COc1ccc(C(=O)CC(=O)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)cn1 ZINC000100022511 IC Annotated Anodyne CC(=O)Oc1cc(C=O)cc2c1[C@@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@H]1N2C(C)=O ZINC000100085219 IC Annotated Anodyne in-vitro CC(=O)Oc1cc(C=O)cc2c1[C@@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@@H]2[C@@H]1N2C(C)=O ZINC000100085226 IC Annotated Anodyne in-vitro C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)N(C(=O)C3CCOCC3)[C@@H]21 ZINC000100139725 IC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)C2CCOCC2)[C@@H](C(=O)NCC)[C@@H]1CO ZINC000100139726 IC Annotated Anodyne CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(C)c4O)[C@](C)(O)[C@H]3C[C@H]2[C@H](N)C1=O ZINC000100221554 IC Annotated Mild in-vitro C[C@@H]1O[C@H]2C[C@H](O)[C@@]1(O)C1=C2C(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H](C)O[C@H]1CC(=O)O[C@H]31 ZINC000100302671 IC Annotated Mild in-vitro C[C@@H]1O[C@H]2CC(=O)O[C@@H]2c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@@H]2C[C@H](O)[C@]1(O)[C@H](C)O2 ZINC000100302674 IC Annotated Mild in-vitro CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@H](C)[C@H]1O[C@]2(C)O[C@@H](C(=O)[C@H]3O[C@]32CO)[C@H]1C ZINC000100303263 IC Annotated Mild in-vitro CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@H](C)[C@H]1O[C@]2(C)O[C@@H](C(=O)[C@H]3O[C@]32CO)[C@@H]1C ZINC000100303267 IC Annotated Mild in-vitro CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@H](C)[C@H]1O[C@]2(C)O[C@H](C(=O)[C@H]3O[C@]32CO)[C@H]1C ZINC000100303273 IC Annotated Mild in-vitro CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@H](C)[C@H]1O[C@]2(C)O[C@H](C(=O)[C@H]3O[C@]32CO)[C@@H]1C ZINC000100303275 IC Annotated Mild in-vitro CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(C)c4O)[C@](C)(O)[C@H]3C[C@@H]2[C@H](N)C1=O ZINC000100306283 IC Annotated Mild in-vitro CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(C)c4O)[C@](C)(O)[C@@H]3C[C@@H]2[C@H](N)C1=O ZINC000100306287 IC Annotated Mild in-vitro CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(C)c4O)[C@](C)(O)[C@@H]3C[C@H]2[C@H](N)C1=O ZINC000100306290 IC Annotated Mild in-vitro COc1cc([C@@H]2[C@]3(O)C[C@@H]4C[C@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1 ZINC000100307204 IC Annotated Anodyne in-vitro COc1cc([C@H]2[C@]3(O)C[C@@H]4C[C@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1 ZINC000100307208 IC Annotated Anodyne in-vitro COc1cc([C@@H]2[C@@]3(O)C[C@@H]4C[C@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1 ZINC000100307212 IC Annotated Anodyne in-vitro COc1cc([C@H]2[C@@]3(O)C[C@@H]4C[C@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1 ZINC000100307217 IC Annotated Anodyne in-vitro C[C@@H]1O[C@H]2C[C@H](O)[C@@]1(O)C1=C2C(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H](C)O[C@@H](CC(=O)O)C3 ZINC000100307821 IC Annotated Mild in-vitro C[C@@H]1O[C@@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@@H]2C[C@H](O)[C@]1(O)[C@H](C)O2 ZINC000100307827 IC Annotated Mild in-vitro CCCOC(=O)c1ccc(OC2=CNN/C2=C2\C=CC(OCC(=O)NN)=CC2=O)cc1 ZINC000100432311 IC Annotated Reactive O=C1C=CC(=O)c2c(O)c(N3CCN(CCOCCO)CC3)c(Br)c(O)c21 ZINC000100574321 IC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(O)cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000100658246 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCc5ccccc54)C3=O)N1C[C@H]1N[C@H]12 ZINC000100786946 IC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCc5ccccc54)C3=O)N1C[C@H]1N[C@H]12 ZINC000100786948 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)c3c(O)c(N=C4C=CC(=O)C=C4)c(C)c(O)c3N1C[C@H]1N[C@@H]12 ZINC000100793753 IC Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)/C(=N/CCc3ccco3)C(C)=C1O)[C@@H]2COC(N)=O ZINC000100797851 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4ccco4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100797852 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4cccs4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100802528 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4ccccc4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100805593 IC Annotated Mild CCSCC/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@@H]3[C@@H](N3C)[C@]1(OC)[C@H]2COC(N)=O ZINC000100808388 IC Annotated Mild CCSCC/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@@H]3[C@@H](N3C)[C@@]1(OC)[C@H]2COC(N)=O ZINC000100808390 IC Annotated Mild COC(=O)N1c2c(OC)cccc2[C@@]23[C@H]4C(=O)[C@@]5(O)[C@H]6O[C@H]4N4CC[C@H](O)[C@]6(CC[C@@]152)[C@H]43 ZINC000100820109 IC Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5[nH]ccc5c4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100824797 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5[nH]ccc5c4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100824799 IC Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(Nc3nc(C)cs3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000100824885 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)cs4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100824886 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(F)cc4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100825066 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(F)cc4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100825067 IC Annotated Mild CC1=C(N2CC2)C(=O)C(CCCC2=C(N3CC3)C(=O)C(C)=C(N3CC3)C2=O)=C(N2CC2)C1=O ZINC000100836057 IC Annotated Mild Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)C(=O)[C@@H]1C2 ZINC000100898540 IC Annotated Mild in-vitro CSC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(C)=O ZINC000100901065 IC Annotated Anodyne CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SC ZINC000100901066 IC Annotated Anodyne CSC(=O)CC(=O)CC(=O)CC(=O)C[C@H](O)CC(=O)CC(=O)CC(=O)CC(C)=O ZINC000100901089 IC Annotated Anodyne CSC(=O)CC(=O)CC(=O)CC(=O)C[C@@H](O)CC(=O)CC(=O)CC(=O)CC(C)=O ZINC000100901090 IC Annotated Anodyne CCC(=O)CC(=O)CC(=O)CC(=O)C[C@@H](O)CC(=O)CC(=O)CC(=O)CC(=O)SC ZINC000100901093 IC Annotated Anodyne CCC(=O)CC(=O)CC(=O)CC(=O)C[C@H](O)CC(=O)CC(=O)CC(=O)CC(=O)SC ZINC000100901094 IC Annotated Anodyne CC(=O)c1c(O)c(/C(C)=N/c2cc(NC(=O)CO)cc(NC(=O)CO)c2)c(O)oc1=O ZINC000100903758 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4cccs4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100960087 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(F)cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000100960286 IC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(F)cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000100960289 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(C#N)c4)C3=O)N1C[C@H]1N[C@H]12 ZINC000100961584 IC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(C#N)c4)C3=O)N1C[C@H]1N[C@H]12 ZINC000100961589 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(C#N)cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000100966418 IC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(C#N)cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000100966422 IC Annotated Mild COc1ccc(NC2=C(C)C(=O)C3=C(C2=O)[C@H](COC(N)=O)[C@@]2(OC)[C@@H]4N[C@@H]4CN32)cc1 ZINC000100971212 IC Annotated Mild COc1ccc(NC2=C(C)C(=O)C3=C(C2=O)[C@H](COC(N)=O)[C@]2(OC)[C@@H]4N[C@@H]4CN32)cc1 ZINC000100971215 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccn4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100973086 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\Cc4ccco4)C3=O)N1C[C@@H]1[C@H]2N1C ZINC000100998855 IC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\Cc4ccco4)C3=O)N1C[C@@H]1[C@H]2N1C ZINC000100998858 IC Annotated Mild CCN(CC)CC[n+]1c(SCC(=O)NCCN)[nH]c2c(C)nc(N(CC)CC)nc21 ZINC000101080031 IC Annotated Anodyne COC(=O)N1c2ccccc2[C@@]23CCN4CC[C@H](O)[C@@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43 ZINC000101131982 IC Annotated Anodyne Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)C(=O)[C@H]1C2 ZINC000101147108 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccc4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000101166690 IC Annotated Mild C#CNC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(OCCN(C)C)cc2)c(=O)n1CC ZINC000101204574 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCc4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101206682 IC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCc4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101206690 IC Annotated Mild C=CCOCCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(CCOCC=C)C(=O)[C@@H]2[C@H]31 ZINC000101268652 IC Annotated Mild C=CCn1c(=O)/c(=C\c2ccsc2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1 ZINC000101336627 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(O)c4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101336992 IC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(O)c4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101336997 IC Annotated Mild COc1cccc(NC2=C(C)C(=O)C3=C(C2=O)[C@H](COC(N)=O)[C@@]2(OC)[C@@H]4N[C@@H]4CN32)c1 ZINC000101343020 IC Annotated Mild COc1cccc(NC2=C(C)C(=O)C3=C(C2=O)[C@H](COC(N)=O)[C@]2(OC)[C@@H]4N[C@@H]4CN32)c1 ZINC000101343024 IC Annotated Mild C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N[C@@H]1CC[C@@H](O)CC1 ZINC000101360191 IC Annotated Anodyne CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@H]4[C@H](NS(C)(=O)=O)[C@H]4C3)c(F)c2)C(=O)O1 ZINC000101370617 IC Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4cccs4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101374071 IC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4cccs4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101374076 IC Annotated Mild CCOC(=O)CN1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)N2CCN(c4ccc(F)cc4)CC2)[C@@H]3C1=O ZINC000101411766 IC Annotated Anodyne CCN(CC)c1nc(C)c2[nH]c(SCC(=O)NCCCN)[n+](CCCN(C)C)c2n1 ZINC000101426376 IC Annotated Anodyne C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@]3(O)O[C@@H]2OC ZINC000101431714 IC Annotated Mild COC[C@@H]1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@]3(O)OC2 ZINC000101460261 IC Annotated Anodyne O=C(O)C[C@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@@H]4[C@H]1[C@@H]2C[C@@H]35 ZINC000101492094 IC Annotated Mild O=C(O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@@H]4[C@H]1[C@@H]2C[C@@H]35 ZINC000101492095 IC Annotated Mild CC(=O)NCC(=O)N1C[C@H]2[C@H](c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)[C@H]2C1 ZINC000101499870 IC Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(N)c4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101501893 IC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(N)c4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101501895 IC Annotated Mild CCN1CCC[C@@H]1C/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@H]3N[C@H]3[C@]1(OC)[C@H]2COC(N)=O ZINC000101521853 IC Annotated Mild CCN1CCC[C@H]1C/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@H]3N[C@H]3[C@]1(OC)[C@H]2COC(N)=O ZINC000101521862 IC Annotated Mild C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(CCC(=O)OCC)C(=O)[C@@H]3CC[C@@H]12 ZINC000101579490 IC Annotated Mild C=C(C(=O)OC)[C@@H]1[C@@H](OC(=O)C(=C)[C@@H](O)CO)C[C@@](C)(C(=C)O)[C@@H](C(=C)CO)[C@H]1O ZINC000101599127 IC Annotated Mild C=C(C(=O)OC)[C@@H]1[C@@H](OC(=O)C(=C)[C@@H](O)CO)C[C@@](C)(C(=C)O)[C@H](C(=C)CO)[C@H]1O ZINC000101599133 IC Annotated Mild CC(=O)O[C@@H]1[C@H]2[C@@](C)(O)CC[C@H](O)[C@]2(C)[C@H](O)CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@]21O ZINC000101640897 IC Annotated Anodyne COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000101672601 IC Annotated Anodyne COc1c(C)c(O)c2c(c1O)[C@@H](CO)N1[C@@H]3[C@H]2N2CCO[C@H]2[C@@H]2C[C@H]([C@H]1C#N)N(C)[C@H]32 ZINC000101686470 IC Annotated Mild C=C1[C@@H]2C[C@H](O)[C@H]3[C@@]45CCCC(C)(C)[C@H]4[C@H](OC(C)=O)[C@@](O)(O[C@@H]5OC)[C@@]3([C@@H]1O)[C@@H]2O ZINC000101913595 IC Annotated Mild COC[C@@H]1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@@H]2OC ZINC000101916628 IC Annotated Anodyne C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@@]45CCCC(C)(C)[C@H]4[C@H](O)[C@@](O)(O[C@@H]5OC)[C@@]3([C@@H]1O)[C@@H]2O ZINC000101929128 IC Annotated Mild CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@H]3O[C@]32CO)[C@@H]1C ZINC000101984013 IC Annotated Mild O=C(O)C[C@H]1OCC=C2CN3CC[C@@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@H]1[C@H]2C[C@@H]35 ZINC000102398195 IC Annotated Mild C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(CCC(=O)OCC)C(=O)[C@H]12 ZINC000102609367 IC Annotated Mild C=CCn1c(=O)/c(=C/c2ccsc2)s/c1=C(\C#N)C(=O)NCCN1CCOCC1 ZINC000102644050 IC Annotated Mild C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(CCC(=O)OCC)C(=O)[C@H]3CC[C@@H]12 ZINC000102681714 IC Annotated Mild C=CC[C@@H]1C=C[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(CC)C(=O)[C@H]4CC[C@@H]23)[C@@H](CO)O1 ZINC000102845595 IC Annotated Mild O=C(NC1=N[C@@H]2C=CC([N+](=O)[O-])=C[C@@H]2S1)C(=O)Nn1c(S)nc2ccccc2c1=O ZINC000102916677 IC Annotated Anodyne O=C(NC1=N[C@H]2C=CC([N+](=O)[O-])=C[C@@H]2S1)C(=O)Nn1c(S)nc2ccccc2c1=O ZINC000102916679 IC Annotated Anodyne O=C(NC1=N[C@@H]2C=CC([N+](=O)[O-])=C[C@H]2S1)C(=O)Nn1c(S)nc2ccccc2c1=O ZINC000102916682 IC Annotated Anodyne O=C(NC1=N[C@H]2C=CC([N+](=O)[O-])=C[C@H]2S1)C(=O)Nn1c(S)nc2ccccc2c1=O ZINC000102916685 IC Annotated Anodyne NC(=S)N/N=C1\C(=O)N(CCc2ccccc2)C(=O)[C@@H]1C(=O)NCCc1ccccc1 ZINC000102932308 IC Annotated Mild NC(=S)N/N=C1\C(=O)N(CCc2ccccc2)C(=O)[C@H]1C(=O)NCCc1ccccc1 ZINC000102932311 IC Annotated Mild C=CCOC(=O)N1[C@H]2C#C/C=C\C#C[C@]3(O)C(=O)C[C@H](C)[C@]24O[C@]43C2=CC(=O)C=C[C@]21OC ZINC000102949593 IC Annotated Mild COc1ccc(NC(=O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)/C2=N\NC(N)=O)cc1 ZINC000102979838 IC Annotated Reactive COc1ccc(NC(=O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)/C2=N\NC(N)=O)cc1 ZINC000102979840 IC Annotated Reactive CN1CCN(c2ccc3nc(C4=C(O)C(=O)[C@@H]5C(=C4O)N=C(CO)N5C)[nH]c3n2)CC1 ZINC000102980402 IC Annotated Mild CCOC(=O)[C@H]1C(=O)N=C2SC(S(N)(=O)=O)=NN2[C@H]1c1ccc(OC)c(OC)c1 ZINC000103130994 IC Annotated Anodyne CCOC(=O)[C@@H]1C(=O)N=C2SC(S(N)(=O)=O)=NN2[C@H]1c1ccc(OC)c(OC)c1 ZINC000103130996 IC Annotated Anodyne CCOC(=O)[C@H]1C(=O)N=C2SC(S(N)(=O)=O)=NN2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000103130998 IC Annotated Anodyne CCOC(=O)[C@@H]1C(=O)N=C2SC(S(N)(=O)=O)=NN2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000103131001 IC Annotated Anodyne CCOC(=O)[C@H]1C(=O)N=C2SC(S(N)(=O)=O)=NN2[C@H]1c1ccc(N(C)C)cc1 ZINC000103131006 IC Annotated Clean CCOC(=O)[C@@H]1C(=O)N=C2SC(S(N)(=O)=O)=NN2[C@H]1c1ccc(N(C)C)cc1 ZINC000103131007 IC Annotated Clean CCOC(=O)[C@H]1C(=O)N=C2SC(S(N)(=O)=O)=NN2[C@@H]1c1ccc(N(C)C)cc1 ZINC000103131009 IC Annotated Clean CCOC(=O)[C@@H]1C(=O)N=C2SC(S(N)(=O)=O)=NN2[C@@H]1c1ccc(N(C)C)cc1 ZINC000103131011 IC Annotated Clean CCC#CCOc1ccc(CCNC(=O)[C@H](CCC(=O)O)NS(C)(=O)=O)cc1OC ZINC000103176690 IC Annotated Mild N=C(NCCC[C@H](N)C(=O)Nc1cc(NC(=O)/C=C/c2ccco2)ccc1O)N[N+](=O)[O-] ZINC000103178665 IC Annotated Anodyne COc1nc(NC(=O)NS(=O)(=O)c2snc(C)c2COCCF)nc(OC)n1 ZINC000103192927 IC Annotated Anodyne COCCNC(=O)c1onc(CS(=O)(=O)c2ccccc2)c1C(=O)NCCOC ZINC000103209352 IC Annotated Anodyne COc1ccc2c(c1)N[C@@]1(C2=O)[C@H](C=C(C)C)N2C(=O)[C@@H]3CCCN3C(=O)[C@]2(O)[C@H]1O ZINC000103216967 IC Annotated Anodyne COc1ccc(/C=C/c2[nH]c(C(=O)NNC(N)=S)c(C)c2C(=O)NNC(N)=S)cc1 ZINC000103220364 IC Annotated Reactive Cc1c(C(=O)NNC(N)=S)[nH]c(/C=C/c2ccc(O)cc2)c1C(=O)NNC(N)=S ZINC000103223684 IC Annotated Reactive COc1cc2c(c(OC)c1OC)=c1cc3c(cc1=CC(C(=O)O)=C(C(=O)O)C=2)OCO3 ZINC000103228580 IC Annotated Anodyne O=C(NO)[C@H]1O[C@@H](c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)[C@@H](O)[C@H]1O ZINC000103233427 IC Annotated Mild CC1=CC2=C(CC3=C4C=C(C)OC=C4[C@H](O)[C@@](C)(O)C3=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 ZINC000103237810 IC Annotated Mild O=C(Nc1nc(N2CCOCC2)c2ncn(CCc3nnn[nH]3)c2n1)C1CCCCC1 ZINC000103246541 IC Annotated Anodyne N#Cc1ccccc1Cn1c(=O)c(C(=O)NCC(=O)O)c(O)n(Cc2ccccc2)c1=O ZINC000103264994 IC Annotated Mild CCOP(=O)(OCC)[C@H](O)CCn1cc(Cn2ccc(NC(C)=O)nc2=O)nn1 ZINC000103278362 IC Annotated Anodyne CCOP(=O)(OCC)[C@@H](O)CCn1cc(Cn2ccc(NC(C)=O)nc2=O)nn1 ZINC000103278365 IC Annotated Anodyne CCOP(=O)(CCn1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nn1)OCC ZINC000103281593 IC Annotated Anodyne CCOP(=O)(CCCn1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nn1)OCC ZINC000103281621 IC Annotated Anodyne CCOP(=O)(Cn1cc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)nn1)OCC ZINC000103281661 IC Annotated Anodyne CN[C@@H]1C(O)=CCOc2cc3c(c(O)c21)C(=O)c1c(cc(OC)c(O)c1C(O)O)C3=O ZINC000103524242 IC Annotated Clean in-vitro biogenic CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(C=O)C(C(=O)O)=C3C1 ZINC000103524639 IC Annotated Mild in-vitro biogenic CNCCNC(=N)N1C=C[C@H](CNC)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@H](O)C(C(=O)O)=C3C1 ZINC000103524861 IC Annotated Anodyne in-vitro biogenic Cn1c(N)c(C(=O)CSC2=NN/C(=C3\C=Nc4ccccc43)N2C2CC2)c(=O)[nH]c1=O ZINC000103727248 IC Annotated Anodyne O=N/C=C1/C=CC(C(=O)NCCCNCCCNC(=O)C2=CN/C(=C\N=O)C=C2)=CN1 ZINC000103754962 IC Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](O)C(C)=C1C(=O)[C@H]3O[C@]3(C)[C@@H]12 ZINC000103886381 IC Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](O)C(C)=C1C(=O)[C@H]3O[C@]3(C)[C@H]12 ZINC000103886386 IC Annotated Anodyne CCN1C(=O)[C@]2(O)CC[C@H](OC)[C@@]34C5=C[C@H]([C@@H](OC)CC(=O)[C@@H](C[C@@H]23)[C@H]14)[C@@H](OC)C5=O ZINC000103948508 IC Annotated Mild CCN1C(=O)[C@]2(O)CC[C@H](OC)[C@@]34C5=C[C@H]([C@@H](OC)CC(=O)[C@@H](C[C@@H]23)[C@H]14)[C@H](OC)C5=O ZINC000103948530 IC Annotated Mild CN(Cc1c(C(=O)NN/C=C2\C=CC=CC2=O)nnn1-c1nonc1N)C1CCCCC1 ZINC000104005775 IC Annotated Reactive CN(C(=O)CSc1nc2n(-c3ccccc3)[nH]cc-2c(=O)n1)[C@@H]1CCS(=O)(=O)C1 ZINC000104078092 IC Annotated Anodyne CN(C(=O)CSc1nc2n(-c3ccccc3)[nH]cc-2c(=O)n1)[C@H]1CCS(=O)(=O)C1 ZINC000104078099 IC Annotated Anodyne C/C(NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1)=C1/C=CC=CC1=O ZINC000104391670 IC Annotated Reactive C=CCN1C(=O)[C@H]2[C@H](C(=O)NC)[C@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 ZINC000104416114 IC Annotated Mild O=C(O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@H]4[C@H]1[C@H]2C[C@H]35 ZINC000111854561 IC Annotated Mild CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NC(=O)[C@H](O)CO)n[nH]c2-3)C(=O)O1 ZINC000011524602 IC Annotated Anodyne NCC[C@H](O)C(=O)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 ZINC000011524782 IC Annotated Anodyne NCC[C@@H](O)C(=O)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 ZINC000011524784 IC Annotated Anodyne CCOC(=O)CNC(=O)CSc1nc(-c2ccco2)nc2c1c(=O)n(C)c(=O)n2C ZINC000011758280 IC Annotated Anodyne COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCCN(C(C)=O)CC2)c(OC)c1 ZINC000011814367 IC Annotated Anodyne COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCCN(C(C)=O)CC2)c(OC)c1 ZINC000011814369 IC Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N3CC[C@@](O)(CO)C3)c2c1=O ZINC000115622542 IC Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N3CC[C@](O)(CO)C3)c2c1=O ZINC000115622544 IC Annotated Anodyne COCC(=O)NCCNc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12 ZINC000115624174 IC Annotated Anodyne C[C@@H](CNc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12)NS(C)(=O)=O ZINC000115624398 IC Annotated Anodyne COCCNc1nc(-c2ccc3c(c2)S(=O)(=O)CC(=O)N3C)cc2ncn(C)c(=O)c12 ZINC000115625006 IC Annotated Anodyne CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4C[C@H](O)[C@@H](O)C4)n3)cc2)CC1 ZINC000115626330 IC Annotated Anodyne CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)N2CCN(c4ccc(F)cc4)CC2)[C@@H]3C1=O ZINC000012469480 IC Annotated Anodyne C=CCn1c(=O)/c(=C\c2ccsc2)s/c1=C(\C#N)C(=O)NCCN1CCOCC1 ZINC000012624290 IC Annotated Mild N#Cc1ccc(CN2CCN(C(=O)Cn3nc(C(N)=O)c4ccccc4c3=O)CC2)cc1 ZINC000012677604 IC Annotated Mild CN(CC(=O)NNC(=O)CNC(=O)c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000012882781 IC Annotated Reactive O=C1C=C/C(=C\NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C(O)=C1O ZINC000013122352 IC Annotated Mild Nc1nonc1-n1nnc(C(=O)NNC=C2C=CC(=O)C=C2)c1COc1ccc(F)cc1 ZINC000013122538 IC Annotated Reactive O=C1C=CC(=NC2=c3ccccc3=C(c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)NN2)C=C1 ZINC000013122598 IC Annotated Mild CCOC(=O)/C=c1\s/c(=C/c2ccc(C#N)cc2)c(=O)n1CC(=O)NCc1ccco1 ZINC000013135764 IC Annotated Mild COCCCn1c(=O)/c(=C\c2ccc(OC(F)F)c(OC)c2)s/c1=C(\C#N)C(N)=O ZINC000013140193 IC Annotated Mild C=C1C(=O)O[C@@H]2[C@H]3[C@@H](C=O)CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)/C(=C/COC(C)=O)CO)[C@@H]12 ZINC000013337795 IC Annotated Mild CC(=O)Oc1cc(C=O)cc2c1[C@@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@@H]2[C@H]1N2C(C)=O ZINC000013368079 IC Annotated Anodyne in-vitro COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@H]1C[C@](O)([C@@H]2CN2)CC(=O)[C@]31O ZINC000013375236 IC Annotated Anodyne COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@H]1C[C@](O)([C@@H]2CN2)CC(=O)[C@@]31O ZINC000013375237 IC Annotated Anodyne O=C(O)[C@H](CSSC[C@H](NC1=[N+]([O-])CCCC1)C(=O)O)NC1=[N+]([O-])CCCC1 ZINC000013386841 IC Annotated Reactive NC1=N[C@H]2c3c([nH]c(Br)c3Br)C(=O)N3C[C@H](Cl)[C@H](O)[C@]23N1 ZINC000013450512 IC Annotated Reactive C=C(C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1 ZINC000013478611 IC Annotated Mild C=C(C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1 ZINC000013478613 IC Annotated Mild C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1 ZINC000013478651 IC Annotated Anodyne C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1 ZINC000013478653 IC Annotated Anodyne Cc1cccnc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000013521527 IC Annotated Anodyne CNc1nc(C)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12 ZINC000013528982 IC Annotated Anodyne CCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(N4C(=O)C=C(C=O)C4=O)cc3n2n1 ZINC000013532603 IC Annotated Reactive CN(C)CCc1c(C(=O)NCC(N)=O)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12 ZINC000013557195 IC Annotated Anodyne O=S(=O)(O)OC[C@H]1OCC[C@@H](OCCCOc2ccccc2)[C@@H]1OS(=O)(=O)O ZINC000013559910 IC Annotated Anodyne CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@H](OS(=O)(=O)O)C(=O)NO ZINC000013587641 IC Annotated Anodyne CC1=C(C(=O)c2ccccc2)N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)[C@@H]1Sc1nnnn1C ZINC000013601896 IC Annotated Reactive CO[C@@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)[C@@]1(C)I ZINC000013604108 IC Annotated Clean C[C@H](N)C(=O)N[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 ZINC000013650522 IC Annotated Anodyne C[C@H](N)C(=O)N[C@@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 ZINC000013650523 IC Annotated Anodyne Cc1c(Sc2ccccc2)n(COCCNC(=O)CCP(=O)(O)O)c(=O)[nH]c1=O ZINC000013652193 IC Annotated Anodyne O=C(NCCNCCO)c1ccc(NCCNCCO)c2c(O)c3ccccc3nc12 ZINC000013652292 IC Annotated Bother COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(C)=O)C3=N1 ZINC000013656309 IC Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(C)=O)C3=N1 ZINC000013656334 IC Annotated Anodyne C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)NC2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000013656343 IC Annotated Mild CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)NC2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000013656360 IC Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)NC3=N1 ZINC000013656372 IC Annotated Clean C[C@@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)c2cccnc2)C1=O ZINC000013756004 IC Annotated Anodyne C[C@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)c2cccnc2)C1=O ZINC000013756005 IC Annotated Anodyne N=C(N)c1ccc(C2=NO[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)N3CCSCC3)C2)cc1 ZINC000013763238 IC Annotated Anodyne N=C(N)c1ccc(C2=NO[C@H](CC(=O)N[C@@H](CC(=O)O)C(=O)N3CCSCC3)C2)cc1 ZINC000013763241 IC Annotated Anodyne CC(C)COC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O ZINC000013763361 IC Annotated Anodyne CC(C)COC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O ZINC000013763364 IC Annotated Anodyne C=CCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O ZINC000013763365 IC Annotated Mild N=C(N)c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NC(=O)OCCC3CC3)C(=O)O)C2)cc1 ZINC000013763373 IC Annotated Anodyne N=C(N)c1ccc(C2=NO[C@H](CC(=O)NC[C@H](NC(=O)OCCC3CC3)C(=O)O)C2)cc1 ZINC000013763376 IC Annotated Anodyne CCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O ZINC000013763390 IC Annotated Anodyne CCCCOC(=O)N[C@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O ZINC000013763392 IC Annotated Anodyne CCCCOC(=O)N[C@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O ZINC000013763394 IC Annotated Anodyne CCCCS(=O)(=O)N[C@@H](CNC(=O)C[C@@H]1CC(CCC2CCNCC2)=NO1)C(=O)O ZINC000013763433 IC Annotated Anodyne CCCCS(=O)(=O)N[C@@H](CNC(=O)C[C@H]1CC(CCC2CCNCC2)=NO1)C(=O)O ZINC000013763437 IC Annotated Anodyne CCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(NC(=N)N)cc2)=NO1)C(=O)O ZINC000013763464 IC Annotated Anodyne CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1 ZINC000013779510 IC Annotated Anodyne OCC12C3NC4C(CO)(C5NC1C3(CO)C(c1ccccc1)C45CO)C2c1ccccc1 ZINC000013802245 IC Annotated Anodyne COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)C2(C)C)[C@H](C)n2c(=O)n(C)c(=O)n2[C@@H]3C1 ZINC000013829286 IC Annotated Mild CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 ZINC000013830242 IC Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 ZINC000013830244 IC Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 ZINC000013830246 IC Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 ZINC000013830248 IC Annotated Anodyne CN(C)/[N+]([O-])=N/Oc1cc(O/[N+]([O-])=N/N2CCC[C@@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013831440 IC Annotated Clean CN(C)/[N+]([O-])=N/Oc1cc(O/[N+]([O-])=N/N2CCC[C@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013831441 IC Annotated Clean CO[C@@H]1[C@H](OC(=O)NC(=O)c2ccccc2)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@]1(C)CO1 ZINC000013908172 IC Annotated Anodyne CC(C)(C)OC(=O)NCC(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000013911380 IC Annotated Anodyne C[C@@]12CCC[C@]3(C)C4=CC(=O)O[C@H]([C@@](C)(O)CS(C)(=O)=O)[C@]45O[C@@H]5[C@@H](OC1=O)[C@@H]23 ZINC000135820299 IC Annotated Anodyne C=CCOC(=O)N1[C@H]2C#C/C=C/C#C[C@]3(O)C(=O)C[C@H](C)[C@]24O[C@]43C2=CC(=O)C=C[C@@]21OC ZINC000136598082 IC Annotated Mild C=CCOC(=O)N1[C@H]2C#C/C=C/C#C[C@]3(O)C(=O)C[C@H](C)[C@]24O[C@]43C2=CC(=O)C=C[C@]21OC ZINC000136598139 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C4=C(Nc5ccccc5SC4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000136667323 IC Annotated Mild CC(C)C(=O)O[C@@H]1c2c(c3c(n2C#N)C(=O)c2c(O)cccc2C3=O)[C@H](O)[C@@H](O)[C@]1(C)O ZINC000137094492 IC Annotated Clean COc1cccc2c1N1C(=O)C[C@@H]3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@]5(O)[C@@H]3[C@H]14 ZINC000137436201 IC Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)[C@H](C)CC)[C@H](OC(=O)[C@@H](C)CC)[C@@H]1O ZINC000137593424 IC Annotated Anodyne biogenic C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)[C@@H](C)CC)[C@H](OC(=O)[C@@H](C)CC)[C@@H]1O ZINC000137593484 IC Annotated Anodyne biogenic C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)[C@H](C)CC)[C@H](OC(=O)[C@H](C)CC)[C@@H]1O ZINC000137593569 IC Annotated Anodyne COc1cc([C@H]2[C@@]3(O)C[C@H]4C[C@]2(O)[C@](O)(C(=O)O4)[C@@H]3C(=O)c2ccccc2)oc(=O)c1 ZINC000137952805 IC Annotated Anodyne CC(=O)O[C@@H]1C[C@@H](C)O[C@]2(O[C@@H]3CC(=O)O[C@@H]3C3=C2C(=O)c2c(O)cccc2C3=O)[C@H]1O ZINC000137988046 IC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4ccco4)C3=O)N1C[C@@H]1[C@H]2N1C ZINC000138350851 IC Annotated Mild CC(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(=O)[C@@](C)(O)C(C)=O)[C@H]21 ZINC000138780194 IC Annotated Mild COP(=O)(N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC ZINC000138816023 IC Annotated Anodyne COP(=O)(N[C@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC ZINC000138816138 IC Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@]3(C)[C@H]1C[C@@]14C2=CO[C@@H](OC(=O)CC(C)(C)O)[C@@H]1C[C@@H](O)[C@H]43 ZINC000138909028 IC Annotated Anodyne CC(=O)O[C@@H]1CO[C@@H](Oc2cc(O)cc(O)c2C(=O)c2cc(O)cc(O)c2)[C@H](O)[C@H]1O ZINC000138966143 IC Annotated Anodyne COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1S(N)(=O)=O ZINC000139232197 IC Annotated Anodyne C[C@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@H](CC(=O)O)c2cccnc2)C1=O ZINC000139306891 IC Annotated Anodyne C[C@@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@H](CC(=O)O)c2cccnc2)C1=O