[C@@H](NC(=O)c2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)C1 ZINC000096176334 KF Annotated Mild CN(C)C(=O)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2c1 ZINC000096176340 KF Annotated Mild CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@H]5CC6C[C@@H]4CC(O)(C6)C5)c4ccccc43)nc2)CC1 ZINC000096269571 KF Annotated Anodyne C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@@]4(O[C@@H]3C[C@H]12)C(=O)O[C@H]1C[C@@H](C)C(/C=C/C(C)=O)=CC[C@H]14 ZINC000096269584 KF Annotated Mild CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2C)CC1(C)C)C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2 ZINC000096270476 KF Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC1(CO)CCCCC1 ZINC000096270483 KF Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC1(CO)CCCC1 ZINC000096270484 KF Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(CC)(CC)CO ZINC000096270485 KF Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1cc(OC)ccn1 ZINC000096270488 KF Annotated Anodyne CN1C(=N)N(C)[C@]2(Cc3c([nH]c4ccccc34)[C@@]3(C(=O)N(C)C(=N)N3C)[C@H]2c2c[nH]c3ccccc23)C1=O ZINC000096272039 KF Annotated Anodyne CCOC(=O)c1cc(C#N)c(N2C[C@@H]3C[C@H]2CN3C(=O)NS(=O)(=O)c2ccc(Cl)s2)nc1C ZINC000096272829 KF Annotated Mild CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)nc1C(F)(F)F ZINC000096272848 KF Annotated Mild CCOC(=O)c1cc(C#N)c(N2CCC(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C ZINC000096272852 KF Annotated Mild CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(F)cc3)CC2)nc1C(F)(F)F ZINC000096272858 KF Annotated Mild CCN(CC)c1ncc(N(CC)S(=O)(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273502 KF Annotated Anodyne CCN(CC)c1ncc(N(CC)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273508 KF Annotated Anodyne CCNc1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273512 KF Annotated Anodyne CCN(CC)c1ncc(N(c2ncccn2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273514 KF Annotated Anodyne CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C ZINC000096283075 KF Annotated Mild O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccccn2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1 ZINC000096283568 KF Annotated Anodyne COc1cc(F)c2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1 ZINC000096284031 KF Annotated Anodyne COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1 ZINC000096284032 KF Annotated Anodyne Cc1nnc2n1-c1sccc1C(=O)N(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2 ZINC000096285178 KF Annotated Anodyne Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2 ZINC000096285179 KF Annotated Anodyne Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5ncccn5)c5cc(F)ccc54)CC3)CC2)ccn1 ZINC000096285303 KF Annotated Anodyne O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Br)cc(Br)c1O ZINC000096318550 KF Annotated Clean O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Cl)cc(Cl)c1O ZINC000096318551 KF Annotated Clean CNC(=O)C1CCN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(=O)NO)CC1 ZINC000096319038 KF Annotated Bother CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCC(O)CC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 ZINC000096319040 KF Annotated Bother Nc1nc(N2CCC(Cc3ccccc3)CC2)[nH]c(=O)c1[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000096336846 KF Annotated Anodyne CCCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12 ZINC000096888338 KF Annotated Anodyne CCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12 ZINC000096888339 KF Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=S)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000096888376 KF Annotated Anodyne C[C@H](N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1Cl)C(=O)OCc1ccccc1 ZINC000096900432 KF Annotated Clean CCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(OC)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C1=O ZINC000096900433 KF Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C3/C(=O)Nc4ncc(C#CCNC(=O)OCc5ccccc5)cc43)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000096900434 KF Annotated Mild CCOC(=O)[C@H](CC(C)C)N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc(Cl)cc1 ZINC000096900582 KF Annotated Clean CCOC(=O)[C@H](CC(C)C)N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc(Cl)cc1 ZINC000096900583 KF Annotated Clean CC(=O)Oc1cc(C)cc2c1C(=O)c1c(OC(C)=O)cc(O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc1[C@@H]2OC(C)=O ZINC000096900635 KF Annotated Anodyne CC(=O)Oc1cc(C)cc2c1C(=O)c1c(OC(C)=O)cc(O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc1[C@H]2OC(C)=O ZINC000096900636 KF Annotated Anodyne CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@H](O)[C@@H]2[C@@]3(C)CC[C@](O)(C(C)(C)O)[C@H]3[C@@H](O[C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)C[C@]21C ZINC000096901421 KF Annotated Anodyne CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@]3(C)CC[C@](O)(C(C)(C)O)[C@H]3[C@@H](O[C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)C[C@]21C ZINC000096901422 KF Annotated Anodyne CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)c1ccccc1O ZINC000096901508 KF Annotated Anodyne CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)c1ccccc1O ZINC000096901509 KF Annotated Anodyne CC(=O)O[C@@H](C)[C@@H](O)/C=C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(COC(=O)/C=C(\C)CCO)[C@]1(C)[C@]21CO1 ZINC000096901511 KF Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)O[C@@H]3CCCCc4ccccc43)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 ZINC000096901579 KF Annotated Anodyne C/C=C/c1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000096901684 KF Annotated Anodyne COc1cc(C(=O)[C@@H]2CO[C@H](c3ccc(O)cc3)[C@H]2CO)ccc1O[C@H](CO)[C@@H](O)c1ccc(O)cc1 ZINC000096901728 KF Annotated Anodyne C=C(OC(=O)[C@@H]1C(=O)[C@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@@H]3C=C[C@H]2C[C@H]1/C=C/C=C/C=C/C(=O)O)C(=O)O ZINC000096901916 KF Annotated Anodyne CC(C)(C)OC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000096902040 KF Annotated Clean CC(C)(C)OC(=O)[C@H](Cc1ccccc1)N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000096902041 KF Annotated Clean COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(=O)c4cnc5ccccc5c4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000096902076 KF Annotated Mild C/C(=C\[C@@H]1C[C@](C)(O)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4[C@@H](O)C=C5[C@@H](C[C@H](O)[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1)CO ZINC000096902082 KF Annotated Anodyne COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(=O)c4ccc(Br)cc4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000096902186 KF Annotated Mild C[C@@H]1O[C@@H](O[C@@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)C[C@H]3O)[C@H](O[C@H](C)CCCCC(=O)Nc3cccc(Br)c3)O[C@H]2C)[C@H](O)C[C@H]1O ZINC000096902196 KF Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)(C)OC(C)=O ZINC000096902236 KF Annotated Anodyne COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(=O)c4ccc5ccccc5n4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000096902420 KF Annotated Mild CCCc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000096902445 KF Annotated Anodyne CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)(C)OC(C)=O ZINC000096902446 KF Annotated Anodyne COc1ccc(C[C@H]2C(=S)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000096902457 KF Annotated Anodyne C[C@H](N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1cccc(Cl)c1)C(=O)OCc1ccccc1 ZINC000096903068 KF Annotated Clean C[C@H](N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1cccc(Cl)c1)C(=O)OCc1ccccc1 ZINC000096903069 KF Annotated Clean COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=[N+]=[N-])C(=O)N2C)N(C)C3=O)cc1 ZINC000096903079 KF Annotated Clean C[C@H](N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OCc1ccccc1 