ZINC000139307010 IC Annotated Anodyne C[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O/C(=C\c2ccc(O)c(O)c2)C3=O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000139375563 IC Annotated Mild C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O/C(=C\c2ccc(O)c(O)c2)C3=O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000139375682 IC Annotated Mild CC(C)NC[C@@H](COc1cccc2ccccc12)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000139730741 IC Annotated Anodyne NC(N)=Nc1ccc(F)c(N2C[C@@H](C(=O)N[C@H](CC(=O)O)c3cccnc3)CC2=O)c1 ZINC000139792203 IC Annotated Mild Cn1c(=O)c2nc(C(=O)NCCCCCNC(=O)c3ccc(O)cc3)cnc2n(C)c1=O ZINC000014443683 IC Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)cs4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000140417158 IC Annotated Mild COC(=O)[C@H]1C[C@H](O)[C@]2(O)C(=O)[C@]3(C[C@H](OC(=O)c4ccccc4)[C@H](C)CO3)O[C@@H]2C1 ZINC000140707708 IC Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4ccco4)C3=O)N1C[C@@H]1[C@H]2N1C ZINC000141125776 IC Annotated Mild C[C@@H]1O[C@H](C)CN2c3c(cc4c(N(C)C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000141958124 IC Annotated Anodyne COC[C@@H]1O[C@H](C)CN2c3c(cc4c(C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142211377 IC Annotated Anodyne COC[C@@H]1CN2c3c(cc4c(C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 ZINC000142454726 IC Annotated Anodyne CC(=O)Nc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000142460814 IC Annotated Anodyne CNC(=O)c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000142463304 IC Annotated Anodyne COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)NCCO)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@H]21 ZINC000142630604 IC Annotated Anodyne COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)NCCO)[C@H](C)[C@@H]3C(=O)[C@H](O)[C@H]21 ZINC000142661125 IC Annotated Anodyne Cc1ncnc(N2CCOCC2)c1C#Cc1cncc(NS(=O)(=O)c2cnn(C)c2)c1 ZINC000143846010 IC Annotated Mild CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cnoc3)ccc2s1 ZINC000144145006 IC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cnoc3)ccc2s1 ZINC000144145193 IC Annotated Anodyne Nc1ncnc2c1nc(NCc1ccc(-c3cccnc3)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000144518800 IC Annotated Anodyne Nc1ncnc2c1nc(NCc1ccc(-c3ccncc3)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000144522678 IC Annotated Anodyne CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1c2ccc(O)cc2O[C@@H]1Cc1ccc(O)cc1 ZINC000014613173 IC Annotated Anodyne CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1c2ccc(O)cc2O[C@@H]1Cc1ccc(O)cc1 ZINC000014613174 IC Annotated Anodyne CC(C)[C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23 ZINC000014637542 IC Annotated Anodyne CC(=O)NC1CCC(=C[C@H](NC(=O)[C@H](/C=C2/C=C[C@H](N)CC2)NC(C)=O)C(=O)O)CC1 ZINC000014685052 IC Annotated Anodyne CC(=O)N[C@@H](/C=C1/C=C[C@H](N)CC1)C(=O)N[C@@H](/C=C1/C=C[C@H](NC(C)=O)CC1)C(=O)O ZINC000014685057 IC Annotated Anodyne CN[C@H]1C=C/C(=C/[C@H](NC(C)=O)C(=O)N[C@@H](/C=C2/C=C[C@H](NC(C)=O)CC2)C(=O)O)CC1 ZINC000014685061 IC Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23COC(=O)C2=CC[C@@H]2[C@@H]3[C@@](C)(CC(=O)[C@]23C(=O)O[C@H]2O[C@H]23)[C@@]1(C)O ZINC000014690147 IC Annotated Anodyne CC(=O)OC[C@@]12C[C@@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2 ZINC000014692940 IC Annotated Anodyne in-man biogenic CC(=O)OC[C@]12C[C@@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2 ZINC000014692942 IC Annotated Anodyne in-man biogenic CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2 ZINC000014692944 IC Annotated Anodyne in-man biogenic CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2 ZINC000014692946 IC Annotated Anodyne in-man biogenic C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)NCCCNC(=O)c1cccc(O)c1O ZINC000014696613 IC Annotated Clean CC[C@@H]1C(=O)O[C@@H]2CC[N+]3(C)CC=C(COC(=O)[C@](C)(O)[C@H](C)[C@H]1OC(C)=O)[C@]23O ZINC000014719153 IC Annotated Bother C[C@@H]1O[C@@H](Oc2ccc3c(c2O)O[C@H](c2ccc(O)c(O)c2)CC3=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014728383 IC Annotated Clean COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@@H]1C[C@@](O)([C@@H]2CN2)CC(=O)[C@]31O ZINC000014858593 IC Annotated Anodyne COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@H]1C[C@@](O)([C@@H]2CN2)CC(=O)[C@]31O ZINC000014858594 IC Annotated Anodyne CN1CCN(S(=O)(=O)c2ccc(-n3nc(C(N)=O)c4ccc5[nH]ncc5c43)cc2)CC1 ZINC000014945785 IC Annotated Anodyne COC(=O)CN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O ZINC000014947201 IC Annotated Anodyne COC(=O)CCN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O ZINC000014947205 IC Annotated Anodyne C#CCNCC1=Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)N1c1cccc(O)c1 ZINC000014948035 IC Annotated Mild CN1CCC(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)(C(=O)O)CC1 ZINC000014960808 IC Annotated Mild CN(c1cc2cc(c1)C(=O)N[C@@H](CO)Cc1cccc(c1)OCCNC2=O)S(C)(=O)=O ZINC000014961959 IC Annotated Anodyne NC1=N[C@H]2c3c([nH]c(Br)c3Br)C(=O)N3C[C@H](Cl)[C@H](O)[C@@]23N1 ZINC000014966332 IC Annotated Reactive C[C@H]1CCC[C@@H](O)[C@]2(O)C(=O)C[C@H](O)[C@@H]3OC(/C=C/C=C/C=C/C(=O)O)=C(C(=O)O1)[C@@H]32 ZINC000014966876 IC Annotated Anodyne O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3cc(N(CCO)CCO)cs3)[nH]c12 ZINC000145314757 IC Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)([C@@H](C)OC)C(C)(C)O)[C@H]12 ZINC000145374366 IC Annotated Bother Cn1cnnc1-c1cc(F)ccc1CNC(=O)c1nc([C@@H]2CCOC2)n(C)c(=O)c1O ZINC000148050172 IC Annotated Anodyne Cn1cnnc1-c1cc(F)ccc1CNC(=O)c1nc([C@H]2CCOC2)n(C)c(=O)c1O ZINC000148050380 IC Annotated Anodyne CN1CCN(c2cc(F)ccc2CNC(=O)c2nc([C@@H]3CCOC3)n(C)c(=O)c2O)C1=O ZINC000148511564 IC Annotated Anodyne CN1CCN(c2cc(F)ccc2CNC(=O)c2nc([C@H]3CCOC3)n(C)c(=O)c2O)C1=O ZINC000148511764 IC Annotated Anodyne CN(C)C(=O)Cn1c(=O)c(C(=O)NCCO)c(O)c2ncc(Cc3ccc(F)cc3)cc21 ZINC000149087786 IC Annotated Anodyne Cn1c([C@@H]2CCOC2)nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c1=O ZINC000149152887 IC Annotated Anodyne Cn1c([C@H]2CCOC2)nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c1=O ZINC000149153094 IC Annotated Anodyne Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c1=O ZINC000149236732 IC Annotated Anodyne CCc1ncnc(N2CCN(CCCS(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1 ZINC000149264895 IC Annotated Mild Cn1ncnc1-c1cc(F)ccc1CNC(=O)c1nc([C@@H]2CCOC2)n(C)c(=O)c1O ZINC000149765103 IC Annotated Anodyne Cn1ncnc1-c1cc(F)ccc1CNC(=O)c1nc([C@H]2CCOC2)n(C)c(=O)c1O ZINC000149765306 IC Annotated Anodyne COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(N)=O)c1=O ZINC000149967735 IC Annotated Anodyne CC(=O)Oc1cc(C=O)cc2c1[C@@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@@H]1N2C(C)=O ZINC000001536933 IC Annotated Anodyne in-vitro O=C(O)COc1ccc(C(=O)CNC(=O)c2cc3c(s2)CCNC3)cc1OCC(=O)O ZINC000001543059 IC Annotated Anodyne O=C(c1ccc(-c2ccc(C(=O)[C@@H](O)S(=O)(=O)O)cc2)cc1)[C@@H](O)S(=O)(=O)O ZINC000001614319 IC Annotated Anodyne O=C(c1ccc(-c2ccc(C(=O)[C@H](O)S(=O)(=O)O)cc2)cc1)[C@@H](O)S(=O)(=O)O ZINC000001614321 IC Annotated Anodyne O=C(c1ccc(-c2ccc(C(=O)[C@H](O)S(=O)(=O)O)cc2)cc1)[C@H](O)S(=O)(=O)O ZINC000001614322 IC Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](n2c(=O)[nH]c(=O)c3sccc32)[C@@H](Br)[C@H]1OC(C)=O ZINC000001645968 IC Annotated Anodyne COC(=O)c1sc2c(=O)c(C(=O)OC)c(C(=O)OC)sc2c(=O)c1C(=O)OC ZINC000001651659 IC Annotated Anodyne CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)Cl)[C@H]12)[C@@H](C)O ZINC000015149293 IC Annotated Reactive C[C@@H](O)[C@@H]1NC(=O)[C@@H](N)Cc2ccc(O)c(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC1=O ZINC000015211209 IC Annotated Anodyne COC1=C(CO)C(=O)c2c(cc(OC)c(CSC[C@@H](NC(C)=O)C(=O)O)c2O)C1=O ZINC000015215947 IC Annotated Mild O=c1c(O)c(-c2ccc(O)cc2)oc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)ccc12 ZINC000015259547 IC Annotated Anodyne O=c1c(O)c(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)ccc12 ZINC000015259550 IC Annotated Anodyne Cc1ncc(Nc2cncnc2)c(C(=O)Nc2cn(C)nc2C(=O)NCC(C)(C)O)n1 ZINC000150143265 IC Annotated Anodyne CNC(=O)Cn1c(=O)c(C(=O)NCCOC)c(O)c2ncc(Cc3ccc(F)cc3)cc21 ZINC000150296010 IC Annotated Anodyne CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NCCOC)c1=O ZINC000150314087 IC Annotated Anodyne CCN(CC)C1=CC(=O)/C(=C/NNC(=O)c2nnn(-c3nonc3N)c2C(C)C)C=C1 ZINC000015837299 IC Annotated Reactive COC1=C/C(=C/NNC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)C=CC1=O ZINC000015879017 IC Annotated Reactive CC1CCN(Cc2c(C(=O)NN/C=C3\C=CC=CC3=O)nnn2-c2nonc2N)CC1 ZINC000015880017 IC Annotated Reactive CCN(CC)C1=CC(=O)/C(=C/NNC(=O)CNC(=O)[C@@H]2COc3ccccc3O2)C=C1 ZINC000015880043 IC Annotated Reactive CCN(CC)C1=CC(=O)/C(=C/NNC(=O)CNC(=O)[C@H]2COc3ccccc3O2)C=C1 ZINC000015880044 IC Annotated Reactive Nc1nonc1-n1nnc(C(=O)NNC=C2C=CC(=O)C=C2)c1CN1CCCCCC1 ZINC000015880084 IC Annotated Reactive CN(Cc1c(C(=O)NNC=C2C=CC(=O)C=C2)nnn1-c1nonc1N)c1ccccc1 ZINC000015884911 IC Annotated Reactive CN(Cc1c(C(=O)NNC=C2C=CC(=O)C=C2)nnn1-c1nonc1N)C1CCCCC1 ZINC000015884988 IC Annotated Reactive C[C@H]1C[C@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCN3CCOCC3)C2)C1 ZINC000015895379 IC Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N1C(=O)CN(CCOC)C(=O)[C@@]21C ZINC000015941139 IC Annotated Anodyne COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)o1)N1C(=O)CN(CC3CC3)C(=O)[C@@]21C ZINC000015941172 IC Annotated Anodyne CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@@H]1C ZINC000015951954 IC Annotated Anodyne CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1C ZINC000015951956 IC Annotated Anodyne COC1=C/C(=C/c2c(N)n3nc(CC(=O)N4CCOCC4)sc3nc2=O)C=CC1=O ZINC000015952066 IC Annotated Mild Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccccc2Cl)c1CN1CCOCC1 ZINC000015979255 IC Annotated Reactive N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1 ZINC000016051594 IC Annotated Anodyne in-vivo NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)Nc1ccc(N(CCCl)CCCl)cc1 ZINC000163973022 IC Annotated Reactive COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@H]1[C@H]2C[C@H]35 ZINC000016924633 IC Annotated Mild O=c1c2ccccc2nc(-c2ccccc2Cl)n1NC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000016953315 IC Annotated Anodyne O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCCC(=O)ON1C(=O)CCC1=O ZINC000165196538 IC Annotated Mild O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCCC(=O)ON1C(=O)CCC1=O ZINC000165196787 IC Annotated Mild COCc1c(CCC(=O)NCCN2CCOCC2)c(=O)oc2c(C=O)c(O)c(OC)cc12 ZINC000167719463 IC Annotated Anodyne O=C(O)C[C@@H]1OCC=C2CN3CC[C@@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@@H]4[C@@H]1[C@@H]2C[C@@H]35 ZINC000169294713 IC Annotated Mild O=C(O)C[C@H]1OCC=C2CN3CC[C@@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@@H]4[C@@H]1[C@@H]2C[C@@H]35 ZINC000169294714 IC Annotated Mild CCOC(=O)CN1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)N2CCN(c4ccc(F)cc4)CC2)[C@@H]3C1=O ZINC000169295632 IC Annotated Anodyne COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@@H]1C[C@@](O)([C@@H]2CN2)CC(=O)[C@@]31O ZINC000169296235 IC Annotated Anodyne COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@H]1C[C@@](O)([C@@H]2CN2)CC(=O)[C@@]31O ZINC000169296236 IC Annotated Anodyne C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 ZINC000169299894 IC Annotated Mild C=CCN1C(=O)[C@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 ZINC000169299897 IC Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1c1c(O)c(C)c(N=C3C=CC(=O)C=C3)c(O)c1[C@@H]2COC(N)=O ZINC000169307338 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(N=C4C=CC(=O)C=C4)c(C)c(O)c3N1C[C@@H]1N[C@H]12 ZINC000169307341 IC Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1c1c(O)c(C)c(N=C3C=CC(=O)C=C3)c(O)c1[C@@H]2COC(N)=O ZINC000169307343 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4ccco4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169309385 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4ccco4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169309387 IC Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)/C(=N/CCc3ccco3)C(C)=C1O)[C@@H]2COC(N)=O ZINC000169309388 IC Annotated Mild CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)/C(=C(\C)NCCCN1CCOCC1)C2=O ZINC000169310569 IC Annotated Mild CNC(=O)OCc1c2c(n3c1[C@H](NC(C)=O)[C@H](OC(C)=O)C3)C(=O)C(C)=C(OC)C2=O ZINC000169318405 IC Annotated Mild CCN(CC)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1[C@@H]2[C@@H]2C=C[C@@H]1[C@H]1C(=O)N(CN(CC)CC)C(=O)[C@@H]21 ZINC000169318513 IC Annotated Anodyne CCN(CC)CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4[C@H]3[C@@H]3C(=O)N(CN(CC)CC)C(=O)[C@@H]34)[C@H]2C1=O ZINC000169318514 IC Annotated Anodyne CCN(CC)CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]4[C@@H]5C(=O)N(CN(CC)CC)C(=O)[C@@H]5[C@@H]34)[C@H]2C1=O ZINC000169318516 IC Annotated Anodyne CCN(CC)CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4[C@H]3[C@H]3C(=O)N(CN(CC)CC)C(=O)[C@H]43)[C@H]2C1=O ZINC000169318518 IC Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5[nH]ccc5c4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169322673 IC Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(Nc3ccc4[nH]ccc4c3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169322674 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5[nH]ccc5c4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169322677 IC Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(Nc3ccc4[nH]ccc4c3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169322680 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)cs4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169322771 IC Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(Nc3nc(C)cs3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169322772 IC Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(Nc3ccc(F)cc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169322921 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(F)cc4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169322924 IC Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(Nc3ccc(F)cc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169322925 IC Annotated Mild CCOC(=O)[C@@]1(C)C(=O)c2cc(N)c(N3CCN(C)CC3)cc2N(C2CC2)S1(=O)=O ZINC000169323864 IC Annotated Anodyne CCOC(=O)[C@]1(C)C(=O)c2cc(N)c(N3CCN(C)CC3)cc2N(C2CC2)S1(=O)=O ZINC000169323865 IC Annotated Anodyne Cc1ccc2c(c1)[C@]1(C)CC/C(=N\NC(N)=O)[C@H](NC(=O)CCN3CCN(C)CC3)[C@@H]1O2 ZINC000169323931 IC Annotated Reactive CN(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C[C@@H](O)Cn1c(=O)c2ccccc2n(C)c1=O ZINC000169325199 IC Annotated Bother CN(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C[C@H](O)Cn1c(=O)c2ccccc2n(C)c1=O ZINC000169325201 IC Annotated Bother CN(CC(=O)Nc1ccccc1[N+](=O)[O-])C[C@@H](O)Cn1c(=O)c2ccccc2n(C)c1=O ZINC000169325877 IC Annotated Bother CN(CC(=O)Nc1ccccc1[N+](=O)[O-])C[C@H](O)Cn1c(=O)c2ccccc2n(C)c1=O ZINC000169325878 IC Annotated Bother CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)C[C@@H](O)Cn1c(=O)c2ccccc2n(C)c1=O ZINC000169328051 IC Annotated Bother CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)C[C@H](O)Cn1c(=O)c2ccccc2n(C)c1=O ZINC000169328052 IC Annotated Bother CN(CC(=O)Nc1ccc(CC#N)cc1)C[C@@H](O)Cn1c(=O)c2ccccc2n(C)c1=O ZINC000169330670 IC Annotated Mild CN(CC(=O)Nc1ccc(CC#N)cc1)C[C@H](O)Cn1c(=O)c2ccccc2n(C)c1=O ZINC000169330671 IC Annotated Mild CCOCCC(=O)OC[C@H]1O[C@@H]2[C@H](Oc3nc(=N)ccn32)[C@@H]1OC(=O)CCOCC ZINC000169332025 IC Annotated Anodyne CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCc3cccs3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169334533 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4cccs4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169334536 IC Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCc3cccs3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169334538 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccn4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169337670 IC Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCc3ccccn3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169337672 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccn4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169337673 IC Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCc3ccccn3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169337675 IC Annotated Mild C[C@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C/C[C@@H](CC(=O)NCCO)C(=O)N1 ZINC000169338017 IC Annotated Anodyne COc1ccc2c(c1)c(S(N)(=O)=O)c(-c1ccccc1)n2C1=NNC(=S)N[C@@H]1N ZINC000169346657 IC Annotated Anodyne COc1ccc2c(c1)c(S(N)(=O)=O)c(-c1ccccc1)n2C1=NNC(=S)N[C@H]1N ZINC000169346659 IC Annotated Anodyne C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@@H](O[C@@]3(C)O)[C@]2(C)C(=O)C[C@H](SC[C@H](N)C(=O)O)[C@@H]12 ZINC000169347872 IC Annotated Anodyne C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@@H](O[C@]3(C)O)[C@]2(C)C(=O)C[C@H](SC[C@H](N)C(=O)O)[C@@H]12 ZINC000169347873 IC Annotated Anodyne C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@@H](O[C@@]3(C)O)[C@]2(C)C(=O)C[C@@H](SC[C@H](N)C(=O)O)[C@@H]12 ZINC000169347875 IC Annotated Anodyne C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@@H](O[C@]3(C)O)[C@]2(C)C(=O)C[C@@H](SC[C@H](N)C(=O)O)[C@@H]12 ZINC000169347877 IC Annotated Anodyne COC(=O)[C@H](CO)Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12 ZINC000169352023 IC Annotated Anodyne COC(=O)[C@@H](CO)Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12 ZINC000169352025 IC Annotated Anodyne C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C/C[C@@H](CC(=O)NCCO)C(=O)N1 ZINC000169353628 IC Annotated Anodyne C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C/C[C@@H](CC(=O)NCCO)C(=O)N1 ZINC000169355199 IC Annotated Anodyne C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C/C[C@H](CC(=O)NCCO)C(=O)N1 ZINC000169355965 IC Annotated Anodyne C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C/C[C@H](CC(=O)NCCO)C(=O)N1 ZINC000169357231 IC Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169366012 IC Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCc3ccccc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169366013 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccc4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169366014 IC Annotated Mild CSC1=C(SC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@H](C#N)N3[C@H]2CO)N4C)C1=O ZINC000169368376 IC Annotated Mild C[C@@H](O)C(=O)O[C@@H]1[C@@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000169373163 IC Annotated Anodyne C[C@H](O)C(=O)O[C@@H]1[C@@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000169373164 IC Annotated Anodyne C[C@@H](O)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000169373165 IC Annotated Anodyne C[C@H](O)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000169373166 IC Annotated Anodyne C[C@@H]1C(=O)N2c3ccccc3[C@]3(O)C[C@@H]4C(=O)N[C@@H](c5nc6ccccc6c(=O)n54)N1[C@@H]23 ZINC000169396555 IC Annotated Anodyne C[C@H]1C(=O)N2c3ccccc3[C@]3(O)C[C@@H]4C(=O)N[C@@H](c5nc6ccccc6c(=O)n54)N1[C@@H]23 ZINC000169396563 IC Annotated Anodyne O=C1N[C@H]2c3nc4ccccc4c(=O)n3[C@@H]1C[C@@]1(O)c3ccccc3N3C(=O)C4(CC4)N2[C@@H]31 ZINC000169396578 IC Annotated Anodyne C=C1C(=O)O[C@H]2[C@H](O)[C@@]3(C)O[C@H]3[C@@H](O)C[C@H](C)[C@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@H]12 ZINC000169640621 IC Annotated Mild O=C1C=C2[C@H]3[C@H](ON4[C@@H]3CC[C@@H]4[C@]34C[C@H](O)C=CC3=CC(=O)O4)[C@@H]3C[C@@]2(O1)[C@H]1CCCN31 ZINC000169652691 IC Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)C[C@H]1C(=O)O[C@@H]3C=C(C)[C@H]2[C@@H]31 ZINC000169658490 IC Annotated Mild C=C(CO)C(=O)O[C@@H]1C2=C(C)[C@H]3C[C@@]4(CO)C(=O)O[C@H]5CC[C@H](C)[C@]1(C)[C@@]5(O)C[C@@]24O3 ZINC000169668298 IC Annotated Mild CCC(=O)O[C@@H]1[C@@H](O)[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2C[C@H](O)C(C)(C)[C@]21O)[C@H]3O ZINC000169675585 IC Annotated Anodyne CN1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@@H]2CCC[C@@H]21 ZINC000169686380 IC Annotated Anodyne CN1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@H]2CCC[C@@H]21 ZINC000169686381 IC Annotated Anodyne C=c1c(C(=O)OC)c(O)/c(=C\c2ccc(CNC(=O)C(=O)OCC)o2)n1-c1ccccc1 ZINC000169688820 IC Annotated Anodyne C=c1c(C(=O)OC)c(O)/c(=C/c2ccc(CNC(=O)C(=O)OCC)o2)n1-c1ccccc1 ZINC000169688821 IC Annotated Anodyne O=C(O)C[C@@H]1OCC=C2CN3CC[C@@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@H]1[C@H]2C[C@@H]35 ZINC000169690118 IC Annotated Mild C=CCOCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1[C@H]3C=C[C@@H]([C@H]4C(=O)N(CCOCC=C)C(=O)[C@H]34)[C@@H]21 ZINC000169692250 IC Annotated Mild C=CCOCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1[C@H]3C=C[C@@H]([C@H]4C(=O)N(CCOCC=C)C(=O)[C@H]34)[C@@H]21 ZINC000169692251 IC Annotated Mild CN(C)S(=O)(=O)c1ccc2c(c1)[C@@H](C1=Nc3ccccc3[C@@]1(O)[C@@H](O)CO)C(=O)N2 ZINC000169692435 IC Annotated Anodyne CN(C)S(=O)(=O)c1ccc2c(c1)[C@H](C1=Nc3ccccc3[C@@]1(O)[C@@H](O)CO)C(=O)N2 ZINC000169692436 IC Annotated Anodyne CN(C)S(=O)(=O)c1ccc2c(c1)[C@@H](C1=Nc3ccccc3[C@]1(O)[C@@H](O)CO)C(=O)N2 ZINC000169692437 IC Annotated Anodyne CN(C)S(=O)(=O)c1ccc2c(c1)[C@H](C1=Nc3ccccc3[C@]1(O)[C@@H](O)CO)C(=O)N2 ZINC000169692438 IC Annotated Anodyne COC(=O)C[C@@H]1OCC=C2CN3CC[C@@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@@H]4[C@H]1[C@H]2C[C@H]35 ZINC000169693187 IC Annotated Mild COC(=O)C[C@@H]1OCC=C2CN3CC[C@@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@H]1[C@H]2C[C@H]35 ZINC000169693188 IC Annotated Mild COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@@H]4[C@H]1[C@H]2C[C@H]35 ZINC000169693189 IC Annotated Mild CNC(=O)c1nn(C)cc1NC(=O)c1nc(NCCOC)cnc1Nc1cncnc1 ZINC000169701751 IC Annotated Anodyne CNC(=O)c1c(NC(=O)c2nc(N3CCOCC3)cnc2Nc2cncnc2)cnn1C ZINC000169701907 IC Annotated Anodyne CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)N(CCO)C1)C2 ZINC000169701990 IC Annotated Anodyne CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@H](c3cc(F)ccc3F)N(CCO)C1)C2 ZINC000169701991 IC Annotated Anodyne CN(CCNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O)S(C)(=O)=O ZINC000169710984 IC Annotated Anodyne CN(CCNC(=O)c1ncc2ccc(=O)n(Cc3ccccc3)c2c1O)S(C)(=O)=O ZINC000169710989 IC Annotated Anodyne N#Cc1nc(C(=O)NCCS(N)(=O)=O)c(O)c2c1ccc(=O)n2Cc1ccccc1 ZINC000169710990 IC Annotated Mild COc1ccc(NC(=O)[C@@H]2C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1 ZINC000169727360 IC Annotated Mild COc1ccc(NC(=O)[C@H]2C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1 ZINC000169727361 IC Annotated Mild N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@H]1CN[C@@H](C(=O)Nc2cccc(Cl)c2)C1 ZINC000169727366 IC Annotated Mild Cc1ccc(NC(=O)[C@@H]2C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)c(C)c1 ZINC000169727372 IC Annotated Mild CCOc1ccc(NC(=O)[C@H]2C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1 ZINC000169727381 IC Annotated Mild N#Cc1ccccc1Cn1c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc2ccccc2)c1=O ZINC000169730596 IC Annotated Mild O=c1c2ccccc2nc(-c2ccccc2Cl)n1NC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000017194045 IC Annotated Anodyne O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000017194048 IC Annotated Anodyne O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000017194050 IC Annotated Anodyne CO[C@@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@@]1(C)I ZINC000017211389 IC Annotated Clean CCOC(=O)CC[C@@H](NC(=O)N1CCN(c2c(C)nc(C)[nH]c2=O)CC1)C(=O)OCC ZINC000017256911 IC Annotated Anodyne CCOC(=O)CC[C@H](NC(=O)N1CCN(c2c(C)nc(C)[nH]c2=O)CC1)C(=O)OCC ZINC000017256915 IC Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](n2c(=O)[nH]c(=O)c3sccc32)[C@@H](Br)[C@@H]1OC(C)=O ZINC000017259157 IC Annotated Reactive CC(=O)OC[C@H]1O[C@H](n2c(=O)[nH]c(=O)c3sccc32)[C@@H](Br)[C@@H]1OC(C)=O ZINC000017259161 IC Annotated Reactive C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)[C@](C)(O)CCl)CC(=C)[C@@H]1C[C@H](O)[C@](O)(CCl)[C@H]21 ZINC000017654129 IC Annotated Reactive C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)[C@@](C)(O)CCl)CC(=C)[C@@H]1C[C@H](O)[C@](O)(CCl)[C@H]21 ZINC000017654131 IC Annotated Reactive C=C1C[C@H](OC(=O)[C@](C)(O)CCl)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@]2(O)CCl ZINC000017654133 IC Annotated Reactive C=C1C[C@H](OC(=O)[C@@](C)(O)CCl)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@]2(O)CCl ZINC000017654135 IC Annotated Reactive COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCC(C)(C)N2CCOCC2)c1OC ZINC000019221175 IC Annotated Anodyne COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCC(C)(C)N2CCOCC2)c1OC ZINC000019221182 IC Annotated Anodyne CCN(CC)CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(CN(CC)CC)C(=O)[C@@H]2[C@H]31 ZINC000195119201 IC Annotated Anodyne CCN(CC)CN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(CN(CC)CC)C(=O)[C@@H]2[C@H]31 ZINC000195119222 IC Annotated Anodyne CCN(CC)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(CN(CC)CC)C(=O)[C@@H]3[C@H]12 ZINC000195119240 IC Annotated Anodyne CCN1CCC[C@@H]1C/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@H]3N[C@H]3[C@@]1(OC)[C@H]2COC(N)=O ZINC000195328843 IC Annotated Mild CCN1CCC[C@H]1C/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@H]3N[C@H]3[C@@]1(OC)[C@H]2COC(N)=O ZINC000195328854 IC Annotated Mild O=C(O)C[C@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@H]4[C@H]1[C@H]2C[C@H]35 ZINC000195332409 IC Annotated Mild O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1 ZINC000195350491 IC Annotated Anodyne O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1 ZINC000195350498 IC Annotated Anodyne C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC)[C@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 ZINC000195410910 IC Annotated Mild C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 ZINC000195410919 IC Annotated Mild C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 ZINC000195410925 IC Annotated Mild COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@H]4[C@H]1[C@H]2C[C@H]35 ZINC000195422436 IC Annotated Mild COC(=O)C[C@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@H]4[C@H]1[C@H]2C[C@H]35 ZINC000195422442 IC Annotated Mild c1ccc(B2OC[C@@H]([C@H]3OB(c4ccccc4)O[C@H]4COB(c5ccccc5)O[C@H]43)O2)cc1 ZINC000195431262 IC Annotated Mild C[C@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C/C[C@H](CC(=O)NCCO)C(=O)N1 ZINC000195450511 IC Annotated Anodyne C=CCOCCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(CCOCC=C)C(=O)[C@@H]2[C@H]31 ZINC000195458982 IC Annotated Mild C=CCOCCN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(CCOCC=C)C(=O)[C@@H]2[C@H]31 ZINC000195458989 IC Annotated Mild C=CCOCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(CCOCC=C)C(=O)[C@@H]3[C@H]12 ZINC000195458993 IC Annotated Mild c1ccc(B2OC[C@@H]([C@@H]3OB(c4ccccc4)O[C@@H]4COB(c5ccccc5)O[C@H]34)O2)cc1 ZINC000195516543 IC Annotated Mild c1ccc(B2OC[C@@H]([C@H]3OB(c4ccccc4)O[C@@H]4COB(c5ccccc5)O[C@@H]43)O2)cc1 ZINC000195516546 IC Annotated Mild c1ccc(B2OC[C@H]3OB(c4ccccc4)O[C@H]([C@H]4COB(c5ccccc5)O4)[C@H]3O2)cc1 ZINC000195516548 IC Annotated Mild O=C1[C@H](O)[C@@H]2[C@H](O)O[C@H]3[C@@H]2N1C[C@H]3[Si](c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000195517317 IC Annotated Anodyne O=C1[C@H](O)[C@@H]2[C@@H](O)O[C@H]3[C@@H]2N1C[C@H]3[Si](c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000195517319 IC Annotated Anodyne C=C(C)[C@H]1C[C@]23O[C@]4(O[C@H]4[C@@]2(C(=O)OC)O3)[C@H](C(=C)C)[C@@H]2OC(=O)/C(=C\[C@@H]1O)[C@H]2OC ZINC000197632857 IC Annotated Mild C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1[C@@H]2C[C@H](O)CC(O)=C2C(=O)O[C@]1(C)C(Cl)Cl ZINC000198851293 IC Annotated Reactive Cc1cnnn1-c1cc(F)ccc1CNC(=O)c1nc([C@@H]2CCOC2)n(C)c(=O)c1O ZINC000198851492 IC Annotated Anodyne Cc1cnnn1-c1cc(F)ccc1CNC(=O)c1nc([C@H]2CCOC2)n(C)c(=O)c1O ZINC000198851503 IC Annotated Anodyne Cc1c(C(=O)NCCS(=O)(=O)N2CCc3ccccc32)cnn1[C@@H]1CCC(=O)NN1 ZINC000199136957 IC Annotated Anodyne Cc1c(C(=O)NCCS(=O)(=O)N2CCc3ccccc32)cnn1[C@H]1CCC(=O)NN1 ZINC000199136972 IC Annotated Anodyne CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(CCN2CCOCC2)CC1 ZINC000199215847 IC Annotated Anodyne CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(CCN2CCOCC2)CC1 ZINC000199215864 IC Annotated Anodyne COc1ccc(OC)c(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NC(C)C)c1 ZINC000199236353 IC Annotated Anodyne COc1ccc(OC)c(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC(C)C)c1 ZINC000199236366 IC Annotated Anodyne COc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NC(C)C)cc1OC ZINC000199236545 IC Annotated Anodyne COc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC(C)C)cc1OC ZINC000199236561 IC Annotated Anodyne CC(C)CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000199237030 IC Annotated Anodyne CC(C)CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000199237048 IC Annotated Anodyne CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCCN(C)C)C(=O)N1CCCN1CCCC1=O ZINC000199355607 IC Annotated Anodyne CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCCN(C)C)C(=O)N1CCCN1CCCC1=O ZINC000199355621 IC Annotated Anodyne CN(Cc1cccc(C(F)(F)F)c1)C(=O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O ZINC000199400561 IC Annotated Anodyne CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCc3ccccc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000002002218 IC Annotated Mild NC(=O)C1(N2CCCCC2)CCN(C(=O)CCn2c(=O)[nH]c3ccsc3c2=O)CC1 ZINC000002460755 IC Annotated Anodyne Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCc3ccccc3C2)C1 ZINC000002469213 IC Annotated Anodyne Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCc3ccccc3C2)C1 ZINC000002469216 IC Annotated Anodyne CC[C@@H](C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O ZINC000002494393 IC Annotated Anodyne CC[C@H](C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O ZINC000002494396 IC Annotated Anodyne N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1 ZINC000020059756 IC Annotated Mild N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1 ZINC000020059758 IC Annotated Mild CCc1nn2c(=O)c(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)nc2s1 ZINC000020177708 IC Annotated Anodyne CN(C/C(O)=N/[C@@H]1CS(=O)(=O)C[C@@H]1Cl)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000020281648 IC Annotated Reactive CN(C/C(O)=N/[C@H]1CS(=O)(=O)C[C@@H]1Cl)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000020281653 IC Annotated Reactive CCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)CC1 ZINC000020327814 IC Annotated Anodyne CN1CCN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)NCc4ccccc4)ccc32)CC1 ZINC000020356763 IC Annotated Anodyne CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1 ZINC000020446700 IC Annotated Anodyne CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32CO)[C@@H]1C ZINC000200199750 IC Annotated Mild CC(=O)OCON[N+](=O)N1CCC[C@H]1C(=O)OCOC(=O)c1ccccc1OC(C)=O ZINC000200460163 IC Annotated Anodyne O=C1N=c2ccc(S(=O)(=O)NCc3ccco3)cc2=C1NNc1ccccc1[N+](=O)[O-] ZINC000200776579 IC Annotated Bother O=C1N=c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2=C1NNc1ccccc1Cl ZINC000200777568 IC Annotated Anodyne O=C1N=c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2=C1NNc1ccccc1Cl ZINC000200777596 IC Annotated Anodyne Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc([C@@H]2CCOC2)n(C)c(=O)c1O ZINC000201197146 IC Annotated Anodyne Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc([C@H]2CCOC2)n(C)c(=O)c1O ZINC000201197181 IC Annotated Anodyne COc1cc(O)c2c(=O)oc(CO[C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)c(C)c2c1C ZINC000202824445 IC Annotated Anodyne CC1=C2NC(N)=[N+](Cc3ccc4c(c3)OCO4)C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000203471249 IC Annotated Anodyne CC1=C2NC(N)=[N+](Cc3ccc4c(c3)OCO4)C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000203471253 IC Annotated Anodyne O=C(CN1CCc2onc(-c3cccc(-n4cc(CO)nn4)c3)c2C1=O)N1CCOCC1 ZINC000203474367 IC Annotated Anodyne COc1ccc2c(c1)NC(=O)[C@]21[C@H](C=C(C)C)N2C(=O)[C@@H]3CCCN3C(=O)[C@@]2(O)[C@H]1O ZINC000203715989 IC Annotated Anodyne O=C([C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1)N1CCN(C2CCCCC2)CC1 ZINC000020510822 IC Annotated Anodyne O=C([C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1)N1CCN(C2CCCCC2)CC1 ZINC000020510824 IC Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCC2(CC1)OCCO2 ZINC000020581792 IC Annotated Anodyne CS(=O)(=O)c1ccc(CN2CCN3C(C(=O)N4CCOCC4)=COC3=NC2=O)cc1 ZINC000205217812 IC Annotated Anodyne COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(S(=O)(=O)N(C)C)cc21 ZINC000205477357 IC Annotated Anodyne CN1C(=O)[C@]2(O)c3c([nH]c4ccc(Cl)cc34)[C@]3(O)C(=O)c4ccccc4N3[C@]2(O)C1=O ZINC000205755328 IC Annotated Anodyne CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)NC1COC1 ZINC000205798478 IC Annotated Mild CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)NC1(C)COC1 ZINC000205798506 IC Annotated Mild CN(C)CCNC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC(C)(C)O)cc1-2 ZINC000205800286 IC Annotated Mild CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)N[C@@H]1CCOC1 ZINC000205803809 IC Annotated Mild CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)N[C@H]1CCOC1 ZINC000205803823 IC Annotated Mild C[C@](O)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CCOCC3)n1CCO2)CF ZINC000205806587 IC Annotated Mild C[C@@](O)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CCOCC3)n1CCO2)CF ZINC000205806606 IC Annotated Mild O=C(CN1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 ZINC000206064008 IC Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(Br)c3=O)[C@@H]1N2C(=O)NC(C)C ZINC000206064587 IC Annotated Anodyne COC(=O)[C@H]1[C@H]2c3ccc(Br)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccncc1 ZINC000206064772 IC Annotated Anodyne COC(=O)[C@H]1[C@H]2c3ccc(Br)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1cnccn1 ZINC000206065244 IC Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(Br)c3=O)[C@H]2N1C(=O)c1ccccn1 ZINC000206065305 IC Annotated Anodyne C[C@@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3C2)[C@H](O)[C@H](O)[C@H]1O ZINC000206222980 IC Annotated Clean CO/C(=C\c1ccc(O)cc1)C(=O)O[C@H](c1cnc2c(n1)c(=O)n(C)c(=O)n2C)[C@@H](C)O ZINC000207217462 IC Annotated Anodyne CO/C(=C\c1ccc(O)cc1)C(=O)O[C@H](c1cnc2c(n1)c(=O)[nH]c(=O)n2C)[C@@H](C)O ZINC000207222033 IC Annotated Anodyne CO/C(=C\c1ccc(O)cc1)C(=O)OC[C@H](O)CO[C@H](OCC[N+](C)(C)C)C(=O)O ZINC000207222358 IC Annotated Bother Cc1ccccc1OCc1nc(SCC(=O)[C@H]2C(=O)NC(=O)N(C3CC3)[C@H]2N)n[nH]1 ZINC000208716864 IC Annotated Anodyne Cc1ccccc1OCc1nc(SCC(=O)[C@@H]2C(=O)NC(=O)N(C3CC3)[C@H]2N)n[nH]1 ZINC000208716900 IC Annotated Anodyne Cc1ccccc1OCc1nc(SCC(=O)[C@H]2C(=O)NC(=O)N(C3CC3)[C@@H]2N)n[nH]1 ZINC000208716937 IC Annotated Anodyne Cc1ccccc1OCc1nc(SCC(=O)[C@@H]2C(=O)NC(=O)N(C3CC3)[C@@H]2N)n[nH]1 ZINC000208716969 IC Annotated Anodyne N[C@H]1[C@@H](C(=O)CSc2nnc(N3CCCCC3)n2C2CC2)C(=O)NC(=O)N1C1CC1 ZINC000210945913 IC Annotated Anodyne N[C@H]1[C@H](C(=O)CSc2nnc(N3CCCCC3)n2C2CC2)C(=O)NC(=O)N1C1CC1 ZINC000210945940 IC Annotated Anodyne N[C@@H]1[C@@H](C(=O)CSc2nnc(N3CCCCC3)n2C2CC2)C(=O)NC(=O)N1C1CC1 ZINC000210945969 IC Annotated Anodyne N[C@@H]1[C@H](C(=O)CSc2nnc(N3CCCCC3)n2C2CC2)C(=O)NC(=O)N1C1CC1 ZINC000210945999 IC Annotated Anodyne C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N1CCN(CC(=O)N2CCCCC2)CC1 ZINC000212441303 IC Annotated Anodyne C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N1CCN(CC(=O)N2CCCCC2)CC1 ZINC000212441440 IC Annotated Anodyne COC[C@@](C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CCOCC3)n1CCO2 ZINC000215742732 IC Annotated Mild COC[C@](C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CCOCC3)n1CCO2 ZINC000215742774 IC Annotated Mild CN1CC(NC(=O)c2c(C(N)=O)nc3n2CCOc2cc(F)c(C#CC(C)(C)O)cc2-3)C1 ZINC000215744442 IC Annotated Mild CNC(=O)c1c(C(N)=O)nc2n1CCOc1ccc(C#C[C@@](C)(O)c3cc(C)on3)cc1-2 ZINC000215745373 IC Annotated Mild CNC(=O)c1c(C(N)=O)nc2n1CCOc1ccc(C#C[C@@](C)(O)c3noc(C)n3)cc1-2 ZINC000215745445 IC Annotated Mild C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)C(=O)N1CC(F)(F)C1 ZINC000215750649 IC Annotated Mild C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)C(=O)N1CC(F)(F)C1 ZINC000215750700 IC Annotated Mild CNC(=O)c1c(C(N)=O)nn2c1CCOc1ccc(C#C[C@@](C)(O)c3cc(C)on3)cc1-2 ZINC000215758836 IC Annotated Mild CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OC[C@](C)(O)c2sc(C(N)=O)nc2-3)C1=O ZINC000215776521 IC Annotated Mild CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OC[C@@](C)(O)c2sc(C(N)=O)nc2-3)C1=O ZINC000215776574 IC Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2C2(CO3)OCCO2)C1=O ZINC000215776867 IC Annotated Mild CNS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)CN1CCN[C@H](C)C1 ZINC000218999625 IC Annotated Anodyne CS(=O)(=O)N1CCN(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC1 ZINC000219318594 IC Annotated Mild CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)NCC1COC1 ZINC000219424427 IC Annotated Mild COC[C@H]1COc2ccc(C#C[C@]3(O)CCN(C)C3=O)cc2-c2nc(C(N)=O)sc21 ZINC000219432978 IC Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@](O)(CF)CO3)C1=O ZINC000219434181 IC Annotated Mild CNC(=O)c1c(C(N)=O)nc2n1C1CC(C1)c1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2 ZINC000219454060 IC Annotated Mild COC[C@@H]1COc2ccc(C#C[C@]3(O)CCN(C)C3=O)cc2-c2nc(C(N)=O)sc21 ZINC000219457157 IC Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@](F)(CO)CO3)C1=O ZINC000219477949 IC Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@](F)(CO)CO3)C1=O ZINC000219478019 IC Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@](O)(CC#N)CO3)C1=O ZINC000219484623 IC Annotated Mild CNC(=O)[C@H]1Cn2cc(C(N)=O)nc2-c2cc(C#C[C@@](C)(O)c3cc(C)on3)ccc2O1 ZINC000219485001 IC Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)c(C(F)(F)F)c2CCO3)C1=O ZINC000219493512 IC Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@](O)(CC#N)CO3)C1=O ZINC000219496398 IC Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@](O)(CF)CO3)C1=O ZINC000219523195 IC Annotated Mild CNC(=O)[C@@H]1Cn2cc(C(N)=O)nc2-c2cc(C#C[C@@](C)(O)c3cc(C)on3)ccc2O1 ZINC000219617353 IC Annotated Mild OCCN1CCN(Cc2c3c(c(CN4CCN(CCO)CC4)c4c2CCC4)CCC3)CC1 ZINC000022446599 IC Annotated Anodyne Cc1c(CC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)[n+](=O)c2ccccc2n1O ZINC000221705204 IC Annotated Anodyne COc1ccc2c(c1)NC(=O)[C@]21[C@H](C=C(C)C)N2C(=O)[C@@H]3CCCN3C(=O)[C@]2(O)[C@H]1O ZINC000221827540 IC Annotated Anodyne O=S1(=O)CCc2nc(N/N=C/c3ccc4c(c3)OCO4)nc(N3CCOCC3)c2C1 ZINC000222051461 IC Annotated Mild COc1cc(C#Cc2nn(C3CN(C(=O)C#CCO)C3)c3ncnc(N)c23)cc(OC)c1 ZINC000222808491 IC Annotated Mild O=C(NCCCN1CCOCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12 ZINC000023212121 IC Annotated Anodyne CCC[C@H]1O[C@@](C)(OC)Cc2cc3c(c(O)c21)C(=O)C([C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O)=CC3=O ZINC000238731159 IC Annotated Mild COc1cccc2c1C(=O)c1c(cc(O[C@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@H]3O)c(C)c1O)C2=O ZINC000238731187 IC Annotated Clean C=C1C(=O)O[C@@H]2[C@H]3[C@]4(C)O[C@@H]4[C@H]4O[C@]34[C@](C)(O)C[C@@H](OC(=O)/C(C)=C(\C)OC(C)=O)[C@@H]12 ZINC000238731238 IC Annotated Mild CCCC(=O)OC[C@@]1(COC(C)=O)[C@@](C)(O)[C@H]2C[C@]3([C@H](C)CC[C@@]31O)[C@@H](O)C(=O)O2 ZINC000238731271 IC Annotated Anodyne COC(=O)[C@]1(O)[C@@H](O)[C@]23CC[C@@]14N(C(=O)O)c1ccccc1[C@@]41CCN(CC[C@@H]2O)[C@@H]31 ZINC000238731699 IC Annotated Anodyne COC(=O)[C@H]1C[C@H](C)O[C@@]2(O[C@@H](CC(=O)O)CC3=C2C(=O)c2c(O)cccc2C3=O)[C@H]1O ZINC000238732569 IC Annotated Mild CC(=O)OC[C@@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CCC(=O)[C@](C)(OC(C)=O)C[C@H](OC(C)=O)[C@H]21 ZINC000238732589 IC Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1C[C@H]2O[C@]23[C@@H](OC(C)=O)[C@]2(C[C@]3(C)[C@H]1C)C(=O)O[C@@H](O)[C@]2(C)O ZINC000238732736 IC Annotated Anodyne COc1ccc2c3c1O[C@H](OC)C(=O)N3[C@]1(O)[C@@H]3O[C@H](C)[C@@H]4C(=O)[C@]21CCN(C)CC[C@@H]43 ZINC000238733298 IC Annotated Anodyne COC(=O)N1c2ccccc2[C@@]23CCN4CC[C@H](O)[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43 ZINC000238733861 IC Annotated Anodyne CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2OC(=O)[C@@](C)(O)CO)OC1=O ZINC000238733893 IC Annotated Anodyne C[C@@]12CCC(=O)C3=C1[C@](O)(O[C@H]3O)C(=O)c1cc3c(O)ccc(OS(=O)(=O)O)c3cc12 ZINC000238735380 IC Annotated Mild C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)C[C@H](O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238735725 IC Annotated Mild C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)CC(C)C)[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238736491 IC Annotated Anodyne CC(=O)OCC1=C2[C@@H](OC(C)=O)C[C@@](C)(OC(C)=O)C(=O)CC[C@@]3(C)O[C@H]3[C@H]2OC1=O ZINC000238736637 IC Annotated Anodyne COC(=O)N1c2ccccc2[C@@]23CCN4[C@@H]5C[C@H](O)[C@]6(CC[C@]12[C@](O)(C(=O)OC)[C@@H]6O5)[C@H]43 ZINC000238737485 IC Annotated Anodyne C/C(=C\C(=O)OCCCC(=O)O)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000238737871 IC Annotated Anodyne C=C1C[C@H](OC(=O)[C@@](C)(Cl)CO)[C@H]2C(=C)C(=O)O[C@H]2[C@@H]2[C@@H]1[C@H](O)C[C@]2(O)CCl ZINC000238739575 IC Annotated Reactive CC(=O)O[C@@H]1O[C@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238740327 IC Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@](C)(O)CC[C@@H](O)[C@@]2(C)[C@@H](O)CC/C(C)=C\[C@H]2OC(=O)[C@@H](C)[C@]12O ZINC000238740583 IC Annotated Anodyne C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O/C(=C\c2ccc(O)c(O)c2)C3=O)[C@H](O)[C@H](O)[C@H]1O ZINC000238740959 IC Annotated Mild O=C(O)C[C@H]1O[C@@H]2[CH][C@@H](/C=C/c3ccc(O)c(O)c3)OC(=O)[C@@H]2[C@@H]2[CH][C@H](O)[C@H](O)[CH][C@@H]12 ZINC000238741116 IC Annotated Clean CC(=O)C[C@H]1O[C@@H]2[CH][C@@H](/C=C/c3ccc(O)c(O)c3)OC(=O)[C@@H]2[C@@H]2[CH][C@H](O)[C@@H](O)[CH][C@@H]12 ZINC000238741260 IC Annotated Clean CC[C@@H](C)C(=O)O[C@H]1C[C@@]2(CO)O[C@@H]2/C=C\[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 ZINC000238741456 IC Annotated Anodyne CC(=O)O[C@H]1O[C@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238741704 IC Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)O)[C@H]12 ZINC000238742175 IC Annotated Bother C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@@H]1C[C@@H](O)[C@@]3(O)[C@H](C)O1 ZINC000238742665 IC Annotated Mild COC/C=C1\CN2[C@H]3C[C@@H]1[C@@](O)(CO)[C@@H]2C[C@@]31C(=O)Nc2c(OC)cc(OC)c(OC)c21 ZINC000238742725 IC Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1[C@@H](O)[C@H](OC(=O)CC(C)C)[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@@H]1O ZINC000238743077 IC Annotated Anodyne C[C@H]1C2=C(O)C(=O)O[C@@H](c3ccco3)[C@]2(C)CC[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238743091 IC Annotated Anodyne COC[C@H](OC)[C@H](O[C@@H]1O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]1OC)[C@@H](OC)[C@H](C)OC ZINC000238743238 IC Annotated Anodyne C=C1C[C@H](OC(=O)[C@H](O)[C@H](C)Cl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl ZINC000238743338 IC Annotated Reactive CCC[C@H]1O[C@@](C)(O)Cc2cc3c(c(O)c21)C(=O)C([C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)=CC3=O ZINC000238743675 IC Annotated Mild COc1cc2c(cc1OC)[C@@]13CCNC[C@@]45O[C@@H]4CO[C@@H]4CC(=O)N2[C@H]1[C@H]4[C@H]5CC3=O ZINC000238744558 IC Annotated Anodyne COc1ccc(O)c2c1C(=O)c1c(cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c1O)C2=O ZINC000238744846 IC Annotated Clean C[C@@H]1OC(CC(=O)O)=CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O)[C@]3(O)[C@@H](C)O1 ZINC000238744908 IC Annotated Mild Cc1cc(O)c2c(c1)C(=O)c1c(O)c(O)cc(O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)c1C2=O ZINC000238745896 IC Annotated Clean C/C=C(/C)C(=O)O[C@@H]1CC[N+]2([O-])CC=C(COC(=O)[C@@](O)([C@H](C)OC)C(C)(C)O)[C@@H]12 ZINC000238747954 IC Annotated Bother C=C1C(=O)O[C@H]2[C@H](O)[C@@]3(C)O[C@@H]3[C@@H](O)C[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@H]12 ZINC000238748097 IC Annotated Mild O=c1c2ccc(O/C=C\CO)cc2oc2c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c12 ZINC000238748676 IC Annotated Bother COC[C@H](O[C@H]1O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]1OC)[C@H](OC)[C@@H](OC)[C@H](C)OC ZINC000238748744 IC Annotated Anodyne C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@@H](O)[C@H]4O[C@@]34C)[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12 ZINC000238749434 IC Annotated Mild C[C@H]1O[C@H](O[C@H]2[C@@H](O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@@H]1O ZINC000238749464 IC 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](O)[C@H](OC(=O)/C(C)=C\C)[C@H]1O ZINC000238749878 IC Annotated Anodyne CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1c2ccc(O)cc2O[C@@H]1Cc1ccc(O)cc1 ZINC000238749917 IC Annotated Anodyne CC[C@H](C)[C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 ZINC000238749954 IC Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@H]1OC(=O)/C(C)=C\C ZINC000238750139 IC Annotated Anodyne COc1cc(-c2c(C)cc(O)cc2O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)oc(=O)c1 ZINC000238751862 IC Annotated Anodyne COC[C@H](OC)[C@H](OC)[C@H](COC)O[C@@H]1O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]1OC ZINC000238752022 IC Annotated Anodyne COC1=C(C)C(=O)C2=C(C1=O)[C@H](NO)[C@@H]1[C@@H](C#N)[C@H]3O[C@H]4C=C(CCN)[C@@H]2[C@@H]1[C@H]4N3C ZINC000238752474 IC Annotated Mild C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)OC(C)=O)C(C)(C)O)[C@H]12 ZINC000238752546 IC Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@](OC(C)=O)([C@H](C)O)C(C)(C)O)[C@H]12 ZINC000238752598 IC Annotated Anodyne COc1ccc2cc1/C=C\NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](CCN1C(=O)[C@H](C)N)O2 ZINC000238752904 IC Annotated Anodyne COC(=O)N1c2ccccc2[C@]23CCN4CC=C[C@@]5(CC[C@@]12[C@@](O)(C(=O)OC)[C@@H]5O)[C@@H]43 ZINC000238753762 IC Annotated Anodyne CC[C@H]1C=CC(=O)[C@@]2(O1)O[C@]1(C(=O)N[C@](OC)(C(=O)c3ccccc3)[C@@H]1O)C(=O)[C@H]2C ZINC000238754116 IC Annotated Mild C=C1C[C@H](OC(=O)[C@@H](OCC)[C@H](C)O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl ZINC000238754377 IC Annotated Reactive C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C\C)[C@@H]1O ZINC000238754508 IC Annotated Anodyne COC(=O)[C@]12O[C@H]1[C@@H](O)C[C@]1(C)CC(=O)[C@@H](CC(=O)C[C@H]3C[C@@H]2O[C@]3(C)CCl)O1 ZINC000238754557 IC Annotated Reactive COc1ccc2c3c1O[C@H](OC)C(=O)N3[C@]1(O)[C@@H]3O[C@@H](C)[C@@H]4C(=O)[C@]21CCN(C)CC[C@@H]43 ZINC000238754658 IC Annotated Anodyne CC(C)=CC(=O)O[C@H]1[C@H](O)[C@@H](OC(=O)CC(C)C)[C@H](O)[C@H](OC(=O)CC(C)C)[C@H]1O ZINC000238755456 IC Annotated Anodyne CC(C)[C@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2coc3c2[C@]1(O)C[C@H](C)C3=O ZINC000238758220 IC Annotated Anodyne CC(=C/C(=O)O)/C=C/[C@@]1(O)[C@](C)(CO)CCC[C@@]1(C)O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O ZINC000238758476 IC Annotated Anodyne C=C1C(=O)O[C@@H]2[C@@H]3O[C@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12 ZINC000238758536 IC Annotated Mild COc1ccc2c(c1O)N1C(=O)C[C@H]3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@@H]5[C@@H]3[C@H]14 ZINC000238758935 IC Annotated Anodyne O=C(O[C@@H]1[C@@H](O)[C@H](CO)C[C@@H]2c3c(cc(O)c(O)c3O)C(=O)O[C@H]21)c1ccc(O)cc1 ZINC000238758941 IC Annotated Clean C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@@H]1C[C@H](O)[C@@]3(O)[C@@H](C)O1 ZINC000238759847 IC Annotated Mild COc1ccc(O)c2c1C(=O)c1c(cc(O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)c(C)c1O)C2=O ZINC000238760027 IC Annotated Clean C[C@@H]1O[C@@H](CC(=O)O)CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@H](O)[C@]3(O)[C@@H](C)O1 ZINC000238760290 IC Annotated Mild CCC[C@H]1C[C@@H](NC(=O)[C@@H]([C@H](C)O)[C@@H]2O[C@H](SCC)[C@@H](O)[C@H](O)[C@H]2O)N(CC)C1 ZINC000238760375 IC Annotated Anodyne CC[C@@H]1C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@](C)(O)[C@H](C)[C@H]1OC(C)=O)C2=O ZINC000238760412 IC Annotated Mild COc1ccc(O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)c2c1C(=O)c1cc(O)c(C)c(O)c1C2=O ZINC000238760835 IC Annotated Clean C[C@@H]1O[C@@H](Oc2ccc3c(c2O)O[C@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@H](O)[C@H]1O ZINC000238760881 IC Annotated Clean COC[C@H]1C(=O)[C@]23[C@@H](CC[C@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000238763181 IC Annotated Anodyne COC(=O)N1c2c(O)cccc2[C@]23CCN4CC=C[C@@]5(CC[C@@]12[C@@](O)(C(=O)OC)[C@@H]5O)[C@@H]43 ZINC000238763336 IC Annotated Anodyne Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)[C@@](C)(CO)C[C@@]3(O)C=C(C=O)[C@]12O ZINC000238763415 IC Annotated Reactive COC/C=C1\CN2[C@@H]3C[C@H]1[C@](O)(CO)[C@H]2C[C@]31C(=O)Nc2c(OC)cc(OC)c(OC)c21 ZINC000238763783 IC Annotated Anodyne C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](O)[C@]1(CO1)[C@@H]1[C@H](O)C=C(C)[C@@H]12 ZINC000238763927 IC Annotated Mild C=C1C(=O)N2[C@H]3Nc4c(cc(Cl)c(OC)c4OC)[C@@]3(O)[C@H](O)[C@]2(SC)C(=O)N1C ZINC000238764099 IC Annotated Anodyne CC[C@]12[C@@H]3O[C@](C(=O)OC)([C@@H]1C(=O)OC)[C@@H]1N(C)c4ccccc4[C@@]14CCN(C[C@@H]3O)[C@@H]24 ZINC000238764665 IC 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@H](C)CC)[C@H](O)[C@H]1O ZINC000238767050 IC Annotated Anodyne CC[C@@]12[C@H]3N4CC[C@@]35c3ccccc3N(C)[C@H]5[C@@](C(=O)OC)(O[C@H]1[C@@H](O)C4)[C@@H]2OC(C)=O ZINC000238767235 IC Annotated Anodyne C[C@H]1O[C@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3C2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000238767326 IC Annotated Clean CO[C@@H]1O[C@H](OC/C2=C\[C@H]3OC(=O)[C@@H](C)[C@@H]3CC/C(C=O)=C\CC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238767602 IC Annotated Reactive COc1ccc(O[C@@H]2C[C@H](O)[C@H](O)[C@@H](COC(=O)c3cc(O)c(O)c(O)c3)O2)cc1O ZINC000238768070 IC Annotated Clean COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000238769093 IC Annotated Anodyne COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000238769878 IC Annotated Anodyne CSCCCCCC/C(=N\S(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238770042 IC Annotated Mild CSCCCCCC/C(=N/S(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238770056 IC Annotated Mild C[C@H]1C[C@@H](C)C[C@H]([C@H](O)Cc2cccc(O)c2C(=O)O)NC(=O)[C@H](O)[C@@H](O)[C@H](O)C1 ZINC000238770223 IC Annotated Anodyne C[C@@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@H](O)[C@]3(O)[C@@H](C)O1 ZINC000238770503 IC Annotated Mild COc1ccc2c(c1O)N1C(=O)C[C@@H]3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@@H]5[C@@H]3[C@H]14 ZINC000238771550 IC Annotated Anodyne C[C@@H]1O[C@@H](Oc2ccc3c(c2)O[C@H](c2cc(O)c(O)c(O)c2)CC3=O)[C@H](O)[C@H](O)[C@H]1O ZINC000238771671 IC Annotated Clean C=C1C[C@H](OC(=O)[C@@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H](O)[C@]2(O)CCl ZINC000238771892 IC Annotated Reactive CCCCC[C@H]1C[C@@H](NC(=O)[C@@H]([C@H](C)O)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)N(C)C1 ZINC000238772601 IC Annotated Anodyne C=C(C(=O)OC)[C@@H]1[C@@H](OC(=O)C(=C)[C@@H](O)CO)C[C@](C)(C(=C)O)[C@@H](C(=C)CO)[C@H]1O ZINC000238772799 IC Annotated Mild COC[C@@H](OC)[C@H](OC)[C@H](O[C@@H]1O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]1OC)[C@H](C)OC ZINC000238773432 IC Annotated Anodyne COc1ccc2c(c1O)N1C(=O)C=C3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@]5(O)[C@@H]3[C@H]14 ZINC000238773570 IC Annotated Anodyne CC(C)[C@@]1(O)CC(=O)O[C@@H](C)[C@](O)(C(C)C)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@@H]23 ZINC000238773685 IC Annotated Anodyne CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32CO)[C@@H]1C ZINC000238773740 IC Annotated Mild Cc1c(O)c(CO)c2c3c1O[C@H](c1ccccc1)C[C@H]3O[C@H]1[C@H](O2)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000238773908 IC Annotated Anodyne CC(=O)O[C@@H]1C[C@]23COC(=O)C2=C[C@H](O)[C@@H]2[C@@H]3[C@@](C)(CC(=O)[C@]23C(=O)O[C@H]2O[C@H]23)[C@@H]1C ZINC000238774012 IC Annotated Anodyne O=C(O)CCCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)[C@@H]([C@@H]1O)[C@@H](O)[C@@H]1O[C@@H]12 ZINC000238774222 IC Annotated Anodyne CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@H]3C(=Cc4c(Cl)ccc(O)c4[C@@H]3O)C[C@@H]12 ZINC000238774884 IC Annotated Mild C=C1C(=O)O[C@@H]2[C@H](OC(C)=O)[C@H]1[C@@H](OC(=O)[C@@](C)(O)CC)[C@@H](C(=C)C=O)[C@]2(C)[C@H]1CO1 ZINC000238775137 IC Annotated Reactive C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@@H]2OC ZINC000238775802 IC Annotated Mild C/C1=C\[C@H](C)[C@@H](O)[C@H](O)C(=O)[C@]2(C)CNC3=C(O2)C(=O)c2c(cc(C)c(O)c2C1=O)C3=O ZINC000238777380 IC Annotated Mild C[C@@H]1O[C@@H](Oc2ccc(/C=C/C(=O)OC[C@@H]3CCN4CCC[C@H]34)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000238777671 IC Annotated Anodyne C[C@@H]1[C@@H](O)C(=O)[C@]2(CO)[C@H](CCC(=O)[C@]2(O)CCl)[C@@]12C[C@@H](c1ccoc1)OC2=O ZINC000238777768 IC Annotated Reactive CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]1c2ccc(O)cc2O[C@@H]1Cc1ccc(O)cc1 ZINC000238778236 IC Annotated Anodyne C=C1C(=O)O[C@@H]2[C@@H]3[C@H]([C@H](O)[C@H]4O[C@@]34C)[C@@](O)(CCl)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12 ZINC000238779181 IC Annotated Reactive O=c1c2ccc(O/C=C/CO)cc2oc2c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c12 ZINC000238779198 IC Annotated Bother C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/COC(C)=O)C[C@]1(CO1)[C@H]1[C@@H]2[C@]2(C)O[C@@H]2[C@@H]1O ZINC000238779348 IC Annotated Mild C=C(CO)C(=O)O[C@H]1C[C@@](C)(O)[C@@]2(O)CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 ZINC000238780304 IC Annotated Mild C[C@@H]1O[C@H](Oc2cc(O)c3c(c2)O/C(=C\c2ccc(O)c(O)c2)C3=O)[C@H](O)[C@H](O)[C@H]1O ZINC000238781080 IC Annotated Mild CC(=O)O[C@@H]1C[C@@]23COC(=O)C2=C[C@H](O)[C@@H]2[C@@H]3[C@@](C)(CC(=O)[C@]23C(=O)O[C@H]2O[C@H]23)[C@@H]1C ZINC000238781819 IC Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)[C@]2(C)CC(=O)[C@]3(C(=O)O[C@H]4O[C@H]43)[C@@H]3CC=C4C(=O)OC[C@@]4([C@@H]1O)[C@H]32 ZINC000238782282 IC Annotated Anodyne C[C@H]1O[C@@H](Oc2ccc(/C=C\C(=O)OC[C@@H]3CCN4CCC[C@H]34)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000238782330 IC Annotated Anodyne C[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)c1ccc(O)cc1)O[C@@H]1C[C@H](C(=O)O)C[C@H](O)[C@]1(O)C2=O ZINC000238782780 IC Annotated Anodyne C[C@]12OC[C@H](O1)[C@]1(O)Oc3cc(O)c4c(c3[C@]21O)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C4 ZINC000238783981 IC Annotated Clean COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@]1(O[C@@H](O)C[C@@H]1C)[C@]2(C)C=O ZINC000238784706 IC Annotated Mild COC(=O)N1c2ccccc2[C@@]23CCN4[C@H]5C[C@H](O)[C@@]6(CC[C@]12[C@](O)(C(=O)OC)[C@@H]6O5)[C@H]43 ZINC000238785039 IC Annotated Anodyne C=C[C@@H]1C[C@H](C)C[C@H](C)[C@H]1c1c(O)ccn(O[C@@H]2C(C(=O)OC)=C[C@H](O)[C@H](O)[C@@H]2O)c1=O ZINC000238785979 IC Annotated Mild C=C(C(=O)O[C@H]1C[C@]2(C)[C@H]([C@H](C=O)CC[C@H]2O)[C@H]2OC(=O)C(=C)[C@H]12)[C@H](O)COC(C)=O ZINC000238786664 IC Annotated Mild CC[C@@H](O)/C=C\[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000238787558 IC Annotated Mild O=C(O)CCCCCCCC/C=C\C(=O)N[C@H]1C[C@@]2(O)C(=O)[C@@H]([C@@H]1O)[C@@H](O)[C@@H]1O[C@@H]12 ZINC000238787667 IC Annotated Anodyne CCn1c(=O)n(CC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)c(=O)c2ccccc21 ZINC000002923228 IC Annotated Anodyne CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)N2CCN(c4ccc(F)cc4)CC2)[C@H]3C1=O ZINC000250467248 IC Annotated Anodyne CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCN(c4ccc(F)cc4)CC2)[C@H]3C1=O ZINC000250467253 IC Annotated Anodyne CCOC(=O)/C=C1\SCC(=O)N1C[C@H](O)CN1C(=O)CS/C1=C/C(=O)OCC ZINC000253416810 IC Annotated Anodyne CCOC(=O)/C=C1\SCC(=O)N1C[C@@H](O)CN1C(=O)CS/C1=C/C(=O)OCC ZINC000253416811 IC Annotated Anodyne CC(C)C(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@H]2CN)[C@H](C)[C@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000253632603 IC Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)c3c(O)c(N=C4C=CC(=O)C=C4)c(C)c(O)c3N1C[C@@H]1N[C@H]12 ZINC000253632772 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4ccco4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253632815 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4ccco4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000253632818 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4ccco4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253632819 IC Annotated Mild CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2C[C@H](C(C)(C)C)CCN2)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253633210 IC Annotated Reactive CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2C[C@H](C(C)(C)C)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O ZINC000253633212 IC Annotated Reactive CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2C[C@H](C(C)(C)C)CCN2)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@H]1O ZINC000253633213 IC Annotated Reactive CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5[nH]ccc5c4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253633246 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5[nH]ccc5c4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253633249 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)cs4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253633475 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)cs4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253633477 IC Annotated Mild Cc1c2cc[n+]([C@@H]3O[C@H](C(N)=O)[C@H](O)[C@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 ZINC000253635983 IC Annotated Bother