ZINC000096903147 KF Annotated Clean C[C@H](N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc(Cl)cc1)C(=O)OCc1ccccc1 ZINC000096903148 KF Annotated Clean CO[C@@H]1CC(=O)N[C@@H](C)CO[C@@H](OC)CCN(Cc2ccc(CN3CC[C@H](OC)OC[C@H](C)NC(=O)C[C@@H](OC)OC[C@@H]3C)cc2)[C@@H](C)CO1 ZINC000096903164 KF Annotated Anodyne COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(=O)c4ccnc5ccccc45)N3[C@@H](C#N)[C@H](C2)N1C ZINC000096903617 KF Annotated Mild COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCSC)C(=O)N2C)N(C)C3=O)cc1 ZINC000096903619 KF Annotated Anodyne C=C1OC(=O)[C@@]2(C1=O)C(=O)[C@]1(C)[C@H]3C[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@@H]3C=C[C@H]1C[C@H]2/C=C/C=C/C=C/C(=O)O ZINC000096903629 KF Annotated Mild CC(C)[C@H](N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000096903848 KF Annotated Clean CC(C)[C@H](N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000096903849 KF Annotated Clean C[C@H](N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc(Br)cc1)C(=O)OCc1ccccc1 ZINC000096903850 KF Annotated Clean C[C@H](N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc(Br)cc1)C(=O)OCc1ccccc1 ZINC000096903851 KF Annotated Clean CCCCCCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000096903947 KF Annotated Mild CC(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@]34O[C@H]3C[C@H]3C(C)(C)[C@@H](O)[C@H](O)C[C@]3(C)C4=C[C@H](O)[C@]12C ZINC000096905089 KF Annotated Anodyne CC(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3=O ZINC000096905090 KF Annotated Anodyne C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@]5(CCCCCCC[C@@H](C)[C@H]6[C@H](C)C(=O)[C@@](O)([C@H](O)[C@@]7(CO)O[C@H]7[C@H]3[C@H]1O5)[C@@H]64)O2 ZINC000096906185 KF Annotated Mild C=C(C)[C@@]1(O)[C@H](OC(=O)/C=C/C=C/CCCCC)[C@@H]2[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@H]3[C@@]2(O)[C@H](C)[C@H]1OC(=O)c1ccccc1 ZINC000096906194 KF Annotated Mild O=c1[nH]c2c(c(=O)[nH]1)[C@H](c1ccccc1)Nc1cc3c(cc1-2)N[C@H](c1ccccc1)c1c-3[nH]c(=O)[nH]c1=O ZINC000096906878 KF Annotated Anodyne O=c1[nH]c2c(c(=O)[nH]1)[C@H](c1ccccc1)Nc1cc3c(cc1-2)N[C@@H](c1ccccc1)c1c-3[nH]c(=O)[nH]c1=O ZINC000096906879 KF Annotated Anodyne O=c1[nH]c2c(c(=O)[nH]1)[C@@H](c1ccccc1)Nc1cc3c(cc1-2)N[C@H](c1ccccc1)c1c-3[nH]c(=O)[nH]c1=O ZINC000096906880 KF Annotated Anodyne O=c1[nH]c2c(c(=O)[nH]1)[C@H](c1ccccc1[N+](=O)[O-])Nc1cc3c(cc1-2)N[C@H](c1ccccc1[N+](=O)[O-])c1c-3[nH]c(=O)[nH]c1=O ZINC000096906887 KF Annotated Bother O=c1[nH]c2c(c(=O)[nH]1)[C@H](c1ccccc1[N+](=O)[O-])Nc1cc3c(cc1-2)N[C@@H](c1ccccc1[N+](=O)[O-])c1c-3[nH]c(=O)[nH]c1=O ZINC000096906888 KF Annotated Bother O=c1[nH]c2c(c(=O)[nH]1)[C@@H](c1ccccc1[N+](=O)[O-])Nc1cc3c(cc1-2)N[C@H](c1ccccc1[N+](=O)[O-])c1c-3[nH]c(=O)[nH]c1=O ZINC000096906889 KF Annotated Bother Cc1ccc(S(=O)(=O)N(C)c2cncnc2N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)cc1 ZINC000096907661 KF Annotated Anodyne CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)c3cn4ccccc4n3)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C ZINC000096908010 KF Annotated Anodyne CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)c3cccnc3)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C ZINC000096908011 KF Annotated Anodyne C=C1[C@@H]2[C@@H](OC(C)=O)[C@]3(C(C)(C)O)C[C@@H](O)C(C)=C3[C@@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@H]1O ZINC000096909740 KF Annotated Mild C=C1[C@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@H](O)C[C@@]3(C(C)(C)O)[C@H](OC(C)=O)[C@H]12 ZINC000096909741 KF Annotated Mild C[C@@]1(c2ccc(Nc3nc(N4CCC(O)CC4)nc(N4CCC(O)CC4)n3)cc2)NC(=O)c2ccccc2N1 ZINC000096909928 KF Annotated Anodyne C[C@]1(c2ccc(Nc3nc(N4CCC(O)CC4)nc(N4CCC(O)CC4)n3)cc2)NC(=O)c2ccccc2N1 ZINC000096909929 KF Annotated Anodyne CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000096910205 KF Annotated Anodyne COC(=O)c1cc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)cn2C)cn1C ZINC000096911513 