Cc1c2cc[n+]([C@@H]3O[C@H](C(N)=O)[C@H](O)[C@H](O)[C@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 ZINC000253635987 IC Annotated Bother Cc1c2cc[n+]([C@@H]3O[C@H](C(N)=O)[C@H](O)[C@@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 ZINC000253635990 IC Annotated Bother Cc1c2cc[n+]([C@@H]3O[C@H](C(N)=O)[C@H](O)[C@@H](O)[C@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 ZINC000253635995 IC Annotated Bother CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccn4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253664157 IC Annotated Mild CCN(CC)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(CN(CC)CC)C(=O)[C@@H]21 ZINC000253665249 IC Annotated Anodyne CCN(CC)CN1C(=O)[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(CN(CC)CC)C(=O)[C@H]43)[C@H]2C1=O ZINC000253665259 IC Annotated Anodyne CCN(CC)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(CN(CC)CC)C(=O)[C@H]21 ZINC000253665267 IC Annotated Anodyne CCN(CC)CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1[C@H]3[C@@H]2C(=O)N(CN(CC)CC)C(=O)[C@@H]21 ZINC000253665274 IC Annotated Anodyne CCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)C1 ZINC000253665416 IC Annotated Reactive CCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000253665421 IC Annotated Reactive CCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)C1 ZINC000253665426 IC Annotated Reactive CCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@@H]2O)C1 ZINC000253665429 IC Annotated Reactive CCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000253665433 IC Annotated Reactive CCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000253665437 IC Annotated Reactive CCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000253665441 IC Annotated Reactive CCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@@H]2O)C1 ZINC000253665445 IC Annotated Reactive CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4C[C@H]4c4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253670952 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4C[C@H]4c4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253671777 IC Annotated Mild C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253673450 IC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O ZINC000253673459 IC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O ZINC000253673462 IC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@@H]1O ZINC000253673468 IC Annotated Anodyne C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N[C@@H]1CC[C@@H](O)CC1 ZINC000253681699 IC Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccc4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253685956 IC Annotated Mild C[C@H](O)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000253693065 IC Annotated Anodyne C[C@H](O)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000253693070 IC Annotated Anodyne C[C@H](O)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000253693073 IC Annotated Anodyne CO[C@@H]1C[C@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@@H](CNC(=O)N(CCCl)N=O)O1 ZINC000253704628 IC Annotated Reactive CO[C@@H]1C[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@H](CNC(=O)N(CCCl)N=O)O1 ZINC000253704637 IC Annotated Reactive CS[C@@H]1O[C@H]([C@H](NC(=O)[C@H]2C[C@@H](C(C)(C)C)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O ZINC000253849928 IC Annotated Reactive CS[C@@H]1O[C@H]([C@H](NC(=O)[C@H]2C[C@@H](C(C)(C)C)CCN2)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@H]1O ZINC000253849930 IC Annotated Reactive CS[C@@H]1O[C@H]([C@H](NC(=O)[C@H]2C[C@@H](C(C)(C)C)CCN2)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253849932 IC Annotated Reactive C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)[C@](C)(O)CCl)CC(=C)[C@H]1C[C@H](O)[C@](O)(CCl)[C@H]12 ZINC000253917811 IC Annotated Reactive C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)[C@](C)(O)CCl)CC(=C)[C@@H]1C[C@H](O)[C@](O)(CCl)[C@@H]21 ZINC000253917816 IC Annotated Reactive O=C(O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@@H]4[C@@H]1[C@H]2C[C@@H]35 ZINC000254036066 IC Annotated Mild O=C(O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@H]4[C@H]1[C@H]2C[C@@H]35 ZINC000254036068 IC Annotated Mild O=C(O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@@H]4[C@H]1[C@H]2C[C@@H]35 ZINC000254036070 IC Annotated Mild O=C(O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@H]4[C@@H]1[C@H]2C[C@@H]35 ZINC000254036072 IC Annotated Mild COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@H]4[C@@H]1[C@H]2C[C@@H]35 ZINC000254113696 IC Annotated Mild COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@@H]4[C@H]1[C@H]2C[C@@H]35 ZINC000254113699 IC Annotated Mild COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@@H]4[C@@H]1[C@H]2C[C@@H]35 ZINC000254113702 IC Annotated Mild COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@H]4[C@H]1[C@H]2C[C@@H]35 ZINC000254113705 IC Annotated Mild CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CO[C@@H]2C[C@H](n3ccc(O)nc3=O)O[C@@H]12 ZINC000254128421 IC Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CO[C@@H]2C[C@H](n3ccc(O)nc3=O)O[C@H]12 ZINC000254128423 IC Annotated Anodyne CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(O)nc3=O)O[C@H]12 ZINC000254128424 IC Annotated Anodyne O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NC[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O ZINC000254130906 IC Annotated Anodyne O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O ZINC000254130910 IC Annotated Anodyne O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NC[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O ZINC000254130912 IC Annotated Anodyne C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000025992345 IC Annotated Anodyne CCN[C@@H]1[C@@H]2C[C@@H]3[C@H]4O[C@H]4C[C@H](OC(C)=O)[C@@]31[C@@H]1C[C@@H]3[C@@H](OC)C[C@@]2(O)[C@@]1(O)[C@H]3OC ZINC000255197437 IC Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)C/C(C)=C\[C@H]2OC(=O)[C@@]3(C)O[C@@]23[C@H](O)[C@@H]2[C@H](C)C(=O)C[C@@H](O)[C@@]12C ZINC000255200542 IC Annotated Anodyne C[C@]12C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255200794 IC Annotated Anodyne CCN1C[C@]2(COC)C(=O)C=C[C@@]34[C@H]5C[C@H]6[C@@H](OC)C[C@@](O)([C@@H]5[C@H]6O)[C@@H]([C@H](OC)[C@@H]32)[C@@H]14 ZINC000255202815 IC Annotated Mild C[C@]12C[C@H](O)[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255213800 IC Annotated Anodyne CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6O)[C@@H]([C@@H](OC(C)=O)[C@@H]32)[C@@H]14 ZINC000255214269 IC Annotated Anodyne C=C1[C@@H]2C[C@H](O)[C@H]3[C@]45CCCC(C)(C)[C@H]4[C@H](OC(C)=O)[C@@](O)(O[C@@H]5OC)[C@@]3([C@@H]1O)[C@@H]2O ZINC000255225760 IC Annotated Mild 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]2CC[C@@H](O)[C@@H](O)[C@@H]2[C@H]1O ZINC000255226609 IC Annotated Anodyne CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H]([C@@H](O)[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000255247933 IC Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2O ZINC000255259310 IC Annotated Anodyne COC[C@@H]1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@@H]2OC ZINC000255259342 IC Annotated Anodyne C[C@@H](O)C(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H]([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000255259941 IC Annotated Anodyne CC(=O)O[C@H]1[C@H](O)[C@]2(C)CC[C@H](O)[C@]34[C@H](O)[C@@H]5C(=O)[C@@]3(C)[C@]13C(C)(C)[C@@H]5[C@@H](OC(C)=O)[C@@]243 ZINC000255262755 IC Annotated Anodyne CO[C@H]1[CH][C@@H]2[C@@H](O)[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 ZINC000255263293 IC Annotated Anodyne CO[C@H]1[C@H](OC)[CH][C@H]2[C@H](O)[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]1OC ZINC000255263294 IC Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3C[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(O)[C@H]1[C@H]2O ZINC000255264805 IC Annotated Anodyne CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)[C@H](O)[C@@H](O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O ZINC000255264827 IC Annotated Anodyne CCC(=O)O[C@@H]1[C@@H](O)[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2C[C@H](O)C(C)(C)[C@]21O)[C@@H]3O ZINC000255271161 IC Annotated Anodyne O=C(O)/C=C1/C[C@@H]2[C@@H]3C[C@@]1(O)[C@H]1CCC[N@@+]31[C@H]1[C@@H]3C[C@@]4(OC(=O)C=C4[C@@H]21)[C@H]1CCCN31 ZINC000255275622 IC Annotated Bother C[C@@H](O)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000255282252 IC Annotated Anodyne C[C@H](O)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000255282255 IC Annotated Anodyne COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]12[C@@H](O)CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@@H]2OC ZINC000255285106 IC Annotated Anodyne CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(O)[C@@H](C[C@H](O)C2(C)C)[C@](C)(O)[C@@H]2CC[C@@H]3[C@@H](O)[C@]12C[C@@]3(C)O ZINC000255287925 IC Annotated Anodyne CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(O)[C@@H](C[C@H](O)C2(C)C)[C@](C)(O)[C@@H]2CC[C@@H]3[C@H](O)[C@]12C[C@@]3(C)O ZINC000255287926 IC Annotated Anodyne C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]45CCCC(C)(C)[C@H]4[C@H](O)[C@@](O)(O[C@@H]5OC)[C@@]3([C@@H]1O)[C@@H]2O ZINC000255288028 IC Annotated Mild CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@@]2(C)[C@]12CO2 ZINC000257502845 IC Annotated Anodyne CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@@]2(C)[C@@]12CO2 ZINC000257502846 IC Annotated Anodyne CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2 ZINC000257502847 IC Annotated Anodyne CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2 ZINC000257502848 IC Annotated Anodyne COc1cc([C@@H]2[C@@]3(O)C[C@H]4C[C@@]2(O)[C@@](O)(C(=O)O4)[C@@H]3C(=O)c2ccccc2)oc(=O)c1 ZINC000257558265 IC Annotated Anodyne COc1cc([C@@H]2[C@@]3(O)C[C@H]4C[C@@]2(O)[C@@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1 ZINC000257558266 IC Annotated Anodyne COc1cc([C@@H]2[C@@]3(O)C[C@H]4C[C@@]2(O)[C@](O)(C(=O)O4)[C@@H]3C(=O)c2ccccc2)oc(=O)c1 ZINC000257558267 IC Annotated Anodyne COc1cc([C@@H]2[C@@]3(O)C[C@H]4C[C@@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1 ZINC000257558268 IC Annotated Anodyne Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](CO)C[S@@](=O)CSC1CCCCC1 ZINC000026162524 IC Annotated Anodyne Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](CO)C[S@](=O)CSC1CCCCC1 ZINC000026162532 IC Annotated Anodyne CCOC(=O)COCC(=O)N1CCC2(CC1)CCN(c1ccc(C(=N)NO)cc1)C2=O ZINC000026172829 IC Annotated Anodyne C=CCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O ZINC000026173105 IC Annotated Mild CC(=O)N1CCN(C(=S)SCC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3S2)CC1 ZINC000026276109 IC Annotated Anodyne N[C@@H](Cc1ccccc1)C(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000026288491 IC Annotated Anodyne N[C@H](Cc1ccccc1)C(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000026288497 IC Annotated Anodyne N[C@@H](Cc1ccccc1)C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000026288502 IC Annotated Anodyne N[C@H](Cc1ccccc1)C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000026288507 IC Annotated Anodyne CS[C@@H]1O[C@@H]([C@@H](NC(=O)[C@H]2C[C@@H](C(C)(C)C)CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026292014 IC Annotated Reactive CS[C@H]1O[C@@H]([C@@H](NC(=O)[C@H]2C[C@@H](C(C)(C)C)CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026292019 IC Annotated Reactive CS[C@@H]1O[C@H]([C@@H](NC(=O)[C@H]2C[C@@H](C(C)(C)C)CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026292024 IC Annotated Reactive CS[C@H]1O[C@H]([C@@H](NC(=O)[C@H]2C[C@@H](C(C)(C)C)CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026292028 IC Annotated Reactive CCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)C1 ZINC000026292033 IC Annotated Reactive CCCC[C@H]1CCN[C@@H](C(=O)N[C@@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)C1 ZINC000026292038 IC Annotated Reactive CCCC[C@H]1CCN[C@@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000026292043 IC Annotated Reactive CCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000026292048 IC Annotated Reactive CS[C@@H]1O[C@@H]([C@@H](NC(=O)[C@@H]2C[C@H](C(C)(C)C)CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026375772 IC Annotated Reactive CS[C@H]1O[C@@H]([C@@H](NC(=O)[C@@H]2C[C@H](C(C)(C)C)CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026375773 IC Annotated Reactive CS[C@@H]1O[C@H]([C@@H](NC(=O)[C@@H]2C[C@H](C(C)(C)C)CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026375775 IC Annotated Reactive CS[C@H]1O[C@H]([C@@H](NC(=O)[C@@H]2C[C@H](C(C)(C)C)CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026375777 IC Annotated Reactive CCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)C1 ZINC000026375778 IC Annotated Reactive CCCC[C@@H]1CCN[C@H](C(=O)N[C@@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)C1 ZINC000026375780 IC Annotated Reactive CCCC[C@@H]1CCN[C@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000026375781 IC Annotated Reactive CCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)C1 ZINC000026375783 IC Annotated Reactive Cn1ccnc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2CC1 ZINC000026376484 IC Annotated Anodyne CS(=O)(=O)N(N(CCCl)S(=O)(=O)c1ccc(Cl)cc1)S(C)(=O)=O ZINC000026377286 IC Annotated Reactive CO[C@@H]1C[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H](CNC(=O)N(CCCl)N=O)O1 ZINC000026378508 IC Annotated Reactive CO[C@H]1C[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H](CNC(=O)N(CCCl)N=O)O1 ZINC000026378511 IC Annotated Reactive CO[C@@H]1C[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H](CNC(=O)N(CCCl)N=O)O1 ZINC000026378513 IC Annotated Reactive CO[C@H]1C[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H](CNC(=O)N(CCCl)N=O)O1 ZINC000026378516 IC Annotated Reactive CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nnn(CC)c2=O)CC1 ZINC000026390941 IC Annotated Anodyne CSCC[C@@H](NC(=O)[C@@H]1CC=CCN1C(=O)[C@H](NC[C@H](N)CS)C(C)C)C(=O)O ZINC000026396599 IC Annotated Mild CN(C)CCNc1ccc(NCCNCCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000026404094 IC Annotated Clean C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nncn4C)C3)[C@H](C)[C@H]12 ZINC000026466863 IC Annotated Anodyne CSCC[C@@H](NC(=O)[C@H]1CC=CCN1C(=O)[C@H](NC[C@H](N)CS)C(C)C)C(=O)O ZINC000026472101 IC Annotated Mild O=C(O)CN(CCN(CC(=O)O)[C@@H](Cc1ccc(N=C=S)cc1)C(=O)O)CC(=O)O ZINC000026483243 IC Annotated Reactive O=C(O)CN(CCN(CC(=O)O)[C@H](Cc1ccc(N=C=S)cc1)C(=O)O)CC(=O)O ZINC000026483249 IC Annotated Reactive COC(=O)CN1CCN(C[C@@H]2CN(c3ccc(C(=N)NC(=O)OC)cc3)C(=O)O2)CC1 ZINC000026497999 IC Annotated Anodyne COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@@H]1[C@H]2C[C@@H]35 ZINC000261169695 IC Annotated Mild COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@@H]4[C@H]1[C@H]2C[C@@H]35 ZINC000261169698 IC Annotated Mild COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@@H]4[C@@H]1[C@H]2C[C@@H]35 ZINC000261169701 IC Annotated Mild COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@H]1[C@H]2C[C@@H]35 ZINC000261169704 IC Annotated Mild C=CCN1[C@@H](C(=O)OC)CN(Cc2cn(Cc3ccc(OC)cc3)nn2)CCS1(=O)=O ZINC000263590589 IC Annotated Mild C=CCN1[C@@H](C(=O)OC)CN(Cc2cn(Cc3ccc(C)cc3)nn2)CCS1(=O)=O ZINC000263590690 IC Annotated Mild CCCN1CCS(=O)(=O)N(Cc2cn(Cc3ccc(F)cc3)nn2)[C@@H](C(=O)OC)C1 ZINC000263590989 IC Annotated Anodyne O=c1c2ccccc2nc(-c2ccccc2Cl)n1NC[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O ZINC000263606999 IC Annotated Anodyne O=c1c2ccccc2nc(-c2ccccc2Cl)n1NC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O ZINC000263607000 IC Annotated Anodyne O=c1c2ccccc2nc(-c2ccccc2Cl)n1NC[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O ZINC000263607001 IC Annotated Anodyne O=C1c2cccc(O)c2-c2nn(CCNCCO)c3ccc(NCCNCCO)c1c23 ZINC000026570312 IC Annotated Clean O=C(O)COc1ccc(C(=O)CNC(=O)c2cc3c(s2)CNCC3)cc1OCC(=O)O ZINC000026576206 IC Annotated Anodyne COC(=O)[C@H](CCSC)NC(=O)c1cccc(CNC(=O)[C@H](CS)NC(C)=O)c1 ZINC000026576223 IC Annotated Mild O=C(O)COc1ccc(C(=O)CNC(=O)c2cc3c(s2)CCNC3)c(OCC(=O)O)c1 ZINC000026576364 IC Annotated Anodyne O=C(O)COc1ccc(C(=O)CNC(=O)c2cc3c(s2)CNC3)cc1OCC(=O)O ZINC000026576690 IC Annotated Anodyne O=C(O)COc1cnc(C(=O)CNC(=O)c2cc3c(s2)CCNC3)cc1OCC(=O)O ZINC000026577785 IC Annotated Anodyne O=C(O)COc1cc(OCC(=O)O)cc(C(=O)CNC(=O)c2cc3c(s2)CCNC3)c1 ZINC000026578018 IC Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(O)no4)CC3)c(F)c2)C(=O)O1 ZINC000026639429 IC Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C/c4cc(CO)no4)C3)[C@H](C)[C@H]12 ZINC000026674226 IC Annotated Anodyne NC(N)=NCCC[C@H](NC(=O)OCCCCCn1cnc2c(S)ncnc21)C(=O)O ZINC000026727849 IC Annotated Mild NC(N)=NCCC[C@@H](NC(=O)OCCCCCn1cnc2c(S)ncnc21)C(=O)O ZINC000026733821 IC Annotated Mild C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1Cl ZINC000026738630 IC Annotated Mild C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)c(F)c1F ZINC000026740636 IC Annotated Mild C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)c(Cl)c1 ZINC000026741855 IC Annotated Mild C=CCOc1cc(F)c(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1F ZINC000026748396 IC Annotated Mild C=CCOc1c(F)cc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1F ZINC000026749069 IC Annotated Mild C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1CNCC ZINC000026749640 IC Annotated Mild CC(=O)NC[C@H]1CN(c2ccc(C3=NO[C@@H](C(=O)N4CCOCC4)C3)c(F)c2)C(=O)O1 ZINC000026831159 IC Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(C3=NO[C@H](C(=O)N4CCOCC4)C3)c(F)c2)C(=O)O1 ZINC000026831163 IC Annotated Anodyne Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](CO)C[S@@](=O)CSCc1ccccc1 ZINC000026989095 IC Annotated Anodyne Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@H](CO)C[S@@](=O)CSCc1ccccc1 ZINC000026989103 IC Annotated Anodyne Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](CO)C[S@](=O)CSCc1ccccc1 ZINC000026989110 IC Annotated Anodyne Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@H](CO)C[S@](=O)CSCc1ccccc1 ZINC000026989117 IC Annotated Anodyne C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@@H](c4ccc(F)cc4)O[C@H]32)c2nc(N)[nH]c(=O)c21 ZINC000027179749 IC Annotated Mild C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3OC(CCC)(CCC)O[C@H]32)c2nc(N)[nH]c(=O)c21 ZINC000027180615 IC Annotated Mild CCC[C@H](NC(=O)[C@H](CCC)NC(=O)[C@@H](NC)C(C)C)C(=O)N[C@H](C)P(=O)(O)O ZINC000027319564 IC Annotated Anodyne CCC[C@H](NC)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCC)C(=O)N[C@H](C)P(=O)(O)O ZINC000027319581 IC Annotated Anodyne CC1=C(C(=O)c2ccccc2)N2C(=O)[C@H](Cl)[C@@H]2S(=O)(=O)[C@@H]1Sc1nnnn1C ZINC000027322609 IC Annotated Reactive COC(=S)NNC[C@H]1CN(c2ccc(OCCN3CCOCC3)c(F)c2)C(=O)O1 ZINC000027420709 IC Annotated Anodyne CO[C@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@]1(C)I ZINC000027433456 IC Annotated Clean CO[C@H]1N([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@]1(C)I ZINC000027433461 IC Annotated Clean CO[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@]1(C)I ZINC000027433466 IC Annotated Clean CO[C@@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@@]1(C)I ZINC000027435282 IC Annotated Clean C#C[C@H](CC(=O)OCC)NC(=O)CN1CCc2cc(F)c(N3CCNCC3)cc2C1=O ZINC000027522277 IC Annotated Mild C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)NC1(CO)CCCC1 ZINC000027564505 IC Annotated Anodyne C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N[C@@H]1CCCC[C@H]1O ZINC000027618749 IC Annotated Anodyne C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N1CCCC[C@@H]1CO ZINC000027622770 IC Annotated Anodyne C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N1CCCC[C@H]1CO ZINC000027622777 IC Annotated Anodyne C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N1CCC[C@H]1C(=O)O ZINC000027626443 IC Annotated Anodyne CN(C)CCn1nc2c3c(c(NCCN(CCO)CCO)ccc31)C(=O)c1ccncc1-2 ZINC000027635033 IC Annotated Clean CN(C)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)C(Cl)Cl)cn2C)cn1C ZINC000027985959 IC Annotated Reactive CC(=O)NCCSS(=O)(=O)CCCCCS(=O)(=O)SCCNC(C)=O ZINC000028011490 IC Annotated Reactive COc1ccccc1CCNS(=O)(=O)NS(=O)(=O)NCCc1ccccc1OC ZINC000028017579 IC Annotated Anodyne C#C[C@H](CC(=O)OCC)NC(=O)CN1CCc2ccc(N3CCNCC3)c(Cl)c2C1=O ZINC000028098384 IC Annotated Mild CC(C)[C@H](NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C)C(=O)O ZINC000028100933 IC Annotated Anodyne CC(C)[C@H](NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C)C(=O)O ZINC000028100939 IC Annotated Anodyne O[C@@H]1CO[C@@H]2[C@H]1O[C@H]1[C@]3(CO[C@H]4[C@H]3OC[C@H]4O)Nc3ccccc3[C@]21Nc1ccccc1 ZINC000028133936 IC Annotated Anodyne O[C@@H]1CO[C@@H]2[C@H]1O[C@H]1[C@]3(CO[C@@H]4[C@H](O)CO[C@@H]43)Nc3ccccc3[C@]21Nc1ccccc1 ZINC000028133941 IC Annotated Anodyne O[C@@H]1CO[C@@H]2[C@H]1OC[C@@]21Nc2ccccc2[C@]2(Nc3ccccc3)[C@@H]3OC[C@@H](O)[C@@H]3O[C@@H]12 ZINC000028133947 IC Annotated Anodyne O[C@@H]1CO[C@@H]2[C@H]1O[C@H]1[C@]3(CO[C@H]4[C@H](O)CO[C@@H]43)Nc3ccccc3[C@]21Nc1ccccc1 ZINC000028133954 IC Annotated Anodyne N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/C(F)(F)F)OC[C@H]12)c1ccc(O)cc1 ZINC000028223516 IC Annotated Anodyne CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C)/C(=C/C(=O)OC)S[C@@H]12)c1ccco1 ZINC000028233556 IC Annotated Mild CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)/C(=C/C(=O)OC)S[C@@H]12)c1ccco1 ZINC000028233560 IC Annotated Mild CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C)/C(=C/C(=O)OC)S[C@H]12)c1ccco1 ZINC000028233565 IC Annotated Mild CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)/C(=C/C(=O)OC)S[C@H]12)c1ccco1 ZINC000028233568 IC Annotated Mild COP(=O)(N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC ZINC000028257918 IC Annotated Anodyne COP(=O)(N[C@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC ZINC000028257925 IC Annotated Anodyne C[n+]1ccc(CN2CCC(COc3ccc4c(c3)CN(C(=N)N)CC4)(C(=O)O)CC2)nc1 ZINC000028358028 IC Annotated Anodyne CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1 ZINC000028564555 IC Annotated Anodyne CNC(=O)[C@H]1CCCCNC(=O)CC[C@@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1 ZINC000028564557 IC Annotated Anodyne CNC(=O)[C@H]1CCCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1 ZINC000028564559 IC Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/C(=O)O)CC3)c(F)c2)C(=O)O1 ZINC000028571072 IC Annotated Anodyne C[C@H]1C(c2cn3cnc(C(=O)[C@@H]4CCCN4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000028640063 IC Annotated Anodyne CC(=O)O[C@H]1O[C@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@H]1O ZINC000028652340 IC Annotated Anodyne in-vitro biogenic [N-]=[N+]=NC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](N=[N+]=[N-])C[C@H]2N=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O ZINC000028653610 IC Annotated Clean O=C1c2c(O)ccc(O)c2-c2nn(CCNCCO)c3ccc(NCCNCCO)c1c23 ZINC000028756948 IC Annotated Clean CN1CCN(c2ccc3c4c(nn3CCNCCO)-c3c(O)ccc(O)c3C(=O)c24)CC1 ZINC000028757192 IC Annotated Anodyne NCCNCCNc1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13 ZINC000028757788 IC Annotated Clean Cc1c2cc[n+]([C@@H]3O[C@@H](C(N)=O)[C@@H](O)[C@@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 ZINC000028757846 IC Annotated Bother Cc1c2cc[n+]([C@H]3O[C@@H](C(N)=O)[C@@H](O)[C@@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 ZINC000028757847 IC Annotated Bother Cc1c2cc[n+]([C@@H]3O[C@H](C(N)=O)[C@@H](O)[C@@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 ZINC000028757849 IC Annotated Bother Cc1c2cc[n+]([C@H]3O[C@H](C(N)=O)[C@@H](O)[C@@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12 ZINC000028757850 IC Annotated Bother C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761016 IC Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761018 IC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761020 IC Annotated Anodyne C[C@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761022 IC Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OCCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761653 IC Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OCCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761655 IC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761657 IC Annotated Anodyne C[C@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761659 IC Annotated Anodyne CC(=O)Nc1nc(Cc2nnc(SCc3nnc(S)n3N)n2NC(C)=O)cs1 ZINC000028817002 IC Annotated Anodyne O=C(O)Cn1c(=O)c2ccccc2n(Cc2nc3ccccc3n2CCn2cnnn2)c1=O ZINC000028824526 IC Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NC(=O)[C@@H](O)CO)n[nH]c2-3)C(=O)O1 ZINC000028950293 IC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965356 IC Annotated Mild Cn1cnc(S(=O)(=O)N[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965361 IC Annotated Mild COC(=O)N1c2ccccc2[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000028970039 IC Annotated Anodyne COC(=O)N1c2ccccc2[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000028970044 IC Annotated Anodyne O=C(O)CCCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)[C@H]([C@H](O)[C@@H]3O[C@@H]32)[C@H]1O ZINC000028974166 IC Annotated Anodyne CS[C@H]1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]2CCC2CCC2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O ZINC000029048423 IC Annotated Reactive CS[C@H]1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]2CCCC2CC2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O ZINC000029050595 IC Annotated Reactive O=[N+]([O-])c1ccc2c(c1)CN(c1ncnc3c1nc1n3[C@@H]3O[C@H](CO1)[C@@H](O)[C@H]3O)CC2 ZINC000029057306 IC Annotated Bother Cc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)c(C)c1 ZINC000029124787 IC Annotated Mild N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2cccc(Cl)c2)C1 ZINC000029125173 IC Annotated Mild CCOc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1 ZINC000029125312 IC Annotated Mild COc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1 ZINC000029125314 IC Annotated Mild COCCOCC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000029127206 IC Annotated Clean C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cn5[n+](c4)CCC5)C3)[C@H](C)[C@H]12 ZINC000029211250 IC Annotated Anodyne O=S1(=O)c2ccccc2-c2nn(CCNCCO)c3ccc(NCCNCCO)c1c23 ZINC000029324081 IC Annotated Anodyne CCCN(CC)c1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O ZINC000029325874 IC Annotated Clean CCCCCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O ZINC000029333557 IC Annotated Anodyne C/C(=C\c1ccc(OC2CCCC2)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000029333849 IC Annotated Anodyne C/C(=C\c1ccc(Cc2ccccc2)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000029335787 IC Annotated Anodyne Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)NCCC(=O)NCc1ccc(Br)cc1 ZINC000029339832 IC Annotated Anodyne CC(C)[C@@H](N)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029408231 IC Annotated Anodyne CC(C)[C@@H](N)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029408236 IC Annotated Anodyne O=S(=O)(O)OC[C@H]1OCC[C@@H](OCCCOc2ccccc2)[C@H]1OS(=O)(=O)O ZINC000029410574 IC Annotated Anodyne CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CN)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029481918 IC Annotated Anodyne CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CN)[C@H](C)[C@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029481921 IC Annotated Anodyne CC(C)C(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CN)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029487294 IC Annotated Anodyne CC(C)C(=O)OCOC(=O)C1=C(S[C@H]2CCO[C@@H]2CN)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029487297 IC Annotated Anodyne CC(C)C(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@H]2CN)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029487300 IC Annotated Anodyne CC(C)C(=O)OCOC(=O)C1=C(S[C@H]2CCO[C@H]2CN)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029487303 IC Annotated Anodyne N#Cc1c(C(=O)NCCN(CCO)C[C@@H](O)Cn2ccnc2[N+](=O)[O-])cn2ccccc12 ZINC000029563118 IC Annotated Mild N#Cc1c(C(=O)NCCN(CCO)C[C@H](O)Cn2ccnc2[N+](=O)[O-])cn2ccccc12 ZINC000029563122 IC Annotated Mild O=C(Cc1noc(C(Cl)(Cl)Cl)n1)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12 ZINC000029570387 IC Annotated Anodyne Cc1cn([C@@H]2C[C@@H]3N[P@](=O)(N(CCCl)CCCl)NC[C@@H]3O2)c(O)nc1=O ZINC000299804424 IC Annotated Reactive Cc1cn([C@@H]2C[C@@H]3N[P@@](=O)(N(CCCl)CCCl)NC[C@H]3O2)c(O)nc1=O ZINC000299804425 IC Annotated Reactive Cc1cn([C@@H]2C[C@@H]3N[P@](=O)(N(CCCl)CCCl)NC[C@H]3O2)c(O)nc1=O ZINC000299804426 IC Annotated Reactive C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299804492 IC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@@H]1O ZINC000299804493 IC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O ZINC000299804494 IC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O ZINC000299804495 IC Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(F)cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000299804797 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(F)cc4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000299804798 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4cccs4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000299805785 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4cccs4)C3=O)N1C[C@H]1N[C@H]12 ZINC000299805786 IC Annotated Mild O[C@@H]1CO[C@@H]2[C@@H]1OC[C@@]21Nc2ccccc2[C@]2(Nc3ccccc3)[C@@H]3OC[C@@H](O)[C@H]3O[C@H]12 ZINC000299805983 IC Annotated Anodyne O[C@@H]1CO[C@@H]2[C@H]1O[C@@H]1[C@]3(CO[C@H]4[C@H]3OC[C@H]4O)Nc3ccccc3[C@]21Nc1ccccc1 ZINC000299805984 IC Annotated Anodyne O[C@@H]1CO[C@@H]2[C@@H]1OC[C@@]21Nc2ccccc2[C@]2(Nc3ccccc3)[C@@H]3OC[C@@H](O)[C@H]3O[C@@H]12 ZINC000299805985 IC Annotated Anodyne CC(=O)OC[C@@H]1C[C@@H](n2cc(I)c(O)nc2=O)C[C@H]1OC(C)=O ZINC000299807723 IC Annotated Anodyne CC(=O)OC[C@@H]1C[C@H](n2cc(I)c(O)nc2=O)C[C@H]1OC(C)=O ZINC000299807726 IC Annotated Anodyne O=c1nc(O)c(Br)cn1[C@@H]1O[C@H](CO)[C@H](N(O)Cc2ccc(F)cc2)[C@H]1O ZINC000299816460 IC Annotated Anodyne O=c1nc(O)c(Br)cn1[C@@H]1O[C@H](CO)[C@@H](N(O)Cc2ccc(F)cc2)[C@H]1O ZINC000299816461 IC Annotated Anodyne O=c1nc(O)c(Br)cn1[C@@H]1O[C@H](CO)[C@H](N(O)Cc2ccc(F)cc2)[C@@H]1O ZINC000299816462 IC Annotated Anodyne C[C@@H]1O[C@@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@@H](O)[C@@]1(O)[C@@H](C)O2 ZINC000299822379 IC Annotated Mild CCCN(CCC)Cc1c(O)c(OC)c(O)c2c1C(=O)O[C@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000299824262 IC Annotated Clean C=C(C)[C@@H]1CC=C(CN(OC)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)N(C)N=O)CC1 ZINC000299830176 IC Annotated Reactive C=CCOC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N(CC1=CC[C@@H](C(=C)C)CC1)OC ZINC000299834796 IC Annotated Mild C=CCOC(=O)N[C@H]1[C@@H](N(CC2=CC[C@@H](C(=C)C)CC2)OC)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000299834800 IC Annotated Mild C=CCOC(=O)NC[C@H]1O[C@H](N(CC2=CC[C@@H](C(=C)C)CC2)OC)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299836347 IC Annotated Mild C=CCOC(=O)NC[C@H]1O[C@@H](N(CC2=CC[C@@H](C(=C)C)CC2)OC)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299836348 IC Annotated Mild C=CCNC(=S)N/N=C/c1ccc(OCc2ccc3c(c2)=[N+]([O-])C(C)(C)[N+]=3[O-])cc1 ZINC000299839050 IC Annotated Mild C=CCNC(=S)N/N=C\c1ccccc1OCc1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-] ZINC000299839431 IC Annotated Mild C=C[C@@H]1[C@H](O)[C@H](O)[C@@H]2[C@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000299848458 IC Annotated Mild C=C[C@@H]1[C@@H](O)[C@H](O)[C@@H]2[C@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000299848461 IC Annotated Mild C=C[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000299848462 IC Annotated Mild C=C[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000299848465 IC Annotated Mild COC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H]2COC(C(C)C)(C(C)C)O2)[C@H](NC(C)=O)[C@@H](N)[C@H]1F ZINC000299850136 IC Annotated Anodyne C[C@H](C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(Oc2ccc(O)cc2)c1 ZINC000299853072 IC Annotated Anodyne C[C@@H](C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(Oc2ccc(O)cc2)c1 ZINC000299853073 IC Annotated Anodyne C[C@H](C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(Oc2ccc(O)cc2)c1 ZINC000299853074 IC Annotated Anodyne C[C@@H](C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(Oc2ccc(O)cc2)c1 ZINC000299853075 IC Annotated Anodyne C[C@@H]1CCO[C@H]2Cn3cc(C(=O)N[C@@H](O)c4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21 ZINC000299853169 IC Annotated Anodyne C[C@@H]1CCO[C@H]2Cn3cc(C(=O)N[C@H](O)c4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21 ZINC000299853170 IC Annotated Anodyne O=C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cc(-c2ccc(F)cc2F)ccc1O ZINC000299853195 IC Annotated Anodyne CC(C)(C#N)c1cc(C(=O)O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(C(C)(C)C#N)c1 ZINC000299853976 IC Annotated Mild CC(C)(C#N)c1cc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(C(C)(C)C#N)c1 ZINC000299853977 IC Annotated Mild Cn1c([C@@H](O)CCC(=O)O)nc2ccc(N(CCO)CCSC[C@H](N)C(=O)O)cc21 ZINC000299854434 IC Annotated Anodyne Cn1c([C@@H](O)CCC(=O)O)nc2ccc(N(CCO)CCSC[C@@H](N)C(=O)O)cc21 ZINC000299854435 IC Annotated Anodyne Cn1c([C@H](O)CCC(=O)O)nc2ccc(N(CCO)CCSC[C@@H](N)C(=O)O)cc21 ZINC000299854436 IC Annotated Anodyne Cn1c([C@H](O)CCC(=O)O)nc2ccc(N(CCO)CCSC[C@H](N)C(=O)O)cc21 ZINC000299854437 IC Annotated Anodyne NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000299856928 IC Annotated Bother CCOC(=O)[C@@]1(NC(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1(C)C ZINC000299867893 IC Annotated Bother CCOC(=O)[C@]1(NC(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1(C)C ZINC000299867894 IC Annotated Bother CCN(C(=O)CSc1nnc(Cc2ccccc2F)n1N)[C@@H]1CCS(=O)(=O)C1 ZINC000003361444 IC Annotated Anodyne CCCCC[C@@H]1CN[C@H](C(=O)N[C@@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000030691067 IC Annotated Reactive in-man CCCCC[C@H]1CN[C@H](C(=O)N[C@@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000030691071 IC Annotated Reactive in-man CC/C=C\[C@H](OC)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000306146149 IC Annotated Mild CC/C=C/[C@H](OC)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@H]2O ZINC000306146150 IC Annotated Mild CC/C=C/[C@H](OC)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000306146151 IC Annotated Mild CC/C=C\[C@H](OC)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@H]2O ZINC000306146152 IC Annotated Mild C[C@H](C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc([C@@H](O)c2ccccc2)c1 ZINC000306146676 IC Annotated Anodyne C[C@@H](C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc([C@H](O)c2ccccc2)c1 ZINC000306146677 IC Annotated Anodyne C[C@@H](C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc([C@@H](O)c2ccccc2)c1 ZINC000306146678 IC Annotated Anodyne C[C@H](C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc([C@H](O)c2ccccc2)c1 ZINC000306146679 IC Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](O)C(C)=C1C(=O)[C@H]3O[C@@]3(C)[C@@H]12 ZINC000031165870 IC Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](O)C(C)=C1C(=O)[C@H]3O[C@@]3(C)[C@H]12 ZINC000031165874 IC Annotated Mild O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cc(-c2ccc(F)cc2F)ccc1O ZINC000031490766 IC Annotated Anodyne C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H](O)[C@H]4O[C@@]34C)[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12 ZINC000031723296 IC Annotated Mild CC(=O)O[C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](OC(C)=O)[C@@H]1OC(C)=O)OCO4 ZINC000031820174 IC Annotated Anodyne C#CCn1c(=O)c(I)cn(/C(=C/C(=O)OCC)C(=O)OCC)c1=O ZINC000031904744 IC Annotated Mild CC(C)[C@H](C(=O)O)[C@H]1[C@H](NS(C)(=O)=O)CCN1C(=O)c1coc(CN2CCCC2)n1 ZINC000031976729 IC Annotated Anodyne C=C(C(=O)O[C@H]1C[C@]2(C)[C@H]([C@@H](C=O)CC[C@H]2O)[C@H]2OC(=O)C(=C)[C@H]12)[C@H](O)COC(C)=O ZINC000032297053 IC Annotated Mild C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)[C@@H](C)CC)[C@H](OC(=O)[C@H](C)CC)[C@@H]1O ZINC000032303218 IC Annotated Anodyne biogenic CC/N=C(/O)[C@@H]1O[C@H](n2cnc3c(N)nc(NCCc4ccccc4)nc32)[C@H](O)[C@H]1O ZINC000328577352 IC Annotated Mild CC/N=C(/O)[C@@H]1O[C@H](n2cnc3c(N)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O ZINC000328577353 IC Annotated Mild CC(C)c1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1 ZINC000033361244 IC Annotated Reactive CCOc1ccccc1/C=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC1 ZINC000033361986 IC Annotated Reactive CCc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1 ZINC000033361999 IC Annotated Reactive CCOC(=O)/C=c1/s/c(=C\c2ccc(C#N)cc2)c(=O)n1CC(=O)NCc1ccco1 ZINC000033527719 IC Annotated Mild NC(=O)COc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)cc1 ZINC000033629388 IC Annotated Reactive CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2 ZINC000033650248 IC Annotated Anodyne CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)C(O)=N[C@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000033965105 IC Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@@H](O)[C@H]4O[C@@]34C)[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12 ZINC000034072817 IC Annotated Mild CCOC(=O)Cc1c(O)n(Cc2ccccc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C ZINC000034168929 IC Annotated Anodyne CN1C(=O)CN(NC(=O)C2=C(O)c3ccc(Br)cc3S(=O)(=O)N2)C1=S ZINC000034172734 IC Annotated Anodyne COc1cc([C@H]2[C@@]3(O)C[C@H]4C[C@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1 ZINC000034527669 IC Annotated Anodyne NC1=N[C@@H]2c3c([nH]c(Br)c3Br)C(=O)N3C[C@H](Cl)[C@H](O)[C@]23N1 ZINC000034603041 IC Annotated Reactive NC1=N[C@@H]2c3c([nH]c(Br)c3Br)C(=O)N3C[C@H](Cl)[C@H](O)[C@@]23N1 ZINC000034603043 IC Annotated Reactive NS(=O)(=O)c1cc(S(N)(=O)=O)c(NSC(=S)N2CCOCC2)cc1Cl ZINC000034717885 IC Annotated Anodyne CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)O)N[C@H](CCc2ccccc2)C(=O)N1 ZINC000034801770 IC Annotated Anodyne CNC(=O)[C@H]1CCCCNC(=O)CC[C@H](C(=O)O)N[C@H](CCc2ccccc2)C(=O)N1 ZINC000034801771 IC Annotated Anodyne CNC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](C(=O)O)N[C@H](CCc2ccccc2)C(=O)N1 ZINC000034801772 IC Annotated Anodyne CNC(=O)[C@H]1CCCCNC(=O)CC[C@@H](C(=O)O)N[C@H](CCc2ccccc2)C(=O)N1 ZINC000034801773 IC Annotated Anodyne Cc1sc2ncn(CC(=O)N3CCCC3)c(=O)c2c1S(=O)(=O)N1CCN(C)CC1 ZINC000034860339 IC Annotated Anodyne CC(C)[C@H](C(=O)O)[C@@H]1[C@@H](NS(C)(=O)=O)CCN1C(=O)c1coc(CN2CCCC2)n1 ZINC000003581407 IC Annotated Anodyne in-vitro C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(S[C@H]3CNC(=O)C3)[C@H](C)[C@H]12 ZINC000003797810 IC Annotated Anodyne in-man CO[C@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@]1(C)I ZINC000003807958 IC Annotated Clean CC(=O)Oc1cc(C=O)cc2c1[C@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@@H]1N2C(C)=O ZINC000003914170 IC Annotated Anodyne CC1(C)O[C@H]2[C@H](Br)[C@@H](Br)CO[C@@]2(COS(N)(=O)=O)O1 ZINC000003916153 IC Annotated Reactive CC(/C=C/[C@@]1(O)[C@](C)(CO)CCC[C@@]1(C)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)=C\C(=O)O ZINC000003927163 IC Annotated Anodyne N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)Cc2nnnn2-3)cc1 ZINC000003932755 IC Annotated Anodyne CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(NC(=N)N)cc2)=NO1)C(=O)O ZINC000003936862 IC Annotated Anodyne CO[C@@H]1[C@H](OC(=O)NC(=O)c2ccccc2)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@@]1(C)CO1 ZINC000003946253 IC Annotated Anodyne O=C(CCCN1C(=O)c2cccnc2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1 ZINC000003959093 IC Annotated Anodyne CC(C)(C)OC(=O)NCC(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000003960112 IC Annotated Anodyne CN(c1cc2cc(c1)C(=O)N[C@H](CO)Cc1cccc(c1)OCCNC2=O)S(C)(=O)=O ZINC000003962488 IC Annotated Anodyne C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H]1[C@H](OC(=O)[C@@](C)(O)CC)[C@H](C(=C)C=O)[C@@]2(C)[C@@H]1CO1 ZINC000035086402 IC Annotated Reactive C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H]1[C@H](OC(=O)[C@](C)(O)CC)[C@H](C(=C)C=O)[C@@]2(C)[C@@H]1CO1 ZINC000035086403 IC Annotated Reactive C=C(C(=O)O)[C@H]1[C@@H](OC(=O)/C(=C/CO)CO)C[C@](C)(O)[C@@H]2C[C@H](OC(C)=O)C(C)=C[C@@H]12 ZINC000035454629 IC Annotated Mild C=C(C(=O)O)[C@H]1[C@@H](OC(=O)/C(=C/CO)CO)C[C@](C)(O)[C@@H]2C[C@H](OC(C)=O)C(C)=C[C@H]12 ZINC000035454632 IC Annotated Mild C=C(C(=O)O)[C@H]1[C@@H](OC(=O)/C(=C/CO)CO)C[C@](C)(O)[C@H]2C[C@H](OC(C)=O)C(C)=C[C@@H]12 ZINC000035454635 IC Annotated Mild C=C(C(=O)O)[C@H]1[C@@H](OC(=O)/C(=C/CO)CO)C[C@](C)(O)[C@H]2C[C@H](OC(C)=O)C(C)=C[C@H]12 ZINC000035454637 IC Annotated Mild CC[C@@H](C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(C)CC3)c2c1=O ZINC000036067293 IC Annotated Anodyne CC[C@H](C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(C)CC3)c2c1=O ZINC000036067294 IC Annotated Anodyne COC(=O)C(CCCS(C)(=O)=O)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC ZINC000036179201 IC Annotated Anodyne NCCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)NCC(=O)N2[C@@H]1c1cccc(OCCO)c1 ZINC000036376668 IC Annotated Anodyne CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)O)[C@H](c3cccc(OCCO)c3)N2C1=O ZINC000036376698 IC Annotated Anodyne O=C(NCc1ccc(F)cc1)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1cccc(OCCO)c1 ZINC000036376760 IC Annotated Anodyne CO[C@H]1O[C@@H](OC)[C@@H](O)[C@@]1(O)CC[C@@]1(O)[C@H](C)C[C@@H](O)[C@@H]2[C@@](C)(CO)CCC[C@]21C ZINC000036378630 IC Annotated Anodyne CO[C@H]1O[C@@H](OC)[C@@H](O)[C@@]1(O)CC[C@@]1(O)[C@H](C)C[C@@H](O)[C@H]2[C@@](C)(CO)CCC[C@]21C ZINC000036378631 IC Annotated Anodyne CO[C@H]1O[C@@H](OC)[C@@H](O)[C@]1(O)CC[C@@]1(O)[C@H](C)C[C@@H](O)[C@@H]2[C@@](C)(CO)CCC[C@]21C ZINC000036378632 IC Annotated Anodyne CO[C@H]1O[C@@H](OC)[C@@H](O)[C@]1(O)CC[C@@]1(O)[C@H](C)C[C@@H](O)[C@H]2[C@@](C)(CO)CCC[C@]21C ZINC000036378633 IC Annotated Anodyne O=C(C[C@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCN1CCOCC1 ZINC000036383269 IC Annotated Anodyne O=C(C[C@@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCN1CCOCC1 ZINC000036383270 IC Annotated Anodyne Cc1nc(NC(=O)CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)sc1C ZINC000036419402 IC Annotated Mild COC(=O)N1c2ccccc2[C@@]23CCN4CC[C@H](O)[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43 ZINC000036454748 IC 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]1O ZINC000036472683 IC Annotated Anodyne C[C@H]1CCCCN1[N+](=O)NOc1cc(ON[N+](=O)N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000377814547 IC Annotated Bother C[C@@H]1CCCCN1[N+](=O)NOc1cc(ON[N+](=O)N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000377814548 IC Annotated Bother CO[C@@]12[C@H](COC(N)=O)c3c(O)c(N=C4C=CC(=O)C=C4)c(C)c(O)c3N1C[C@@H]1N[C@@H]12 ZINC000038144775 IC Annotated Mild COC1=C(Cc2ccccc2)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21 ZINC000038150112 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccc4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000038150258 IC Annotated Mild CO[C@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(O)=NC(=O)[C@]1(C)I ZINC000038155290 IC Annotated Clean CO[C@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(O)=NC(=O)[C@]1(C)I ZINC000038155291 IC Annotated Clean CO[C@H]1N([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(O)=NC(=O)[C@]1(C)I ZINC000038155292 IC Annotated Clean CO[C@@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(O)=NC(=O)[C@@]1(C)I ZINC000038155309 IC Annotated Clean CO[C@@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(O)=NC(=O)[C@@]1(C)I ZINC000038155310 IC Annotated Clean CO[C@@H]1N([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(O)=NC(=O)[C@@]1(C)I ZINC000038155311 IC Annotated Clean N#C[C@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1 ZINC000038576004 IC Annotated Mild N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1 ZINC000038576006 IC Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@H](C)CC)[C@H](OC(C)=O)[C@H](C)C[C@@H](O)[C@H]1O[C@@]1(C)[C@@H]2O ZINC000038656831 IC Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@H](OC(C)=O)[C@H](C)C[C@@H](O)[C@H]1O[C@@]1(C)[C@@H]2O ZINC000038656835 IC Annotated Mild C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@H](c4ccc(F)cc4)O[C@H]32)c2nc(N)[nH]c(=O)c21 ZINC000038941120 IC Annotated Mild C=C(C(=O)O[C@H]1C[C@]2(C)[C@H]([C@@H](C=O)CC[C@H]2O)[C@H]2OC(=O)C(=C)[C@H]12)[C@@H](O)COC(C)=O ZINC000039013392 IC Annotated Mild C=C(C)[C@H]1C[C@]23O[C@]4(O[C@H]4[C@@]2(C(=O)OC)O3)[C@H](C(=C)C)[C@@H]2OC(=O)/C(=C/[C@@H]1O)[C@H]2OC ZINC000039034301 IC Annotated Mild CCCS(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O ZINC000039346350 IC Annotated Anodyne C[C@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O)[C@]3(O)[C@@H](C)O1 ZINC000004097279 IC Annotated Mild in-vitro C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O)[C@]3(O)[C@@H](C)O1 ZINC000004097280 IC Annotated Mild in-vitro C=C1C[C@H](OC(=O)[C@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H](O)[C@]2(O)CCl ZINC000004098036 IC Annotated Reactive in-vitro biogenic CC(=O)OCC1=C2[C@@H](OC(C)=O)C[C@@](C)(OC(C)=O)C(=O)CC[C@@]3(C)O[C@@H]3[C@H]2OC1=O ZINC000004098113 IC Annotated Anodyne in-vitro C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H](O)[C@H]4O[C@@]34C)[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12 ZINC000004098118 IC Annotated Mild in-vitro CCOc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1 ZINC000004111935 IC Annotated Anodyne CCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1 ZINC000004111936 IC Annotated Anodyne Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)Nc3ccccc3F)ccc2n(C)c1=O ZINC000004437125 IC Annotated Anodyne CC(C)C(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CN)[C@H](C)[C@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000040374080 IC Annotated Anodyne CC[C@@H]1C[C@@H]1[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040380689 IC Annotated Mild CC[C@H]1C[C@@H]1[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040380690 IC Annotated Mild CC[C@@H]1C[C@H]1[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040380691 IC Annotated Mild CC[C@H]1C[C@H]1[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040380692 IC Annotated Mild O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NN1CCOCC1 ZINC000040392816 IC Annotated Anodyne O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NN1CCOCC1 ZINC000040392817 IC Annotated Anodyne Nn1c(SCC(=O)c2c(O)on[n+]2-c2ccccc2)nnc(Cc2ccccc2)c1=O ZINC000040393527 IC Annotated Anodyne CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1ccc(N)cc1 ZINC000040402292 IC Annotated Anodyne CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1cccc(F)c1)[C@@H]2O ZINC000040403970 IC Annotated Mild CCOC(=O)/C(C)=C/C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040407894 IC Annotated Mild CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1ccccc1N ZINC000040413662 IC Annotated Anodyne COC(=O)N1c2ccccc2[C@]23CCN4CC=C[C@@]5(CC[C@@]12[C@@](O)(C(=O)OC)[C@H]5O)[C@@H]43 ZINC000040414153 IC Annotated Anodyne C=C1C[C@H](OC(=O)[C@](C)(O)CBr)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]21CO1 ZINC000040422785 IC Annotated Reactive CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)[C@@H](OC)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040422921 IC Annotated Mild CC(=O)O[C@@H]1[C@H]2[C@@](C)(O)CC[C@H](O)[C@]2(C)[C@H](O)CC/C(C)=C/[C@@H]2OC(=O)[C@H](C)[C@]21O ZINC000040424052 IC Annotated Anodyne O=C1NC(=S)S[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)C(P(=O)(O)O)P(=O)(O)O ZINC000040429911 IC Annotated Clean O=C1NC(=S)S[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)C(P(=O)(O)O)P(=O)(O)O ZINC000040429913 IC Annotated Clean O=C1NC(=S)S[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)C(P(=O)(O)O)P(=O)(O)O ZINC000040429915 IC Annotated Clean O=C1NC(=S)S[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)C(P(=O)(O)O)P(=O)(O)O ZINC000040429917 IC Annotated Clean O=C1NC(=S)S[C@@H]1[C@H](c1ccccc1[N+](=O)[O-])C(P(=O)(O)O)P(=O)(O)O ZINC000040430540 IC Annotated Clean O=C1NC(=S)S[C@@H]1[C@@H](c1ccccc1[N+](=O)[O-])C(P(=O)(O)O)P(=O)(O)O ZINC000040430542 IC Annotated Clean O=C1NC(=S)S[C@H]1[C@H](c1ccccc1[N+](=O)[O-])C(P(=O)(O)O)P(=O)(O)O ZINC000040430544 IC Annotated Clean O=C1NC(=S)S[C@H]1[C@@H](c1ccccc1[N+](=O)[O-])C(P(=O)(O)O)P(=O)(O)O ZINC000040430546 IC Annotated Clean CS[C@@H]1O[C@H]([C@H](NC(=O)[C@H]2C[C@@H](C(C)(C)C)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@@H]1O ZINC000040442239 IC Annotated Anodyne CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2C[C@H](C(C)(C)C)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@@H]1O ZINC000040447702 IC Annotated Anodyne C[N+](C)(CCNC(=O)CNC(=O)CNC(=O)C[N+]1(C)CCCCC1)Cc1ccccc1 ZINC000040498349 IC Annotated Mild N/C(CN1CCN(c2ccc(N3C[C@H](CNC(=O)C(F)F)OC3=O)cc2F)CC1)=N\O ZINC000040564211 IC Annotated Mild COC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 ZINC000040564988 IC Annotated Anodyne Nc1ncnc2ncn([C@H]3C=C[C@@H](COS(=O)(=O)NC(=O)c4ccccc4O)C3)c12 ZINC000040764364 IC Annotated Anodyne COC(=O)N1c2ccccc2[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43 ZINC000040789600 IC Annotated Anodyne COC(=O)N1c2ccccc2[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@@](O)(C(=O)OC)[C@H]5O)[C@H]43 ZINC000040789601 IC Annotated Anodyne CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 ZINC000040812641 IC Annotated Anodyne CCCC(=O)O[C@@H]1[C@@H](CO)O[C@H](OC(=O)CCC)[C@@H](NC(C)=O)[C@H]1OC(=O)CCC ZINC000040833767 IC Annotated Anodyne CCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H]1NC(C)=O ZINC000040833769 IC Annotated Anodyne CCN(CC)c1nc(C)c2nc(SCC(=O)NCCCN)n(CCn3cncn3)c2n1 ZINC000040835232 IC Annotated Anodyne CCN(CC)c1nc(C)c2nc(SCC(=O)NCCN)n(CCCn3cncn3)c2n1 ZINC000040836295 IC Annotated Anodyne CCN(CC)c1nc(C)c2nc(SCC(=O)NCCN)n(CCn3cncn3)c2n1 ZINC000040845924 IC Annotated Anodyne CN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCC[C@@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000040846843 IC Annotated Clean CN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCC[C@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000040846845 IC Annotated Clean CCCC(=O)OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC ZINC000040860042 IC Annotated Anodyne CCCC(=O)OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC ZINC000040860044 IC Annotated Anodyne C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H](O)[C@H]4O[C@@]34C)[C@@](O)(CCl)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12 ZINC000040866133 IC Annotated Reactive in-vitro biogenic CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OCC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040866593 IC Annotated Mild C=C1C(=O)O[C@H]2[C@H]3[C@@H](C=O)CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)/C(=C/COC(C)=O)CO)[C@@H]12 ZINC000040873141 IC Annotated Mild CC(C)(C)OC(=O)NCCC[C@](N)(C(=O)NCCCNc1nc(N)nc(N)n1)C(F)F ZINC000040896838 IC Annotated Anodyne CC(C)(C)OC(=O)NCCC[C@@](N)(C(=O)NCCCNc1nc(N)nc(N)n1)C(F)F ZINC000040896841 IC Annotated Anodyne CC(C)(C)OC(=O)NCCC[C@](N)(C(=O)OCCCNc1nc(N)nc(N)n1)C(F)F ZINC000040896844 IC Annotated Anodyne CC(C)(C)OC(=O)NCCC[C@@](N)(C(=O)OCCCNc1nc(N)nc(N)n1)C(F)F ZINC000040896847 IC Annotated Anodyne CCCC[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000040897507 IC Annotated Mild CN1CCN(CCCCN2C(=O)CN(/N=C3\CCOc4ccc(C(N)=O)cc43)C2=O)CC1 ZINC000040899069 IC Annotated Mild CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1F)[C@@H]2O ZINC000040899435 IC Annotated Mild Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2cccc(N)c2)c(=O)[nH]c1=O ZINC000040916860 IC Annotated Anodyne Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2ccc(N)cc2)c(=O)[nH]c1=O ZINC000040917205 IC Annotated Anodyne Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2ccccc2N)c(=O)[nH]c1=O ZINC000040917915 IC Annotated Anodyne CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1cccc(N)c1 ZINC000040918736 IC Annotated Anodyne CS(=O)(=O)N(c1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)S(C)(=O)=O ZINC000040940495 IC Annotated Anodyne CCCC(=O)OC[C@H]1O[C@@H](O)[C@@H](NC(C)=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC ZINC000040951764 IC Annotated Anodyne CCCC(=O)OC[C@H]1O[C@H](O)[C@@H](NC(C)=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC ZINC000040951766 IC Annotated Anodyne O=C1CN(CCN2CCOCC2)C(=O)[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1 ZINC000040956629 IC Annotated Mild O=C1CN(CCN2CCOCC2)C(=O)[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1 ZINC000040956632 IC Annotated Mild N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@@H](C(=O)Nc2cccc(Cl)c2)C1 ZINC000042923466 IC Annotated Mild Cc1ccc(NC(=O)[C@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)c(C)c1 ZINC000042963509 IC Annotated Mild CCOc1ccc(NC(=O)[C@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1 ZINC000042963891 IC Annotated Mild CN(C)S(=O)(=O)c1ccc(NCCCNCCCCNCCCN)c2nonc12 ZINC000043013968 IC Annotated Anodyne C[C@H](N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OC(C)(C)C ZINC000043066423 IC Annotated Anodyne C[C@H](N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OC(C)(C)C ZINC000043066430 IC Annotated Anodyne C[C@@H](NC(=O)[C@@H](C)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)[P@](=O)(O)CC(=O)O ZINC000043069321 IC Annotated Bother CCC[C@H](N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OCC ZINC000043078722 IC Annotated Anodyne CCC[C@H](N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OCC ZINC000043078726 IC Annotated Anodyne CCCCOC(=O)[C@H](C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043120612 IC Annotated Anodyne CCCCOC(=O)[C@H](C)N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043120616 IC Annotated Anodyne N/C(=N\N=C\c1c2ccccc2c(/C=N/N/C(N)=N/CCO)c2ccccc12)NCCO ZINC000043411463 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4cccs4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000043422759 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)c(C)s4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043422827 IC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)c(C)s4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043422828 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)cs4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043427223 IC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)cs4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043427225 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccn4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000043427231 IC Annotated Mild CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)C(O)=N[C@](OC)(C(=O)c1ccccc1)[C@H]2O ZINC000043509571 IC Annotated Mild CC(=O)OC(=O)c1ccc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000043663969 IC Annotated Reactive CC(=O)OC(=O)c1ccc(N[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000043663972 IC Annotated Reactive CSC1=C(SC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@@H](C#N)N3[C@H]2CO)N4C)C1=O ZINC000043683004 IC Annotated Mild CCSC1=C(OC)C(=O)C2=C(C1=O)[C@H](CO)N1[C@@H](C2)[C@H]2[C@H](C(=O)O)C[C@@H]([C@@H]1C#N)N2C ZINC000043683279 IC Annotated Mild CCSC1=C(OC)C(=O)C2=C(C1=O)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)O)[C@H]([C@@H]1C2)N3C ZINC000043683280 IC Annotated Mild CCSC1=C(OC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@H](C#N)N3[C@H]2CO)N4C)C1=O ZINC000043683577 IC Annotated Mild CCSC1=C(OC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@@H](C#N)N3[C@H]2CO)N4C)C1=O ZINC000043683579 IC Annotated Mild CO[C@@H]1C[C@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@H](CNC(=O)N(CCCl)N=O)O1 ZINC000043799882 IC Annotated Reactive CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cc(C)ns4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043920041 IC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cc(C)ns4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043920043 IC Annotated Mild C[C@H](O)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@]1(O)[C@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000043947438 IC Annotated Anodyne NC(=O)C1CCN(C(=O)CCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)CC1 ZINC000004574813 IC Annotated Anodyne CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)CCO[N+](=O)[O-])CO[C@H]12 ZINC000045253363 IC Annotated Anodyne CC(=O)N[C@H]1[C@H](SC(=S)N(C)C)O[C@H](CSC(=S)N(C)C)[C@@H](O)[C@@H]1O ZINC000045254130 IC Annotated Anodyne CC1(C)CC(=O)C2=C(C1)N=C1NN=C([C@H](O)[C@@H](O)[C@H](O)CO)N1[C@@H]2c1ccc(Cl)cc1 ZINC000045287480 IC Annotated Mild O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCOCCO)ccc(NCCNCCO)c21 ZINC000045288378 IC Annotated Clean CC1(C)CC(=O)C2=C(C1)N=C1NN=C([C@@H](O)[C@@H](O)[C@H](O)CO)N1[C@H]2c1ccc(Cl)cc1 ZINC000045299936 IC Annotated Mild CC1(C)CC(=O)C2=C(C1)N=C1NN=C([C@@H](O)[C@H](O)[C@H](O)CO)N1[C@@H]2c1ccc(Cl)cc1 ZINC000045299942 IC Annotated Mild O=C(O)CS(=O)(=O)c1ccc(C(=O)NC[C@H](c2cccnc2)N2CCOCC2)cn1 ZINC000045302508 IC Annotated Anodyne O=C(O)CS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccnc2)N2CCOCC2)cn1 ZINC000045302509 IC Annotated Anodyne CCCn1c(=O)c2c(ncn2CCN(CC)CCO)n(CCc2ccc(N)cc2)c1=O ZINC000045338249 IC Annotated Clean CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N(C)[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000045505973 IC Annotated Mild Cc1cccc(S(=O)(=O)N(CCCN2CCCC2=O)CCC(=O)N2CCNCC2)c1 ZINC000045944063 