KF Annotated Anodyne COC(=O)c1nccn(C/C=C/CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)c1=O ZINC000096913252 KF Annotated Anodyne COc1ccc(CCn2c(COc3ccccc3)nc3cc(C(=O)NC[C@H](O)CO)ccc32)cc1OC ZINC000096913798 KF Annotated Anodyne COc1ccc(CCn2c(COc3ccccc3)nc3cc(C(=O)NC[C@@H](O)CO)ccc32)cc1OC ZINC000096913799 KF Annotated Anodyne CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCCN(c2ncccc2C(=O)N2CCC[C@@H]2C(N)=O)CC1 ZINC000096913855 KF Annotated Anodyne CCOC(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)cn2C)cn1C ZINC000096914584 KF Annotated Anodyne O=C1c2ccccc2C(=O)N1CCCn1cc(CN(Cc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)Cc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)nn1 ZINC000096917646 KF Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)O[C@H]3CCCCc4ccccc43)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 ZINC000096921564 KF Annotated Anodyne O=C(Cc1cccc2ccccc12)NCCNC(=O)C1(NC(=O)c2ccc(C(F)(F)F)nc2)CCNCC1 ZINC000096921948 KF Annotated Anodyne CC(=O)N1C[C@@H](SC2=C(C(=O)OCOC(=O)O[C@H]3CCCCc4ccccc43)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)N(C)C ZINC000096922011 KF Annotated Anodyne COc1ccc(-n2nnc(CC[C@H](O)CN3c4ccccc4S(=O)(=O)c4ccc(N5CCOCC5)cc43)n2)cc1 ZINC000096922267 KF Annotated Anodyne COc1ccc(-n2nnc(CC[C@@H](O)CN3c4ccccc4S(=O)(=O)c4ccc(N5CCOCC5)cc43)n2)cc1 ZINC000096922268 KF Annotated Anodyne C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)C[C@H]3O[C@]132 ZINC000096922393 KF Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)C[C@H]3O[C@]132 ZINC000096922394 KF Annotated Mild CC[C@H](C)[C@H]1OC(=O)[C@@H](NC(=O)c2cccc(N)c2O)[C@H](C)OC(=O)C(C)(C)O[C@@H](CC(C)C)OC1=O ZINC000096923796 KF Annotated Anodyne CC[C@H](C)[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(N)c2O)[C@H](C)OC(=O)C(C)(C)O[C@@H](CC(C)C)OC1=O ZINC000096923798 KF Annotated Anodyne CC[C@H](C)[C@H]1OC(=O)[C@@H](NC(=O)c2cccc(O)c2O)[C@H](C)OC(=O)C(C)(C)O[C@@H](CC(C)C)OC1=O ZINC000096923800 KF Annotated Clean CC[C@H](C)[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(O)c2O)[C@H](C)OC(=O)C(C)(C)O[C@@H](CC(C)C)OC1=O ZINC000096923802 KF Annotated Clean O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H](Cc3c[nH]c4ccccc34)CO[C@@H]1C2 ZINC000096923816 KF Annotated Anodyne COC(CC1=C(C)[C@H]2[C@H](CC1=O)[C@@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@]1(O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)OC ZINC000096923930 KF Annotated Mild C=C1CC[C@@H]2[C@](C)(COC(=O)CN(C)C)[C@H](OC(=O)CN(C)C)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000096924238 KF Annotated Mild COc1c(C(=O)Nc2ccc(NS(=O)(=O)CCN3CCOCC3)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C ZINC000096926940 KF Annotated Anodyne COC(=O)[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]12C ZINC000096927212 KF Annotated Anodyne C=CCn1c(=O)c([C@@H]2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2ccccc21 ZINC000096928170 KF Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2ccccc21 ZINC000096928171 KF Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(C)ccc21 ZINC000096928182 KF Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(C)ccc21 ZINC000096928183 KF Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(OC)ccc21 ZINC000096928194 KF Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(OC)ccc21 ZINC000096928195 KF Annotated Mild C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000096928471 KF Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)OCOC(=O)C(C)(C)C)c4)C3)[C@H](C)[C@H]12 ZINC000096933236 KF Annotated Anodyne CC(=O)O[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)C[C@H](OC(C)=O)[C@@]1(O)CCl ZINC000096937423 KF Annotated Reactive COc1cc(O)c2c(=O)n(-c3cccc(C(=O)N4CCCCC4)c3)ccc2c1NC(=O)CCN1CCOCC1 ZINC000096938031 KF Annotated Anodyne Cc1ccc(S(=O)(=O)Oc2ccc(OCCOCCOCCOCCO)c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000096938914 KF Annotated