IC Annotated Anodyne N=c1nc(SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)nc2[nH][nH]cc1-2 ZINC000473099216 IC Annotated Anodyne Cc1cc(=Nc2ncc(-c3cncs3)c(=N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)[nH]2)cc(C)[nH]1 ZINC000473108524 IC Annotated Anodyne Cc1cc(=Nc2ncc(-c3cscn3)c(=N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)[nH]2)cc(C)[nH]1 ZINC000473110437 IC Annotated Anodyne O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1 ZINC000473110942 IC Annotated Bother N=c1nc2c(ncn2CCn2cc(Cn3cnc4c(Cl)[nH]c(=N)nc43)nn2)c(Cl)[nH]1 ZINC000473112063 IC Annotated Anodyne O=C(NCCO)[C@@H]1c2c(ccc(Br)c2O)-n2c(=O)c3ccccc3c(=O)n21 ZINC000473115931 IC Annotated Clean O=C(NCCO)[C@H]1c2c(ccc(Br)c2O)-n2c(=O)c3ccccc3c(=O)n21 ZINC000473116232 IC Annotated Clean NCCCCNC(=O)c1ccccc1C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000473135268 IC Annotated Bother COC(=O)[C@@H]1N2C(=O)C(Br)(Br)[C@H]2S(=O)(=O)[C@@]1(C)CCl ZINC000473145104 IC Annotated Reactive 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](O)[C@H]1O ZINC000473148655 IC 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](O)[C@H](O)[C@H]1OC(=O)/C(C)=C\C ZINC000473148656 IC 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](O)[C@H]1O ZINC000473148657 IC Annotated Anodyne Cn1c(=O)c2c(nc3n2[C@H](CC(=O)N=c2ccc(-c4ccccc4)n[nH]2)CC3)n(C)c1=O ZINC000473155059 IC Annotated Anodyne Cc1oc(=O)c2c(c1C)O[C@@]1(C)[C@H]([C@H]2O)[C@@H](C)[C@]2(O)CC(=O)C(C)(C)C(=O)[C@@]2(O)[C@H]1O ZINC000473169233 IC Annotated Anodyne Cc1oc(=O)c2c(c1C)O[C@@]1(C)[C@H](C2=O)[C@@H](C)[C@]2(O)CC(=O)C(C)(C)C(=O)[C@@]2(O)[C@H]1O ZINC000473172656 IC Annotated Anodyne CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(NCCc4ccco4)C3=O)N1C[C@H]1N[C@H]12 ZINC000473234868 IC Annotated Mild CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(NCCc4ccco4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000473234873 IC Annotated Mild CN(C)CC(=O)N1CCC(n2ncc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n2)CC1 ZINC000474603501 IC Annotated Anodyne N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2cccnc2Cl)CC1 ZINC000049018233 IC Annotated Mild N#Cc1ccc(NC(=O)CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)cc1 ZINC000049032222 IC Annotated Mild N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)NCCc2cccs2)CC1 ZINC000049033381 IC Annotated Mild N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)NCc2ccccc2F)CC1 ZINC000049033383 IC Annotated Mild O=C(O)Cn1nc2n(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3n2c(=O)c1=O ZINC000049070636 IC Annotated Bother CC1(C)SN(CC(=O)O)C(=O)[C@@H]1N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl ZINC000049087989 IC Annotated Reactive N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000049090044 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4C[C@@H]4c4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000049589571 IC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4C[C@@H]4c4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000049589573 IC Annotated Mild NC1=NC(=O)N=C(N)C1[C@H](CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000049678483 IC Annotated Anodyne NC1=NC(=O)N=C(N)C1[C@@H](CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000049678485 IC Annotated Anodyne N#Cc1cc2c(cc1Cl)SC(N/N=c1\cc[nH]cc1S(N)(=O)=O)=NS2(=O)=O ZINC000049803756 IC Annotated Mild COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)CC(=O)N2 ZINC000000752103 IC Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)CC(=O)N2 ZINC000000752104 IC Annotated Anodyne O=C(O)C[C@H](NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)c1cccnc1 ZINC000000838653 IC Annotated Anodyne C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\COC(C)=O)C[C@]1(CO1)[C@@H]1[C@H](O)[C@H]3O[C@@]3(C)[C@H]21 ZINC000005217149 IC Annotated Mild C=C1C(=O)O[C@@H]2C=C(CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 ZINC000005496711 IC Annotated Anodyne C=C1C(=O)O[C@@H]2C=C(CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 ZINC000005496712 IC Annotated Anodyne C=C1C[C@H](OC(=O)[C@](C)(CO)OCC)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H](O)[C@]2(O)CCl ZINC000523041424 IC Annotated Reactive C=C1C[C@H](OC(=O)[C@@](C)(CO)OCC)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H](O)[C@]2(O)CCl ZINC000523041425 IC Annotated Reactive CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(/N=C4/C=CC(=N)N=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 ZINC000052618159 IC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(N=C4C=CC(=O)C=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 ZINC000053074451 IC Annotated Mild CO[C@]12[C@@H](COC(N)=O)c3c(O)c(N=C4C=CC(=O)C=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 ZINC000053074455 IC Annotated Mild COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCC(O)CC1 ZINC000053166718 IC Annotated Anodyne COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCC(O)CC1 ZINC000053166721 IC Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](n2c(=O)[nH]c(=O)c3sccc32)[C@@H](Br)[C@@H]1OC(C)=O ZINC000005537235 IC Annotated Reactive CC(=O)OC[C@@H]1O[C@@H](n2c(=O)[nH]c(=O)c3sccc32)[C@@H](Br)[C@@H]1OC(C)=O ZINC000005537237 IC Annotated Reactive CO[C@@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@@]1(C)I ZINC000005723228 IC Annotated Clean CO[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@]1(C)I ZINC000005723232 IC Annotated Clean [O-][n+]1c2cc(CN3CCOCC3)c(CN3CCOCC3)cc2[n+]([O-])c2c(O)cccc21 ZINC000005766886 IC Annotated Bother O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000005885393 IC Annotated Anodyne O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000005885398 IC Annotated Anodyne CC(C)[C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 ZINC000056871323 IC Annotated Anodyne in-vitro Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N)[C@@H]1C2 ZINC000056875121 IC Annotated Mild in-vitro CNc1cc(Nc2c(F)c(F)cc(F)c2F)nn2c(C(=O)NC[C@@](C)(O)CO)cnc12 ZINC000584905381 IC Annotated Anodyne CSCC[C@@H](N)C1=N[C@H]([C@@H](SCCO)c2ccc(O)cc2)C(=O)N1CC(=O)O ZINC000584905628 IC Annotated Anodyne CSCC[C@H](N)C1=N[C@@H]([C@@H](SCCO)c2ccc(O)cc2)C(=O)N1CC(=O)O ZINC000584905629 IC Annotated Anodyne CSCC[C@H](N)C1=N[C@H]([C@@H](SCCO)c2ccc(O)cc2)C(=O)N1CC(=O)O ZINC000584905630 IC Annotated Anodyne CSCC[C@@H](N)C1=N[C@@H]([C@@H](SCCO)c2ccc(O)cc2)C(=O)N1CC(=O)O ZINC000584905631 IC Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4cccs4)C3=O)N1C[C@H]1N[C@H]12 ZINC000058525158 IC Annotated Mild CO[C@]12[C@@H](COC(N)=O)c3c(O)c(/N=C4/C=CC(=N)N=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 ZINC000058525224 IC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccn4)C3=O)N1C[C@H]1N[C@H]12 ZINC000058525406 IC Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)c3c(O)c(N=C4C=CC(=O)C=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 ZINC000058533141 IC Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000058542846 IC Annotated Anodyne CCOc1ccc(NC(=O)[C@@H]2C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1 ZINC000058598615 IC Annotated Mild N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@H]1CN[C@H](C(=O)Nc2cccc(Cl)c2)C1 ZINC000058599187 IC Annotated Mild Cc1ccc(NC(=O)[C@H]2C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)c(C)c1 ZINC000058602817 IC Annotated Mild C[C@](COC(=O)NCCN)([C@@H](Nc1c(C=O)cc2ccccn12)C(=O)O)[S@@](=O)O ZINC000058650143 IC Annotated Anodyne Cn1nccc1CS(=O)(=O)Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586923495 IC Annotated Anodyne Cn1nccc1CS(=O)(=O)Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586923551 IC Annotated Anodyne NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 ZINC000586935522 IC Annotated Anodyne CC1=C(c2ccc3nc(-c4cccc(S(=O)(=O)NCC(N)=O)c4)[nH]c3c2)NNC(=O)C1 ZINC000586935663 IC Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c12 ZINC000586937405 IC Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@H](C)O)cc1 ZINC000586938735 IC Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586938736 IC Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@H](C)O)cc1 ZINC000586938737 IC Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586938738 IC Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c[nH]c(=N)[nH]c-2n1 ZINC000586938945 IC Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c[nH]c(=N)[nH]c-2n1 ZINC000586938948 IC Annotated Anodyne N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 ZINC000586939587 IC Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1 ZINC000586939600 IC Annotated Mild COC(=O)c1ccnc2[nH]c(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)nc12 ZINC000586939662 IC Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3c(S)nc(S)nc3[nH]2)cc1 ZINC000586939989 IC Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1 ZINC000586940024 IC Annotated Mild Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(O)nc(N)nc3[nH]2)cc1 ZINC000586940087 IC Annotated Anodyne COC(=O)c1cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2cn1 ZINC000586940092 IC Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1 ZINC000586940110 IC Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1 ZINC000586940111 IC Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1 ZINC000586940116 IC Annotated Mild Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(O)nc(O)nc3[nH]2)cc1 ZINC000586940357 IC Annotated Anodyne N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1 ZINC000586940393 IC Annotated Mild COC(=O)c1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1 ZINC000586940438 IC Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Cl)nc(C#N)c3[nH]2)cc1 ZINC000586940461 IC Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1 ZINC000586940474 IC Annotated Mild COC(=O)c1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2n1 ZINC000586940504 IC Annotated Mild COC(=O)c1cccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c12 ZINC000586940532 IC Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1 ZINC000586940605 IC Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc4c(cc3[nH]2)OCCO4)cc1 ZINC000586940632 IC Annotated Mild CN(C)C(=O)c1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1 ZINC000586940645 IC Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1 ZINC000586940653 IC Annotated Mild CNS(=O)(=O)NCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 ZINC000586942797 IC Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c(O)nc(O)nc4[nH]3)CC2)CC1 ZINC000586956078 IC Annotated Anodyne CNS(=O)(=O)N1CCC(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)CC1 ZINC000586956221 IC Annotated Anodyne COc1ccc(Cc2nc3nc(C#N)c(C#N)nc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956910 IC Annotated Mild COc1ccc(Cc2nc3c(O)nc(S)nc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957308 IC Annotated Anodyne COc1ccc(Cc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957326 IC Annotated Anodyne Nc1nc(O)c2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2n1 ZINC000586959863 IC Annotated Anodyne Nc1ncnc2[nH]c(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc12 ZINC000586961727 IC Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(O)nc(O)nc4[nH]3)c2c1)N1CCOCC1 ZINC000586962171 IC Annotated Anodyne O=C(c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586966862 IC Annotated Anodyne Cn1nc(-c2nc3ccc(C(=O)NN)cc3[nH]2)c(I)c1C(=O)O ZINC000587179921 IC Annotated Reactive Cn1nc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c(I)c1C(=O)O ZINC000587180286 IC Annotated Anodyne Cn1nc(C(=O)O)c(I)c1-c1nc2cc(S(N)(=O)=O)ccc2[nH]1 ZINC000587181621 IC Annotated Anodyne NS(=O)(=O)c1cccc2nc(-c3nc(O)nc(O)c3I)[nH]c12 ZINC000587182340 IC Annotated Anodyne NS(=O)(=O)c1cccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc12 ZINC000587184866 IC Annotated Anodyne NS(=O)(=O)c1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1 ZINC000587185055 IC Annotated Anodyne NS(=O)(=O)c1cccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c12 ZINC000587185071 IC Annotated Anodyne NNC(=O)c1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1 ZINC000587185701 IC Annotated Reactive CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587203914 IC Annotated Anodyne CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587203918 IC Annotated Anodyne CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587205106 IC Annotated Anodyne CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587205107 IC Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2c1 ZINC000587217010 IC Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2c1 ZINC000587217022 IC Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2c1 ZINC000587217023 IC Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2c1 ZINC000587217027 IC Annotated Anodyne Cc1nc2[nH]c([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2cc1Br ZINC000587217155 IC Annotated Anodyne Cc1nc2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2cc1Br ZINC000587217164 IC Annotated Anodyne Cc1nc2[nH]c([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2cc1Br ZINC000587217167 IC Annotated Anodyne Cc1nc2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2cc1Br ZINC000587217169 IC Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2c1 ZINC000587217380 IC Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2c1 ZINC000587217384 IC Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2c1 ZINC000587217385 IC Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2c1 ZINC000587217386 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(Cl)c(Br)cnc2[nH]1)C(=O)O ZINC000587217489 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(Cl)c(Br)cnc2[nH]1)C(=O)O ZINC000587217490 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(Cl)c(Br)cnc2[nH]1)C(=O)O ZINC000587217492 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(Cl)c(Br)cnc2[nH]1)C(=O)O ZINC000587217494 IC Annotated Anodyne Cc1c(Br)cnc2[nH]c(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc12 ZINC000587217544 IC Annotated Anodyne Cc1c(Br)cnc2[nH]c(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc12 ZINC000587217546 IC Annotated Anodyne Cc1c(Br)cnc2[nH]c(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc12 ZINC000587217548 IC Annotated Anodyne Cc1c(Br)cnc2[nH]c(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc12 ZINC000587217549 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 ZINC000587217835 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 ZINC000587217844 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 ZINC000587217846 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 ZINC000587217848 IC Annotated Anodyne Cc1c(Br)cnc2[nH]c([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc12 ZINC000587218075 IC Annotated Anodyne Cc1c(Br)cnc2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc12 ZINC000587218076 IC Annotated Anodyne Cc1c(Br)cnc2[nH]c([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc12 ZINC000587218077 IC Annotated Anodyne Cc1c(Br)cnc2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc12 ZINC000587218079 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(F)cc(Br)c2[nH]1)C(=O)O ZINC000587218502 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(F)cc(Br)c2[nH]1)C(=O)O ZINC000587218503 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(F)cc(Br)c2[nH]1)C(=O)O ZINC000587218504 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(F)cc(Br)c2[nH]1)C(=O)O ZINC000587218505 IC Annotated Anodyne N#Cc1cc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1C(F)(F)F ZINC000587218867 IC Annotated Mild N#Cc1cc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1C(F)(F)F ZINC000587218868 IC Annotated Mild N#Cc1cc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1C(F)(F)F ZINC000587218870 IC Annotated Mild N#Cc1cc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1C(F)(F)F ZINC000587218872 IC Annotated Mild N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(Br)c(O)c2[nH]1 ZINC000587218955 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(Br)c(O)c2[nH]1 ZINC000587218963 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(Br)c(O)c2[nH]1 ZINC000587218965 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(Br)c(O)c2[nH]1 ZINC000587218968 IC Annotated Anodyne CC1=C(c2ccc3nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c3c2)NNC(=O)C1 ZINC000587219009 IC Annotated Anodyne CC1=C(c2ccc3nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c3c2)NNC(=O)C1 ZINC000587219014 IC Annotated Anodyne CC1=C(c2ccc3nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c3c2)NNC(=O)C1 ZINC000587219016 IC Annotated Anodyne CC1=C(c2ccc3nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c3c2)NNC(=O)C1 ZINC000587219019 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(Br)cnc(Cl)c2[nH]1)C(=O)O ZINC000587219393 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(Br)cnc(Cl)c2[nH]1)C(=O)O ZINC000587219395 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(Br)cnc(Cl)c2[nH]1)C(=O)O ZINC000587219397 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(Br)cnc(Cl)c2[nH]1)C(=O)O ZINC000587219400 IC Annotated Anodyne Cc1nc2[nH]c(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2cc1Br ZINC000587219402 IC Annotated Anodyne Cc1nc2[nH]c(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2cc1Br ZINC000587219405 IC Annotated Anodyne Cc1nc2[nH]c(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2cc1Br ZINC000587219407 IC Annotated Anodyne Cc1nc2[nH]c(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2cc1Br ZINC000587219409 IC Annotated Anodyne Cc1cc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Br ZINC000587219873 IC Annotated Anodyne Cc1cc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Br ZINC000587219874 IC Annotated Anodyne Cc1cc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Br ZINC000587219875 IC Annotated Anodyne Cc1cc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Br ZINC000587219876 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)O ZINC000587219898 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)O ZINC000587219899 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)O ZINC000587219900 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)O ZINC000587219901 IC Annotated Anodyne N#Cc1cc(Br)c2[nH]c(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2c1 ZINC000587220668 IC Annotated Mild N#Cc1cc(Br)c2[nH]c(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2c1 ZINC000587220672 IC Annotated Mild N#Cc1cc(Br)c2[nH]c(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2c1 ZINC000587220674 IC Annotated Mild N#Cc1cc(Br)c2[nH]c(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2c1 ZINC000587220675 IC Annotated Mild N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c3cccnc3c3ncccc3c2[nH]1)C(=O)O ZINC000587220871 IC Annotated Bother N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c3cccnc3c3ncccc3c2[nH]1)C(=O)O ZINC000587220878 IC Annotated Bother N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c3cccnc3c3ncccc3c2[nH]1)C(=O)O ZINC000587220879 IC Annotated Bother N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c3cccnc3c3ncccc3c2[nH]1)C(=O)O ZINC000587220882 IC Annotated Bother N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)cc(F)c2[nH]1)C(=O)O ZINC000587221866 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)cc(F)c2[nH]1)C(=O)O ZINC000587221868 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)cc(F)c2[nH]1)C(=O)O ZINC000587221869 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)cc(F)c2[nH]1)C(=O)O ZINC000587221870 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(F)cnc(Br)c2[nH]1 ZINC000587223105 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(F)cnc(Br)c2[nH]1 ZINC000587223111 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(F)cnc(Br)c2[nH]1 ZINC000587223113 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(F)cnc(Br)c2[nH]1 ZINC000587223114 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)c(F)cc2[nH]1)C(=O)O ZINC000587223170 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)c(F)cc2[nH]1)C(=O)O ZINC000587223172 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)c(F)cc2[nH]1)C(=O)O ZINC000587223174 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)c(F)cc2[nH]1)C(=O)O ZINC000587223175 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(F)cnc(Br)c2[nH]1)C(=O)O ZINC000587223563 IC Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(F)cnc(Br)c2[nH]1)C(=O)O ZINC000587223565 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(F)cnc(Br)c2[nH]1)C(=O)O ZINC000587223567 IC Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(F)cnc(Br)c2[nH]1)C(=O)O ZINC000587223569 IC Annotated Anodyne CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587256716 IC Annotated Anodyne C[C@@H]1CC(=O)[C@H](Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)[C@@H]1C[N+](=O)[O-] ZINC000587261848 IC Annotated Bother C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)[C@@H]1C[N+](=O)[O-] ZINC000587261849 IC Annotated Bother C[C@@H]1CC(=O)[C@H](Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)[C@H]1C[N+](=O)[O-] ZINC000587261850 IC Annotated Bother C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)[C@H]1C[N+](=O)[O-] ZINC000587261853 IC Annotated Bother CN(C)S(=O)(=O)c1cccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c12 ZINC000587271207 IC Annotated Bother CN(C)S(=O)(=O)c1ccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1 ZINC000587272494 IC Annotated Bother Cc1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1C ZINC000587273499 IC Annotated Bother COc1cccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12 ZINC000587273634 IC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(C#N)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273677 IC Annotated Mild Cc1ccc(C)c2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc12 ZINC000587274164 IC Annotated Bother Cc1cc2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc2c(C)n1 ZINC000587274347 IC Annotated Bother Cc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1C ZINC000587274351 IC Annotated Bother Cc1cccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12 ZINC000587274792 IC Annotated Bother Cc1cc(C)c2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc2c1 ZINC000587274843 IC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(C#N)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275103 IC Annotated Mild COc1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000587275137 IC Annotated Bother Cc1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000587275173 IC Annotated Bother CCc1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000587275211 IC Annotated Bother COc1cc2c3c(c1)O[C@H]([C@H](O[C@H](C=O)CO)n1cnc4c(N)ncnc41)[C@@H](C2)C3=O ZINC000587431577 IC Annotated Mild COc1cc2c3c(c1)O[C@H]([C@H](O[C@@H](C=O)CO)n1cnc4c(N)ncnc41)[C@@H](C2)C3=O ZINC000587431578 IC Annotated Mild COc1cc2c3c(c1)O[C@H]([C@@H](O[C@H](C=O)CO)n1cnc4c(N)ncnc41)[C@@H](C2)C3=O ZINC000587431579 IC Annotated Mild COc1cc2c3c(c1)O[C@H]([C@@H](O[C@@H](C=O)CO)n1cnc4c(N)ncnc41)[C@@H](C2)C3=O ZINC000587431580 IC Annotated Mild CCCc1c(O)ccc2c1O[C@](C)([C@@](O)([C@@H](C)O)[C@](O)(C(C)=O)C(=O)C(C)=O)CC2=O ZINC000587475835 IC Annotated Clean CCCc1c(O)ccc2c1O[C@@](C)([C@@](O)([C@@H](C)O)[C@](O)(C(C)=O)C(=O)C(C)=O)CC2=O ZINC000587475844 IC Annotated Clean CCCc1c(O)ccc2c1O[C@@](C)(C(=O)[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@H](C)O)CC2=O ZINC000587482134 IC Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)(C(=O)[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@H](C)O)CC2=O ZINC000587482136 IC Annotated Anodyne CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587531944 IC Annotated Clean CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)([C@@H](C)O)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587531955 IC Annotated Clean CC(=O)[C@](O)(C(=O)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587532744 IC Annotated Anodyne CC(=O)[C@](O)(C(=O)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3)[C@@](O)(C(C)=O)[C@@H](C)O ZINC000587532745 IC Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCc1cc3c(O)nc(O)nc3nc1C)c(=O)n2C ZINC000587556550 IC Annotated Anodyne O=C(O)Cc1cc2c(O)nc(O)nc2nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000587562546 IC Annotated Anodyne C[C@@]1(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587586717 IC Annotated Anodyne C[C@@]1(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587586718 IC Annotated Anodyne C[C@]1(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587586719 IC Annotated Anodyne C[C@]1(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587586720 IC Annotated Anodyne OC[C@@H](O)[C@@H](O)[C@H](O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1N1CCOCC1 ZINC000587624135 IC Annotated Anodyne NNC(=O)C[C@H](C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)N1CCOCC1 ZINC000587659973 IC Annotated Reactive NNC(=O)C[C@@H](C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)N1CCOCC1 ZINC000587659975 IC Annotated Reactive NNC(=O)[C@@H](CC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)N1CCOCC1 ZINC000587660183 IC Annotated Reactive NNC(=O)[C@H](CC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)N1CCOCC1 ZINC000587660185 IC Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)N1 ZINC000587790584 IC Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)N1 ZINC000587790587 IC Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)N1 ZINC000587790589 IC Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)N1 ZINC000587790594 IC Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)N1 ZINC000587794046 IC Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)N1 ZINC000587794047 IC Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)N1 ZINC000587794049 IC Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)N1 ZINC000587794051 IC Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C[C@H](C(=O)NN)N1CCOCC1 ZINC000587869338 IC Annotated Reactive COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C[C@@H](C(=O)NN)N1CCOCC1 ZINC000587869340 IC Annotated Reactive COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](CC(=O)NN)N1CCOCC1 ZINC000587870126 IC Annotated Reactive COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](CC(=O)NN)N1CCOCC1 ZINC000587870127 IC Annotated Reactive O=C(O)c1cc(O)cc(-n2c(ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)c1 ZINC000587924965 IC Annotated Anodyne O=C(O)Cc1c(CC(=O)O)c(O)n(-c2nn(-c3ncccn3)cc2Br)c1O ZINC000587939087 IC Annotated Anodyne CC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 ZINC000059222316 IC Annotated Anodyne COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(N)=O)CC3)c(F)c2)C(=O)O1 ZINC000059223153 IC Annotated Anodyne COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)NO)CC3)c(F)c2)C(=O)O1 ZINC000059223349 IC Annotated Anodyne O=C(NO)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1 ZINC000059223576 IC Annotated Anodyne CC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 ZINC000059223590 IC Annotated Anodyne COc1ccc2cc(NC(=O)[C@@]34C[C@@]5(O)[C@@H](ON3)[C@H](O)C=C[C@H]5S4)c(=O)oc2c1OC ZINC000059448136 IC Annotated Anodyne C/C(=N/NC(=O)Cc1cn2ccsc2n1)c1ccc(S(=O)(=O)NCC(=O)O)cc1 ZINC000059530876 IC Annotated Reactive O=c1c(O)c(-c2ccc(O)cc2)oc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 ZINC000059762316 IC Annotated Anodyne O=c1c(O)c(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 ZINC000059762319 IC Annotated Anodyne C[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O/C(=C/c2ccc(O)c(O)c2)C3=O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000059775059 IC Annotated Mild C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O/C(=C/c2ccc(O)c(O)c2)C3=O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000059775064 IC Annotated Mild CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@H]1c2ccc(O)cc2O[C@@H]1Cc1ccc(O)cc1 ZINC000059775193 IC Annotated Anodyne CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@H]1c2ccc(O)cc2O[C@@H]1Cc1ccc(O)cc1 ZINC000059775201 IC Annotated Anodyne C[C@H]1O[C@@H](Oc2ccc3c(c2O)O[C@H](c2ccc(O)c(O)c2)CC3=O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000059775566 IC Annotated Clean C[C@@H]1O[C@@H](Oc2ccc3c(c2O)O[C@H](c2ccc(O)c(O)c2)CC3=O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000059775572 IC Annotated Clean C[C@H]1O[C@@H](Oc2ccc3c(c2O)O[C@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O ZINC000059775578 IC Annotated Anodyne C[C@@H]1O[C@@H](Oc2ccc3c(c2O)O[C@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O ZINC000059775582 IC Annotated Anodyne C[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)C[C@H](c2ccc(O)c(O)c2)O3)[C@H](O)[C@@H](O)[C@H]1O