Clean Cc1ccc(S(=O)(=O)Oc2ccc(OCCOCCOCCO)c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000096938915 KF Annotated Clean O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2 ZINC000096939412 KF Annotated Bother C/C=C(/C)C(=O)OC[C@H]1c2c(O)c(OC)c(C)c(OC(C)=O)c2C[C@H]2[C@H]3C4=C(C[C@@H]([C@H](C#N)N21)N3C)C(=O)C(C)=C(OC)C4=O ZINC000096941673 KF Annotated Mild CCOC(=O)CSC(=O)[C@](C)(O)[C@@]12CC/C(C)=C/[C@@H](O)C(=O)/C=C/C=C/c3csc(n3)[C@@H](C)N(C(=O)C1)[S@]2=O ZINC000096941690 KF Annotated Mild CCOC(=O)CSC(=O)[C@](C)(O)[C@@]12CC/C(C)=C/[C@@H](O)C(=O)/C=C/C=C/c3csc(n3)[C@@H](C)N(C(=O)C1)[S@@]2=O ZINC000096941691 KF Annotated Mild CSC(=O)[C@](C)(O)[C@@]12CC/C(C)=C/[C@@H](O)C(=O)/C=C/C=C/c3csc(n3)[C@@H](C)N(C(=O)C1)[S@]2=O ZINC000096941713 KF Annotated Mild CSC(=O)[C@](C)(O)[C@@]12CC/C(C)=C/[C@@H](O)C(=O)/C=C/C=C/c3csc(n3)[C@@H](C)N(C(=O)C1)[S@@]2=O ZINC000096941714 KF Annotated Mild O=C(O)c1cc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C[C@H]3[C@@H](Br)[C@H]2Br)ccc1N1CCOCC1 ZINC000098003583 KF Annotated Reactive O=C(O)c1cc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@@H]3C2=O)ccc1N1CCOCC1 ZINC000098003584 KF Annotated Reactive COC[C@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2O[C@H]1C ZINC000098081906 KF Annotated Anodyne COC[C@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5c(OC)cccc5OC)OC[C@H]34)c(OC)cc2O[C@@H]1C ZINC000098081907 KF Annotated Anodyne Nc1nc(NCC(=O)NC(=S)Nc2nc3c(Cl)cccc3s2)c2ncn(S(=O)(=O)c3ccccc3)c2n1 ZINC000098083552 KF Annotated Anodyne CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@@H](Cl)[C@H]1c1coc3ccccc3c1=O)CCCC2 ZINC000098083718 KF Annotated Reactive CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@@H](Cl)[C@@H]1c1coc3ccccc3c1=O)CCCC2 ZINC000098083719 KF Annotated Reactive CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@H](Cl)[C@H]1c1coc3ccccc3c1=O)CCCC2 ZINC000098083720 KF Annotated Reactive CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)[C@H](Cl)[C@@H]1c1coc3ccccc3c1=O)CCCC2 ZINC000098083721 KF Annotated Reactive COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])n2CC(=O)O ZINC000098208140 KF Annotated Bother O=C(CCl)Nc1ccc(/N=N/c2ccc(NC(=O)CCl)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O ZINC000098208389 KF Annotated Reactive in-vitro CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C ZINC000098208449 KF Annotated Anodyne CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12 ZINC000098208475 KF Annotated Anodyne CN1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)CC1 ZINC000098208556 KF Annotated Anodyne CN(C)[C@H]1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)C1 ZINC000098208578 KF Annotated Anodyne CCCCCC[C@H]1[C@@H](O)O[C@H](C)[C@H](N[C@H](O)c2cccc(NC=O)c2O)[C@@H](O)O[C@@H](C)[C@@H]1OC(=O)C(C)C ZINC000098208682 KF Annotated Clean CCCCCC[C@H]1[C@@H](O)O[C@H](C)[C@H](N[C@H](O)c2cccc(NC=O)c2O)[C@H](O)O[C@@H](C)[C@@H]1OC(=O)C(C)C ZINC000098208683 KF Annotated Clean CCCCCC[C@H]1[C@H](O)O[C@H](C)[C@H](N[C@H](O)c2cccc(NC=O)c2O)[C@@H](O)O[C@@H](C)[C@@H]1OC(=O)C(C)C ZINC000098208684 KF Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1O ZINC000098208809 KF Annotated Anodyne in-vitro COC[C@H]1CC[C@@H]2C1=C[C@]1(C)C(=C(C(C)C)[C@@H]3CCO[C@@H]31)[C@@H](O[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C ZINC000098208871 KF Annotated Anodyne in-vitro CCN1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C=N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(Cl)c2)CC1 ZINC000098209047 KF Annotated Anodyne NC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@H]2CNC[C@@H]2NCc2cccc(O)c2)cc1 ZINC000098209204 KF Annotated Anodyne NC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@H]2CNC[C@@H]2NCc2cc(O)cc(O)c2)cc1 ZINC000098209231 KF Annotated Anodyne C[C@@H](CC(=O)N[C@H]1CCCCN(O)C1=O)OC(=O)[C@H](CCCCN(O)C(=O)/C=C\CCCCCCCC(=O)O)NC(=O)[C@@H]1COC(c2ccccc2O)=N1 ZINC000098209684 KF Annotated Anodyne