ZINC000059776845 IC Annotated Anodyne C[C@@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)C[C@H](c2ccc(O)c(O)c2)O3)[C@H](O)[C@@H](O)[C@H]1O ZINC000059776849 IC Annotated Anodyne C[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O ZINC000059776887 IC Annotated Anodyne C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O ZINC000059776891 IC Annotated Anodyne O=C1C[C@H](c2ccccc2)Oc2c(O)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 ZINC000059777986 IC Annotated Anodyne C[C@H]1O[C@@H](Oc2cc(O)c3c(c2O)O[C@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O ZINC000059778049 IC Annotated Anodyne C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2O)O[C@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O ZINC000059778056 IC Annotated Anodyne C=CCOC(=O)N1[C@H]2C#C/C=C\C#C[C@]3(O)C(=O)C[C@H](C)[C@]24O[C@]43C2=CC(=O)C=C[C@@]21OC ZINC000006001624 IC Annotated Mild C#CCn1c(=O)c(I)cn(/C(=C\C(=O)OCC)C(=O)OCC)c1=O ZINC000006009827 IC Annotated Mild CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO ZINC000061389413 IC Annotated Anodyne in-man COCCCn1c(=O)/c(=C\c2ccc(OC(F)F)c(OC)c2)s/c1=C(/C#N)C(N)=O ZINC000061887949 IC Annotated Mild COCCCn1c(=O)/c(=C/c2ccc(OC(F)F)c(OC)c2)s/c1=C(/C#N)C(N)=O ZINC000061887951 IC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000061922048 IC Annotated Mild CC(C)Oc1ccc2ccccc2c1CNC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O ZINC000061935887 IC Annotated Anodyne COCC(=O)N(C)[C@H]1C[C@H]2c3cc(N4CCN(C)CC4)ccc3CCN2C(=O)[C@H]1[C@H](C)O ZINC000061942419 IC Annotated Anodyne COC(=O)c1ccc(CSC2=NC[C@@H]3[C@@H]4C(=O)N(C)C(=O)[C@@H]4[C@](C)(C(=O)OC)N23)cc1 ZINC000061944665 IC Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCc2cnnn2CCCC1=O ZINC000061945482 IC Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)c1ccncc1 ZINC000061945486 IC Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)c1ccncc1 ZINC000061945488 IC Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)c1ccncc1 ZINC000061945878 IC Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)c1ccncc1 ZINC000061946149 IC Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)c1ccncc1 ZINC000061946153 IC Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)c1ccncc1 ZINC000061946155 IC Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)c1ccncc1 ZINC000061946156 IC Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCc2cnnn2CCCC1=O ZINC000061946238 IC 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)NC(C)C ZINC000061947085 IC Annotated Anodyne CCNC(=O)N(CC)C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12 ZINC000061947086 IC Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)NC(C)C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947092 IC Annotated Anodyne CCNC(=O)N(C)C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000061947111 IC Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccc(OC)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947120 IC Annotated Anodyne CCNC(=O)N(CC)C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000061947126 IC Annotated Anodyne CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(OC)cc1 ZINC000061947134 IC Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)NC(C)C)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947167 IC 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)COC ZINC000061947189 IC Annotated Anodyne CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)COc1ccccc1 ZINC000061947195 IC Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)COC)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947203 IC 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)COC ZINC000061947216 IC Annotated Anodyne CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccccc1 ZINC000061947250 IC Annotated Anodyne CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1 ZINC000061947267 IC Annotated Anodyne COC(=O)C[C@H](NC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21)C(=O)OC ZINC000061947300 IC Annotated Anodyne C[C@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1 ZINC000061948344 IC Annotated Anodyne C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1 ZINC000061948366 IC Annotated Anodyne C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1 ZINC000061948369 IC Annotated Anodyne C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1 ZINC000061948378 IC Annotated Anodyne C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1 ZINC000061948464 IC Annotated Anodyne C[C@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1 ZINC000061948488 IC Annotated Anodyne CCN(CC)CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000618007493 IC Annotated Anodyne CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@@H](CN1CCC[C@@H](c3ccnc(COC)n3)C1)N2C ZINC000618012451 IC Annotated Anodyne CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@@H](CN1CCC[C@H](c3ccnc(COC)n3)C1)N2C ZINC000618012455 IC Annotated Anodyne CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@H](CN1CCC[C@H](c3ccnc(COC)n3)C1)N2C ZINC000618012456 IC Annotated Anodyne CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@H](CN1CCC[C@@H](c3ccnc(COC)n3)C1)N2C ZINC000618012457 IC Annotated Anodyne C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N1CCN(CC(=O)N2CCCCC2)CC1 ZINC000618013163 IC Annotated Anodyne C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N1CCN(CC(=O)N2CCCCC2)CC1 ZINC000618013164 IC Annotated Anodyne O=C(N[C@H]1C[C@H](C(F)(F)F)CNC1=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O ZINC000618014634 IC Annotated Anodyne O=C(N[C@@H]1C[C@H](C(F)(F)F)CNC1=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O ZINC000618014635 IC Annotated Anodyne O=C(N[C@H]1C[C@@H](C(F)(F)F)CNC1=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O ZINC000618014636 IC Annotated Anodyne O=C(N[C@@H]1C[C@@H](C(F)(F)F)CNC1=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O ZINC000618014637 IC Annotated Anodyne CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C[C@@H]1NC(=O)[C@H]2SCC[C@@H]2N1 ZINC000618015198 IC Annotated Anodyne CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C[C@@H]1NC(=O)[C@@H]2SCC[C@@H]2N1 ZINC000618015199 IC Annotated Anodyne CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C[C@@H]1NC(=O)[C@H]2SCC[C@H]2N1 ZINC000618015200 IC Annotated Anodyne CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C[C@@H]1NC(=O)[C@@H]2SCC[C@H]2N1 ZINC000618015201 IC Annotated Anodyne Cc1ccc(OC[C@H](O)CN2[C@@H]3C(=O)NC(=O)N(C)[C@@H]3N[C@@H]2N2CCCCCC2)cc1C ZINC000618016366 IC Annotated Anodyne Cc1ccc(OC[C@H](O)CN2[C@@H]3C(=O)NC(=O)N(C)[C@H]3N[C@H]2N2CCCCCC2)cc1C ZINC000618016367 IC Annotated Anodyne Cc1ccc(OC[C@H](O)CN2[C@@H]3C(=O)NC(=O)N(C)[C@H]3N[C@@H]2N2CCCCCC2)cc1C ZINC000618016368 IC Annotated Anodyne Cc1ccc(OC[C@H](O)CN2[C@@H]3C(=O)NC(=O)N(C)[C@@H]3N[C@H]2N2CCCCCC2)cc1C ZINC000618016369 IC Annotated Anodyne CCOC(=O)CNC(=O)CN1CCO[C@]2(C/C=C/Cc3ccccc3OCCNC2=O)C1 ZINC000618017310 IC Annotated Anodyne CCOC(=O)CNC(=O)CN1CCO[C@@]2(C/C=C/Cc3ccccc3OCCNC2=O)C1 ZINC000618017312 IC Annotated Anodyne C[C@H](CSSCCN(C)C)C(=O)N1CCC[C@H]1C(=O)NCCN1CCNC1=O ZINC000618017522 IC Annotated Reactive CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1CO ZINC000062240153 IC Annotated Mild in-vitro CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1CO ZINC000062240162 IC Annotated Mild in-vitro O=C1O[C@H]2[C@H](O[C@@H](N(O)CCCc3ccc(N(CCCl)CCCl)cc3)[C@@H]2O)[C@@H]1O ZINC000064454200 IC Annotated Reactive CC(C)(C)C(=O)OCO[P@](=O)(O)CO[C@H](CO)Cn1cnc2c(N)nc(N)nc21 ZINC000064539954 IC Annotated Anodyne CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C[C@@H]1/C(N)=N\O ZINC000064549063 IC Annotated Mild CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C[C@H]1/C(N)=N\O ZINC000064549064 IC Annotated Mild O=C(NC/C=C/[C@H]1O[C@@H](Sc2ccncc2)[C@H](O)[C@@H]1O)c1cc([N+](=O)[O-])cc(O)c1O ZINC000064746511 IC Annotated Clean C=CCN(C(=O)CNS(=O)(=O)c1ccccc1)[C@@H](C(=O)NCCOC)c1ccncc1 ZINC000006548528 IC Annotated Mild C=CCN(C(=O)CNS(=O)(=O)c1ccccc1)[C@H](C(=O)NCCOC)c1ccncc1 ZINC000006548535 IC Annotated Mild O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1 ZINC000006576692 IC Annotated Anodyne CN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000006577479 IC Annotated Anodyne O=C1c2cc3c(cc2-c2c1c1ccc(F)cc1c(=O)n2C[C@H](O)[C@@H](O)[C@H](O)CO)OCO3 ZINC000653689390 IC Annotated Clean O=C(NO)[C@H]1O[C@H](c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)[C@@H](O)[C@H]1O ZINC000653697124 IC Annotated Mild O=C(NO)[C@@H]1O[C@H](c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)[C@@H](O)[C@H]1O ZINC000653697125 IC Annotated Mild O=C(NO)[C@@H]1O[C@@H](c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)[C@@H](O)[C@H]1O ZINC000653699267 IC Annotated Mild NCCCNCCCCNCCCNC(=O)Nc1cc(N2CCCCC2)nc(N)[n+]1[O-] ZINC000653706317 IC Annotated Anodyne C/C=C/CC[C@H]1Cc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)c(O)c2C(=O)O1 ZINC000653713017 IC Annotated Anodyne CC(C)COC(=O)N[C@@H](CN)C(=O)Nc1ccc2nc(N3CCNCC3)nc(O)c2c1 ZINC000653724622 IC Annotated Anodyne Cc1ncc(Cn2cc(CSc3nnc(-c4sc(N)nc4C)n3N)nn2)c(N)n1 ZINC000653735662 IC Annotated Anodyne Cc1cn([C@H]2C[C@H]3O[C@@](OP(=O)(O)O)(c4ccccc4)OC[C@H]3O2)c(=O)nc1O ZINC000653766335 IC Annotated Anodyne CN(Cc1nc2c(N3CCOCC3)nc(Cl)nc2n1C)c1ncc(C(=O)NO)cn1 ZINC000653823816 IC Annotated Anodyne CC(=O)Nc1nc(O)c2nc(CNc3ccc(S(=O)(=O)NC(C)=O)cc3)cnc2n1 ZINC000653834555 IC Annotated Anodyne NC1CCN(S(=O)(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)c2ccc4c(c2)CC(=O)N4)C3)CC1 ZINC000653842862 IC Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCc3cn(CCCCC(=O)O)nn3)[C@H](C)[C@H]12 ZINC000653843506 IC Annotated Anodyne COC(=O)[C@H](CS[C@@H]1[C@@H](C)C[C@H]2CC[C@H]3OC(=O)[C@@H]1[C@@]23O)NC(=O)[C@@H](N)C(C)C ZINC000653861207 IC Annotated Anodyne COC(=O)[C@H](CS[C@@H]1[C@@H](C)C[C@H]2CC[C@H]3OC(=O)[C@H]1[C@@]23O)NC(=O)[C@@H](N)C(C)C ZINC000653861211 IC Annotated Anodyne C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(O)cc3)cc2)CC1)C(=O)NO ZINC000066073995 IC Annotated Mild C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(N)cc3)cc2)CC1)C(=O)NO ZINC000066074335 IC Annotated Mild Nc1nc2c(c(=O)[nH]1)C[C@@H](N(CCCP(=O)(O)O)Cc1ccc(C(=O)O)cc1)CN2 ZINC000066079508 IC Annotated Anodyne CO[C@@H](C(=O)NC[C@@H]1CCCN(C(=O)C2CC2)C1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000066166119 IC Annotated Anodyne C/C(=C\c1cc(F)c(OC[C@H](C)F)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000066166534 IC Annotated Anodyne C/C(=C\c1cc(F)c(OC[C@@H](C)F)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000066166537 IC Annotated Anodyne C/C(=C\c1cc(F)c(OCCF)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000066259954 IC Annotated Anodyne CC[C@H]1[C@H]2[C@@H](CCCN3C([C@@H]4C[C@H](C)C(=O)O4)=CC(=O)[C@@]23O)O[C@@]12OC(=O)[C@H](C)[C@H]2O ZINC000070454854 IC Annotated Mild in-vitro biogenic C[C@@H]1O[C@@H](CC(=O)O)CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O)[C@]3(O)[C@@H](C)O1 ZINC000070647101 IC Annotated Mild in-vitro Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COC(=O)CN)OC4=O)cc3F)cn2)n1 ZINC000071282061 IC Annotated Anodyne COCCOCCOCCOCCOCCOCCOC(=O)NCC[N+](C)(C)C ZINC000071295445 IC Annotated Bother COCCOCCOCCOCCOCCOCCOC(=O)N1CC[N+](C)(C)CC1 ZINC000071295923 IC Annotated Bother Nc1ncc(-c2ccc3ncc(N4CCOCC4)n3c2)cc1S(=O)(=O)N1CCOCC1 ZINC000071315759 IC Annotated Anodyne Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CNC(=O)CO)OC4=O)cc3F)cn2)n1 ZINC000071317415 IC Annotated Anodyne O=C(O)[C@@H]1Cc2c(I)nc(I)n2C(=O)N1 ZINC000071332859 IC Annotated Anodyne O=C(O)[C@H]1Cc2c(I)nc(I)n2C(=O)N1 ZINC000071332860 IC Annotated Anodyne C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NC[C@@]1(C)NC(=O)NC1=O ZINC000071788679 IC Annotated Mild C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NC[C@]1(C)NC(=O)NC1=O ZINC000071788680 IC Annotated Mild COC[C@H]1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000072108809 IC Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]12[C@@H](OC(C)=O)CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@H]2OC ZINC000072109237 IC Annotated Mild COc1ccc(NC(=O)[C@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1 ZINC000072140733 IC Annotated Mild CCCCC[C@H]1CN[C@@H](C(=O)N[C@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000072266829 IC Annotated Reactive in-man CCCCC[C@H]1CN[C@@H](C(=O)N[C@@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 ZINC000072266831 IC Annotated Reactive in-man CC(C)N1N=C(C(=O)NS(=O)(=O)CCS(=O)(=O)c2ccc(F)cc2)CCC1=O ZINC000072310712 IC Annotated Anodyne CCCCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1 ZINC000073138779 IC Annotated Mild CCCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1 ZINC000073141256 IC Annotated Mild Cc1ccc2nonc2c1S(=O)(=O)NCCC(=O)N1CCN(c2ccncc2)CC1 ZINC000073166807 IC Annotated Anodyne COC(=O)[C@@H](N)Cc1ccc(O[P@@]2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1 ZINC000073196969 IC Annotated Anodyne COC(=O)[C@@H](N)Cc1ccc(O[P@]2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1 ZINC000073196970 IC Annotated Anodyne COC(=O)[C@H](N)Cc1ccc(O[P@@]2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1 ZINC000073197341 IC Annotated Anodyne COC(=O)[C@H](N)Cc1ccc(O[P@]2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1 ZINC000073197342 IC Annotated Anodyne CNC(=O)c1cn(-c2cc3c(=O)n(NS(C)(=O)=O)c(O)nc3cc2C(F)(F)F)cn1 ZINC000073221748 IC Annotated Anodyne CCOC(=O)/C=c1/s/c(=C/c2ccc(C#N)cc2)c(=O)n1CC(=O)NCc1ccco1 ZINC000073417980 IC Annotated Mild CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000082069000 IC Annotated Anodyne CCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000082069001 IC Annotated Anodyne CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCOCCN(C)C)cs1 ZINC000082071255 IC Annotated Anodyne CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCOCCN(C)C)cs1 ZINC000082071256 IC Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)NCC(=O)OCCN(CCN)CCO)cs1 ZINC000082072029 IC Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N1CCNCC1 ZINC000082084264 IC Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N1CCNCC1 ZINC000082084265 IC Annotated Anodyne NCCN(CCO)CCOC(=O)CNC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082084746 IC Annotated Bother NCCN(CCO)CCOC(=O)CNC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000082084769 IC Annotated Anodyne NCCN(CCO)CCOC(=O)CNC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082084804 IC Annotated Bother CN1CCN(CCCNC(=O)CNC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)CC1 ZINC000082084857 IC Annotated Anodyne O=C(CNC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)OCCOCCN1CCNCC1 ZINC000082084858 IC Annotated Anodyne CN1CCN(CCCNC(=O)CN(C)C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)CC1 ZINC000082085710 IC Annotated Anodyne C[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000082086514 IC Annotated Anodyne C[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000082086515 IC Annotated Anodyne CC[C@@H](COC)Nc1nc(N(C)CCN(C)C(=O)C(N)=O)nc2cc(OC)c(OC)cc12 ZINC000082118265 IC Annotated Anodyne CC[C@H](COC)Nc1nc(N(C)CCN(C)C(=O)C(N)=O)nc2cc(OC)c(OC)cc12 ZINC000082118266 IC Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)C(N)=O)nc(NC[C@H](C)O)c2cc1OC ZINC000082119552 IC Annotated Anodyne COc1cc2nc(NCC(C)(C)CNC(=O)C(N)=O)nc(NC[C@@H](C)O)c2cc1OC ZINC000082119553 IC Annotated Anodyne CC(=O)NCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc(F)cc1 ZINC000082141422 IC Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2ccc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000082150377 IC Annotated Anodyne O=C([C@@H](F)CNS(=O)(=O)c1cccc2nonc12)N1CCN(c2ccncc2)CC1 ZINC000082158146 IC Annotated Anodyne O=C([C@H](F)CNS(=O)(=O)c1cccc2nonc12)N1CCN(c2ccncc2)CC1 ZINC000082158148 IC Annotated Anodyne O=C(Cn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000082158782 IC Annotated Anodyne COCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 ZINC000082196440 IC Annotated Anodyne CN(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 ZINC000082200962 IC Annotated Anodyne Cc1ncsc1CCn1c(=O)c(NC(=O)CN)c2n(c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082205378 IC Annotated Anodyne C=CCC(=O)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082205419 IC Annotated Mild NCCn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082205476 IC Annotated Anodyne CCOCCC(=O)Nc1c2n(c(=O)n(CC(=O)OC)c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082205558 IC Annotated Anodyne COC(=O)Cn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082205565 IC Annotated Anodyne Cc1ncsc1CCn1c(=O)c(NC(=O)CN)c2n(c1=O)[C@H](c1ccccc1)CN2 ZINC000082210056 IC Annotated Anodyne Cc1ncsc1CCn1c(=O)c(NC(=O)CN)c2n(c1=O)[C@@H](c1ccccc1)CN2 ZINC000082210058 IC Annotated Anodyne O=C(Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@H](c1ccccc1)CN2)C1CC1 ZINC000082210142 IC Annotated Anodyne O=C(Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@@H](c1ccccc1)CN2)C1CC1 ZINC000082210145 IC Annotated Anodyne C=CCC(=O)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@H](c1ccccc1)CN2 ZINC000082210148 IC Annotated Mild C=CCC(=O)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@@H](c1ccccc1)CN2 ZINC000082210149 IC Annotated Mild CC(=O)Nc1ccc(CNc2c3n(c(=O)n(CCN4CCOCC4)c2=O)[C@H](C)CN3)cc1 ZINC000082210939 IC Annotated Anodyne CC(=O)Nc1ccc(CNc2c3n(c(=O)n(CCN4CCOCC4)c2=O)[C@@H](C)CN3)cc1 ZINC000082210940 IC Annotated Anodyne C[C@@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(CCN3CCCC3=O)c(=O)n21 ZINC000082211584 IC Annotated Anodyne C[C@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(CCN3CCCC3=O)c(=O)n21 ZINC000082211589 IC Annotated Anodyne COC(=O)c1ccc(CNc2c3n(c(=O)n(CCN4CCOCC4)c2=O)[C@H](C)CN3)cc1 ZINC000082211719 IC Annotated Anodyne COC(=O)c1ccc(CNc2c3n(c(=O)n(CCN4CCOCC4)c2=O)[C@@H](C)CN3)cc1 ZINC000082211720 IC Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O ZINC000082235731 IC Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O ZINC000082235732 IC Annotated Anodyne C[C@@H]1O[C@@H]2C[C@H](O)[C@@]1(O)C1=C2C(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H](C)O[C@H]1CC(=O)O[C@H]31 ZINC000083921070 IC Annotated Mild in-vitro C[C@@H]1O[C@H]2CC(=O)O[C@@H]2c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@H](O)[C@]1(O)[C@H](C)O2 ZINC000083921071 IC Annotated Mild in-vitro CCC[C@H]1O[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)C([C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)=CC3=O ZINC000083922334 IC Annotated Mild in-vitro CCC[C@@H]1O[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)C([C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)=CC3=O ZINC000083922336 IC Annotated Mild in-vitro CCC[C@H]1O[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)C([C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)=CC3=O ZINC000083922337 IC Annotated Mild in-vitro CCC[C@@H]1O[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)C([C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)=CC3=O ZINC000083922340 IC Annotated Mild in-vitro C[C@@H]1O[C@@H]2C[C@H](O)[C@@]1(O)C1=C2C(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H](C)O[C@@H](CC(=O)O)C3 ZINC000083923989 IC Annotated Mild in-vitro C[C@@H]1O[C@@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@H](O)[C@]1(O)[C@H](C)O2 ZINC000083923992 IC Annotated Mild in-vitro N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C(F)(F)F)OC[C@H]12)c1ccc(O)cc1 ZINC000084729546 IC Annotated Anodyne CN(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000008599058 IC Annotated Anodyne Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1 ZINC000008599097 IC Annotated Anodyne CN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C ZINC000008604072 IC Annotated Anodyne Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1F ZINC000008604112 IC Annotated Anodyne CCN(C(=O)CSc1nnc(Cc2ccccc2F)n1N)[C@H]1CCS(=O)(=O)C1 ZINC000008671366 IC Annotated Anodyne CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C ZINC000008671705 IC Annotated Anodyne CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=O)N(CC(=O)OC)C(=O)N2C1=O ZINC000008679970 IC Annotated Anodyne CCOC(=O)/C=c1\s/c(=C\c2ccc(C#N)cc2)c(=O)n1CC(=O)NCc1ccco1 ZINC000008685112 IC Annotated Mild CC1(C(=O)N2C[C@]3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)CC1 ZINC000008691371 IC Annotated Bother CC1(C(=O)N2C[C@@]3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)CC1 ZINC000008691372 IC Annotated Bother CCOC(=O)[C@@]12OC[C@@]34[C@@H](C[C@@H]5C(C)=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)OC(=O)C[C@@H]24 ZINC000085488992 IC Annotated Mild in-vitro biogenic CC[C@@H](O)/C=C/[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000085553152 IC Annotated Mild CCCc1nc(C)cc2c1C(=O)c1cc(O)c3c(c(=O)c1-2)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@]31O ZINC000085553606 IC Annotated Anodyne CC(=O)O[C@H]1C[C@H](C)O[C@]2(O[C@H]3CC(=O)O[C@H]3C3=C2C(=O)c2c(O)cccc2C3=O)[C@H]1O ZINC000085559454 IC Annotated Mild CC(C)CCc1ccc2ncc(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3OCCCO)[c-]2c1 ZINC000085569276 IC Annotated Anodyne in-vitro biogenic O=C(Oc1c(CO)nc2cccc[c-]12)[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1OCc1ccccc1 ZINC000085569288 IC Annotated Anodyne in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@@H]3[C@H](CCCO)OC#CC[C@@H](O)CC[C@@]2(O)[C@@H](O)[C@@H]3O)cc1 ZINC000085592228 IC Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]([C@@H](O)CCCO)[C@]3(O)CC[C@H](CCO)[C@@]2(O)[C@H]3O)cc1 ZINC000085592240 IC Annotated Mild in-vitro biogenic CNCc1cc(O)c(OC)cc1/C=C/C(=O)O[C@H]1[C@H](O)O[C@@H](C)[C@H](O)[C@H]1OC(C)=O ZINC000085595417 IC Annotated Anodyne in-vitro biogenic CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@]2(C)[C@]12CO2 ZINC000085849723 IC Annotated Anodyne in-man CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@]2(C)[C@]12CO2 ZINC000085849727 IC Annotated Anodyne in-man CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@]2(C)[C@]12CO2 ZINC000085849731 IC Annotated Anodyne in-man CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@]2(C)[C@]12CO2 ZINC000085849736 IC Annotated Anodyne in-man CC[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@](O)(C(C)C)CC(=O)O[C@@H]1C)[C@@H]23 ZINC000086037205 IC Annotated Bother CC(=O)O[C@@H]1O[C@@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@H]1O ZINC000087529278 IC Annotated Anodyne in-vitro CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3[C@@]1(O)[C@H](O)CO)C(=O)N2 ZINC000087722292 IC Annotated Anodyne CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3[C@]1(O)[C@H](O)CO)C(=O)N2 ZINC000087722295 IC Annotated Anodyne CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3[C@@]1(O)[C@@H](O)CO)C(=O)N2 ZINC000087722297 IC Annotated Anodyne CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3[C@]1(O)[C@@H](O)CO)C(=O)N2 ZINC000087722300 IC Annotated Anodyne O=P(O)(O)O[C@@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)CN1CCOCC1 ZINC000089456188 IC Annotated Anodyne O=P(O)(O)O[C@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)CN1CCOCC1 ZINC000089456189 IC Annotated Anodyne CC[C@@H](C)NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1 ZINC000009266027 IC Annotated Anodyne CC[C@H](C)NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1 ZINC000009266029 IC Annotated Anodyne C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1CCC(C(=O)O)CC1 ZINC000009486898 IC Annotated Anodyne C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1CCC(C(=O)O)CC1 ZINC000009486899 IC Annotated Anodyne CC1CCC(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1 ZINC000009636515 IC Annotated Anodyne CCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)CC1 ZINC000009743464 IC Annotated Anodyne CN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C ZINC000009961353 IC Annotated Anodyne COc1c(O)cc2c(=O)oc3c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(C)cc4c(=O)oc1c2c34 ZINC000095485958 IC Annotated Bother in-vitro biogenic C[C@@H]1CO[C@](O)(OC2=C(c3ccc(O)c(O)c3)Cc3cc(O)cc(O)c3C2=O)[C@H](O)[C@H]1O ZINC000095486353 IC Annotated Mild in-vitro biogenic O=C1C(O[C@@H]2CC[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c21 ZINC000095486355 IC Annotated Mild in-vitro biogenic CCOC(=O)CN1CCN(C[C@H]2CN(c3ccc(C(=N)NC(=O)OC)cc3)C(=O)O2)CC1 ZINC000095544029 IC Annotated Anodyne C=C[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000095547297 IC Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C\c4cc(CO)no4)C3)[C@H](C)[C@H]12 ZINC000095554614 IC Annotated Anodyne COC(=O)[C@@H](N)CSC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O ZINC000095557834 IC Annotated Anodyne COC(=O)[C@@H](N)CSC(=O)[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O ZINC000095557835 IC Annotated Anodyne CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@]2(C)O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000095565514 IC Annotated Reactive C[C@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCCN1CCOCC1 ZINC000095566577 IC Annotated Anodyne C[C@@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCCN1CCOCC1 ZINC000095566578 IC Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)c1ccncc1 ZINC000095566630 IC Annotated Anodyne COCCCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)CC(C(=O)N2CCOCC2)=C1C ZINC000095566660 IC Annotated Anodyne COCCCN1C(=O)[C@H](CC(=O)NCCCN(C)C)CC(C(=O)N2CCOCC2)=C1C ZINC000095566661 IC Annotated Anodyne CCCCCCn1cc(CN2C[C@H](N3CCN(CCN(C)C)CC3)CS2(=O)=O)nn1 ZINC000095571396 IC Annotated Anodyne CCCCCCn1cc(CN2C[C@@H](N3CCN(CCN(C)C)CC3)CS2(=O)=O)nn1 ZINC000095571397 IC Annotated Anodyne CO[C@@H](C(=O)NC[C@H]1CCCN(C(=O)C2CC2)C1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000095576994 IC Annotated Anodyne COc1ccnc(CNc2ccc3c(c2)nc(C)n3C[C@@H](O)[C@H]2O[C@H](O)[C@@H](O)[C@H]2O)c1C ZINC000095588168 IC Annotated Anodyne COC[C@@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3O ZINC000095592852 IC Annotated Anodyne CC(=O)OCCn1cc(C(=O)Nc2ccc(-c3cn(CCOC(C)=O)nn3)cc2)nn1 ZINC000095594021 IC Annotated Anodyne CCOC(=O)Cn1cc(C(=O)Nc2ccc(-c3cn(CCOC(C)=O)nn3)cc2)nn1 ZINC000095594235 IC Annotated Anodyne COc1ccc(/C=C2\NC(=O)N(C[C@@H](O)CNCCCN3CCN(C)CC3)C2=O)cc1 ZINC000095594320 IC Annotated Anodyne COc1ccc(/C=C2\NC(=O)N(C[C@H](O)CNCCCN3CCN(C)CC3)C2=O)cc1 ZINC000095594321 IC Annotated Anodyne O=C(CN1C(=O)N/C(=C\c2ccc(Br)cc2)C1=O)N1CCN(CCO)CC1 ZINC000095594490 IC Annotated Anodyne O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3nccn3)ncnc12 ZINC000095594653 IC Annotated Anodyne CCN(CC)c1ccc(/C=C2\NC(=O)N(C[C@H](O)CN3CCN(CCO)CC3)C2=O)cc1 ZINC000095595041 IC Annotated Clean CCN(CC)c1ccc(/C=C2\NC(=O)N(C[C@@H](O)CN3CCN(CCO)CC3)C2=O)cc1 ZINC000095595042 IC Annotated Clean CCOC(=O)Cn1cc(-c2ccc(NC(=O)c3cn(CCOC(C)=O)nn3)cc2)nn1 ZINC000095595468 IC Annotated Anodyne C[C@@H](O)[C@H](N)/C(O)=N/S(=O)(=O)N1CCc2ccc(-c3ncnc4[nH]ccc34)cc2C1 ZINC000095596677 IC Annotated Mild O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3cncn3)ncnc12 ZINC000095596773 IC Annotated Anodyne CC(=O)N1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3C[C@H]12 ZINC000095597080 IC Annotated Anodyne CC(=O)N1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3C[C@@H]12 ZINC000095597081 IC Annotated Anodyne O=C(/N=c1/[nH]c2ccc(S(=O)(=O)NCc3cc(F)cc(F)c3)cc2[nH]1)NCCO ZINC000095597515 IC Annotated Anodyne O=C(NCCN1CCCCC1)[C@H]1N[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@H]2[C@@H]1CO ZINC000095599502 IC Annotated Anodyne Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)c3cnccn3)[C@H](CO)O2)cc1 ZINC000095599510 IC Annotated Anodyne C[C@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1CCCn1ccnc1 ZINC000095600248 IC Annotated Anodyne C[C@@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1CCCn1ccnc1 ZINC000095600249 IC Annotated Anodyne CN(C)CCN1CCN([C@@H]2CN(Cc3cn(Cc4ccccc4)nn3)S(=O)(=O)C2)CC1 ZINC000095602730 IC Annotated Anodyne CN(C)CCN1CCN([C@H]2CN(Cc3cn(Cc4ccccc4)nn3)S(=O)(=O)C2)CC1 ZINC000095602731 IC Annotated Anodyne CC(CC(=O)O)(CC(=O)O)OC[C@H]1O[C@@H](OC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095605346 IC Annotated Anodyne C[C@H](C(=O)O)c1cccc(Oc2ccc(O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@H](O)[C@@H]3O)cc2)c1 ZINC000095618641 IC Annotated Anodyne in-man C[C@@H](C(=O)O)c1cccc(Oc2ccc(O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@H](O)[C@@H]3O)cc2)c1 ZINC000095618642 IC Annotated Anodyne in-man C[C@H](C(=O)O)c1cccc(Oc2ccc(O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O)[C@@H]3O)cc2)c1 ZINC000095618643 IC Annotated Anodyne in-man C[C@@H](C(=O)O)c1cccc(Oc2ccc(O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O)[C@@H]3O)cc2)c1 ZINC000095618644 IC Annotated Anodyne in-man C[N+](C)(CCOC(c1ccccc1)c1ccccc1)[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000095618754 IC Annotated Bother in-man N=c1nc(N)n([C@@H]2C[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)nc1-c1cccc(Cl)c1Cl ZINC000095618856 IC Annotated Anodyne in-man O=C(O)[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H](c2ccc(O)cc2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095620825 IC Annotated Anodyne in-man O=C1c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2OC[C@@H]1c1ccc(O)cc1 ZINC000095620826 IC Annotated Anodyne in-man CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000095636111 IC Annotated Mild in-vitro CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000095636112 IC Annotated Mild in-vitro CC(=O)N1[C@@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CO ZINC000095662083 IC Annotated Anodyne CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1 ZINC000095662984 IC Annotated Mild COCC(=O)N1CC2(CN(S(C)(=O)=O)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095663970 IC Annotated Anodyne CN(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)Cc4cccnc4)CC(=O)N3[C@H]2CO)cc1 ZINC000095664564 IC Annotated Mild O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1)NCc1ccncc1 ZINC000095664594 IC Annotated Anodyne COc1cccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccncn3)O[C@H]2CO)c1 ZINC000095668379 IC Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1 ZINC000095675892 IC Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1 ZINC000095675893 IC Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1 ZINC000095675894 IC Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1 ZINC000095675895 IC Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1 ZINC000095675896 IC Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1 ZINC000095675897 IC Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1 ZINC000095675898 IC Annotated Anodyne O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1 ZINC000095675899 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccncn3)O[C@H]2CO)cc1 ZINC000095676183 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)cc1 ZINC000095676184 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)cc1 ZINC000095676185 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccncn3)O[C@H]2CO)cc1 ZINC000095676186 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)cc1 ZINC000095676187 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)cc1 ZINC000095676188 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccncn3)O[C@H]2CO)cc1 ZINC000095676189 IC Annotated Anodyne CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1 ZINC000095676506 IC Annotated Anodyne CCS(=O)(=O)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1 ZINC000095676507 IC Annotated Anodyne CCS(=O)(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](CO)O1 ZINC000095676508 IC Annotated Anodyne CCS(=O)(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1 ZINC000095676509 IC Annotated Anodyne CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](CO)O1 ZINC000095676510 IC Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccncc3)O[C@H]2CO)c1 ZINC000095676658 IC Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccncc3)O[C@@H]2CO)c1 ZINC000095676659 IC Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccncc3)O[C@H]2CO)c1 ZINC000095676660 IC Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccncc3)O[C@@H]2CO)c1 ZINC000095676661 IC Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccncc3)O[C@H]2CO)c1 ZINC000095676663 IC Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccncc3)O[C@@H]2CO)c1 ZINC000095676665 IC Annotated Anodyne COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccncc3)O[C@H]2CO)c1 ZINC000095676667 IC Annotated Anodyne COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccncc3)O[C@@H]2CO)c1 ZINC000095676669 IC Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1 ZINC000095676993 IC Annotated Anodyne O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1 ZINC000095676994 IC Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1 ZINC000095676995 IC Annotated Anodyne O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1 ZINC000095676997 IC Annotated Anodyne O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1 ZINC000095677000 IC Annotated Anodyne O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1 ZINC000095677002 IC Annotated Anodyne O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1 ZINC000095677004 IC Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CCOCC1 ZINC000095677230 IC Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CCOCC1 ZINC000095677231 IC Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CCOCC1 ZINC000095677232 IC Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CCOCC1 ZINC000095677233 IC Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CCOCC1 ZINC000095677234 IC Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CCOCC1 ZINC000095677235 IC Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CCOCC1 ZINC000095677236 IC Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CCOCC1 ZINC000095677237 IC Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNC(=O)c2cnccn2)O[C@H]1CO)c1ccc2c(c1)OCO2 ZINC000095677307 IC Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNC(=O)c2cnccn2)O[C@@H]1CO)c1ccc2c(c1)OCO2 ZINC000095677308 IC Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNC(=O)c2cnccn2)O[C@H]1CO)c1ccc2c(c1)OCO2 ZINC000095677309 IC Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNC(=O)c2cnccn2)O[C@@H]1CO)c1ccc2c(c1)OCO2 ZINC000095677310 IC Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNC(=O)c2cnccn2)O[C@@H]1CO)c1ccc2c(c1)OCO2 ZINC000095677311 IC Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNC(=O)c2cnccn2)O[C@H]1CO)c1ccc2c(c1)OCO2 ZINC000095677312 IC Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNC(=O)c2cnccn2)O[C@H]1CO)c1ccc2c(c1)OCO2 ZINC000095677313 IC Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNC(=O)c2cnccn2)O[C@@H]1CO)c1ccc2c(c1)OCO2 ZINC000095677314 IC Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3cnccn3)O[C@H]2CO)c1 ZINC000095677910 IC Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)c3cnccn3)O[C@@H]2CO)c1 ZINC000095677911 IC Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)c3cnccn3)O[C@@H]2CO)c1 ZINC000095677912 IC Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)c3cnccn3)O[C@H]2CO)c1 ZINC000095677913 IC Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)c3cnccn3)O[C@H]2CO)c1 ZINC000095677914 IC Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)c3cnccn3)O[C@@H]2CO)c1 ZINC000095677915 IC Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)c3cnccn3)O[C@H]2CO)c1 ZINC000095677916 IC Annotated Anodyne Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3cnccn3)O[C@@H]2CO)c1 ZINC000095677917 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]2CO)cc1 ZINC000095678003 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]2CO)cc1 ZINC000095678005 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCCCN(C)C)O[C@H]2CO)cc1 ZINC000095678006 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCCCN(C)C)O[C@@H]2CO)cc1 ZINC000095678009 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]2CO)cc1 ZINC000095678010 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]2CO)cc1 ZINC000095678011 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCCCN(C)C)O[C@H]2CO)cc1 ZINC000095678012 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCCCN(C)C)O[C@@H]2CO)cc1 ZINC000095678013 IC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]2CO)c1 ZINC000095678377 IC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]2CO)c1 ZINC000095678378 IC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]2CO)c1 ZINC000095678379 IC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]2CO)c1 ZINC000095678380 IC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@H]2CO)c1 ZINC000095678381 IC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCC3CCCCC3)O[C@@H]2CO)c1 ZINC000095678383 IC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]2CO)c1 ZINC000095678385 IC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]2CO)c1 ZINC000095678387 IC Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCc2cn(nn2)CCCC1=O ZINC000095699124 IC Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)c1ccncc1 ZINC000095699128 IC Annotated Anodyne CC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095700419 IC Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095700420 IC Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095700421 IC Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095700422 IC Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095700423 IC Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095700424 IC Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095700425 IC Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095700426 IC Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095700427 IC Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095700428 IC Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095700429 IC Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095700430 IC Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095700431 IC Annotated Mild CC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095700432 IC Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095700433 IC Annotated Mild CC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095700434 IC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715483 IC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715485 IC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095715487 IC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095715490 IC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095715492 IC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715493 IC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715495 IC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715497 IC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715499 IC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095715502 IC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095715504 IC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095715506 IC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095715508 IC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715510 IC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715512 IC Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095727275 IC Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN(C)C)O2 ZINC000095727278 IC Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2 ZINC000095727281 IC Annotated Mild C[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2 ZINC000095727284 IC Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2 ZINC000095727287 IC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2ncc(C#C[C@@H](C)O)cc2C1=O ZINC000095727290 IC Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN(C)C)O2 ZINC000095727293 IC Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095727296 IC Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2 ZINC000095727297 IC Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095727300 IC Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)O2 ZINC000095727303 IC Annotated Mild C[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)O2 ZINC000095727306 IC Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)O2 ZINC000095727309 IC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2ncc(C#C[C@@H](C)O)cc2C1=O ZINC000095727312 IC Annotated Mild C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2 ZINC000095727315 IC Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095727318 IC Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095727821 IC Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(C)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095727824 IC Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095727829 IC Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095727832 IC Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095727836 IC Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095727839 IC Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095727842 IC Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(C)=O)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095727844 IC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095734291 IC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095734377 IC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095734396 IC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095734464 IC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000095734779 IC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095734953 IC Annotated Mild COCC(=O)N(C)C[C@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095735135 IC Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095735139 IC Annotated Mild Cc1cccc(S(=O)(=O)N2[C@@H]3c4cccc(=O)n4C[C@H]2[C@H](CO)[C@H]3C(=O)N(C)C)c1 ZINC000095755227 IC Annotated Anodyne Cc1cccc(S(=O)(=O)N2[C@@H]3Cn4c(cccc4=O)[C@H]2[C@@H](C(=O)N(C)C)[C@@H]3CO)c1 ZINC000095755229 IC Annotated Anodyne CS(=O)(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)NCc1ccc(F)cc1)[C@@H]2CO ZINC000095755230 IC Annotated Anodyne CS(=O)(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccc(F)cc1 ZINC000095755238 IC Annotated Anodyne O=C(NCc1ccc(F)cc1)[C@@H]1C[C@@H]2C(=O)NCC(=O)N2[C@@H]1c1cccc(OCCO)c1 ZINC000095784329 IC Annotated Anodyne C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23 ZINC000095786121 IC Annotated Anodyne CN(C)CC(=O)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2S(=O)(=O)c1ccccc1 ZINC000095793968 IC Annotated Anodyne CN(C)CC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2S(=O)(=O)c1ccccc1 ZINC000095793971 IC Annotated Anodyne CCCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 ZINC000095795353 IC Annotated Mild CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 ZINC000095795354 IC Annotated Mild CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@H]23)cc1 ZINC000095795355 IC Annotated Mild CCCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 ZINC000095795356 IC Annotated Mild CCCC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 ZINC000095795357 IC Annotated Mild CCCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)CN4CCOCC4)CC(=O)N3[C@H]2CO)cc1 ZINC000095795358 IC Annotated Mild CCCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@H]23)cc1 ZINC000095795360 IC Annotated Mild CCCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)CN4CCOCC4)CC(=O)N3[C@H]2CO)cc1 ZINC000095795362 IC Annotated Mild CN(C)CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2 ZINC000095795569 IC Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)C2CC2)C1 ZINC000095796119 IC Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)C2CC2)C1 ZINC000095796142 IC Annotated Anodyne COCC(=O)N1CC2(CN(S(C)(=O)=O)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO ZINC000095796233 IC Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CN(C(=O)CN2CCOCC2)C1 ZINC000095796315 IC Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CN(C(=O)CN2CCOCC2)C1 ZINC000095796316 IC Annotated Anodyne COCC(=O)N1CC2(C1)CN(S(C)(=O)=O)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095796684 IC Annotated Anodyne COCC(=O)N1CC2(C1)CN(S(C)(=O)=O)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095796722 IC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCN3CCCCC3)N(C(C)=O)[C@@H]21 ZINC000095797113 IC Annotated Anodyne O=C(NCc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1cnccn1 ZINC000095797174 IC Annotated Anodyne O=C(NCc1ccccc1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1cnccn1 ZINC000095797252 IC Annotated Anodyne CN(C)CCCNC(=O)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2cccc(F)c2)c3=O)[C@@H]1CO ZINC000095797616 IC Annotated Anodyne CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1 ZINC000095798099 IC Annotated Mild CN(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1 ZINC000095798100 IC Annotated Mild CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@H]23)cc1 ZINC000095798101 IC Annotated Mild CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@H]23)cc1 ZINC000095798102 IC Annotated Mild CN(C)CC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)Cc4cccnc4)CC(=O)N3[C@H]2CO)cc1 ZINC000095798103 IC Annotated Mild CN(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1 ZINC000095798104 IC Annotated Mild CC(=O)N1[C@@H]2c3ccc(-c4cccc(C(=O)N(C)C)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)O ZINC000095798408 IC Annotated Anodyne C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O ZINC000095808868 IC Annotated Reactive C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)c1ccncc1 ZINC000095810189 IC Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)c1ccncc1 ZINC000095810192 IC Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)c1ccncc1 ZINC000095818665 IC Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCc2cn(nn2)CCCC1=O ZINC000095818666 IC Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C)CC31CN(S(=O)(=O)c2cn(C)cn2)C1 ZINC000095865080 IC Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CN(S(=O)(=O)c2cn(C)cn2)C1 ZINC000095865082 IC Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C)CC31CN(S(=O)(=O)c2cn(C)cn2)C1 ZINC000095865219 IC Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C)CC31CN(S(=O)(=O)c2cn(C)cn2)C1 ZINC000095865220 IC Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CN(C)C1 ZINC000095865517 IC Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CN(C)C1 ZINC000095865518 IC Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C)CC31CN(C(=O)CN2CCOCC2)C1 ZINC000095865519 IC Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CN(C(=O)CN2CCOCC2)C1 ZINC000095865520 IC Annotated Anodyne COCC(=O)N1CC2(C1)CN(C(=O)COC)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095865603 IC Annotated Anodyne COCC(=O)N1CC2(C1)CN(C(=O)COC)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095865605 IC Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CN(C(C)=O)C1 ZINC000095865845 IC Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CN(C(C)=O)C1 ZINC000095865893 IC Annotated Anodyne CCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2S(C)(=O)=O ZINC000095866607 IC Annotated Anodyne CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2S(C)(=O)=O ZINC000095866821 IC Annotated Anodyne CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@H]23)cc1 ZINC000095866916 IC Annotated Mild CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@H]23)cc1 ZINC000095866917 IC Annotated Mild CC(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 ZINC000095866918 IC Annotated Mild CC(C)CC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)CN4CCOCC4)CC(=O)N3[C@H]2CO)cc1 ZINC000095866919 IC Annotated Mild CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 ZINC000095866920 IC Annotated Mild CC(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 ZINC000095866921 IC Annotated Mild CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 ZINC000095866922 IC Annotated Mild CC(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)CN4CCOCC4)CC(=O)N3[C@H]2CO)cc1 ZINC000095866923 IC Annotated Mild O=C(NC[C@@H]1CC[C@@H]2[C@@H](CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])O1)c1cnccn1 ZINC000095866958 IC Annotated Bother C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(C)=O)[C@@H](C(=O)NCCN2CCCCC2)[C@@H]1CO ZINC000095867004 IC Annotated Anodyne CN(C)CC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2S(=O)(=O)c1ccccc1 ZINC000095872064 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N/N=c2\nc(N3C[C@H](O)C[C@@H]3C(=O)O)[nH]c3ccccc23)cc1 ZINC000095872196 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N/N=c2\nc(N3C[C@@H](O)C[C@@H]3C(=O)O)[nH]c3ccccc23)cc1 ZINC000095872197 IC Annotated Anodyne O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(C2=CCCC2)c3=O)[C@@H]1CO ZINC000095879186 IC Annotated Anodyne O=C(NCCc1ccncc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2 ZINC000095879259 IC Annotated Anodyne O=C(NCCc1ccncc1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2ccncc2)c3=O)[C@@H]1CO ZINC000095879260 IC Annotated Anodyne CCCNC(=O)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2cccc(C(=O)N(C)C)c2)c3=O)[C@@H]1CO ZINC000095879788 IC Annotated Anodyne CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@@H]1N2 ZINC000095879789 IC Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N[C@@H](C(=O)N3CCOCC3)[C@@H]2CO)c1 ZINC000095879891 IC Annotated Anodyne COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N4CCOCC4)N[C@@H]32)c1 ZINC000095879892 IC Annotated Anodyne COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]2N1S(C)(=O)=O ZINC000095880204 IC Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1S(C)(=O)=O ZINC000095880205 IC Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N[C@@H](C(=O)N3CCN(C)CC3)[C@@H]2CO)cc1 ZINC000095880359 IC Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N4CCN(C)CC4)N[C@@H]32)cc1 ZINC000095880360 IC Annotated Anodyne O=C(NCCN1CCCCC1)[C@@H]1N[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@@H]2[C@H]1CO ZINC000095880454 IC Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@H]2N1C ZINC000095880478 IC Annotated Anodyne COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@@H]2N1C ZINC000095880479 IC Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(OC)cc4)c3=O)[C@H]2N1S(C)(=O)=O ZINC000095880643 IC Annotated Anodyne COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(OC)cc4)c3=O)[C@@H]2N1S(C)(=O)=O ZINC000095880644 IC Annotated Anodyne CCCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2S(C)(=O)=O ZINC000095880758 IC Annotated Anodyne CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2S(C)(=O)=O ZINC000095880759 IC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C)[C@@H](C(=O)NCCCN2CCOCC2)[C@@H]1CO ZINC000095880799 IC Annotated Anodyne C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCCN3CCOCC3)N(C)[C@@H]21 ZINC000095880800 IC Annotated Anodyne O=C(NCCCN1CCOCC1)[C@@H]1N[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@H]1CO ZINC000095880966 IC Annotated Anodyne O=C(NCCCN1CCOCC1)[C@H]1N[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]2[C@@H]1CO ZINC000095880967 IC Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)N4CCOCC4)[C@H]3N2C)cc1 ZINC000095881347 IC Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N4CCOCC4)[C@@H]3N2C)cc1 ZINC000095881348 IC Annotated Anodyne COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N1S(C)(=O)=O ZINC000095881351 IC Annotated Anodyne COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1S(C)(=O)=O ZINC000095881352 IC Annotated Anodyne O=C(NCCN1CCCCC1)[C@H]1N[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]2[C@@H]1CO ZINC000095884546 IC Annotated Anodyne O=C(NCCN1CCCCC1)[C@@H]1N[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]2[C@H]1CO ZINC000095884547 IC Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N[C@@H](C(=O)N3CCOCC3)[C@@H]2CO)cc1 ZINC000095884640 IC Annotated Anodyne COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N4CCOCC4)N[C@@H]32)cc1 ZINC000095884641 IC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccccc1 ZINC000095885168 IC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccccc1 ZINC000095885169 IC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccccc1 ZINC000095885170 IC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccccc1 ZINC000095885171 IC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccccc1 ZINC000095885172 IC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccccc1 ZINC000095885173 IC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccccc1 ZINC000095885174 IC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccccc1 ZINC000095885175 IC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc(F)cc2)O1)N1CCOCC1 ZINC000095885386 IC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)N1CCOCC1 ZINC000095885387 IC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc(F)cc2)O1)N1CCOCC1 ZINC000095885388 IC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccc(F)cc2)O1)N1CCOCC1 ZINC000095885389 IC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)N1CCOCC1 ZINC000095885390 IC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCOCC1 ZINC000095885878 IC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCOCC1 ZINC000095885879 IC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCOCC1 ZINC000095885880 IC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)N1CCOCC1 ZINC000095885881 IC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)N1CCOCC1 ZINC000095885882 IC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)N1CCOCC1 ZINC000095885883 IC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)N1CCOCC1 ZINC000095885884 IC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCOCC1 ZINC000095885885 IC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)c3ccc(F)cc3)O2)CC1 ZINC000095885968 IC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)c3ccc(F)cc3)O2)CC1 ZINC000095885969 IC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)c3ccc(F)cc3)O2)CC1 ZINC000095885970 IC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)c3ccc(F)cc3)O2)CC1 ZINC000095885971 IC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)c3ccc(F)cc3)O2)CC1 ZINC000095885972 IC Annotated Anodyne CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2F)O1 ZINC000095886193 IC Annotated Anodyne CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2F)O1 ZINC000095886194 IC Annotated Anodyne CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1 ZINC000095886430 IC Annotated Anodyne CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1 ZINC000095886431 IC Annotated Anodyne CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1 ZINC000095886432 IC Annotated Anodyne CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1 ZINC000095886433 IC Annotated Anodyne CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1 ZINC000095886434 IC Annotated Anodyne CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1 ZINC000095886435 IC Annotated Anodyne CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1 ZINC000095886535 IC Annotated Anodyne CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1 ZINC000095886536 IC Annotated Anodyne CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1 ZINC000095886537 IC Annotated Anodyne CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1 ZINC000095886538 IC Annotated Anodyne CS(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]21 ZINC000095886724 IC Annotated Anodyne CS(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@H]21 ZINC000095886725 IC Annotated Anodyne CS(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]21 ZINC000095886726 IC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Cc3ccccc3)O2)CC1 ZINC000095886801 IC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Cc3ccccc3)O2)CC1 ZINC000095886802 IC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Cc3ccccc3)O2)CC1 ZINC000095886803 IC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Cc3ccccc3)O2)CC1 ZINC000095886804 IC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Cc3ccccc3)O2)CC1 ZINC000095886805 IC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Cc3ccccc3)O2)CC1 ZINC000095886806 IC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Cc3ccccc3)O2)CC1 ZINC000095886807 IC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Cc3ccccc3)O2)CC1 ZINC000095886808 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1 ZINC000095886842 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1 ZINC000095886843 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1 ZINC000095886844 IC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1)NCc1ccncc1 ZINC000095886889 IC Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1)NCc1ccncc1 ZINC000095886890 IC Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1)NCc1ccncc1 ZINC000095886891 IC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1)NCc1ccncc1 ZINC000095886892 IC Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1)NCc1ccncc1 ZINC000095886893 IC Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1)NCc1ccncc1 ZINC000095886894 IC Annotated Anodyne Cn1cnc(CCNC(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)C3CCCC3)O2)c1 ZINC000095886988 IC Annotated Anodyne Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)C3CCCC3)O2)c1 ZINC000095886989 IC Annotated Anodyne Cn1cnc(CCNC(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)C3CCCC3)O2)c1 ZINC000095886990 IC Annotated Anodyne Cn1cnc(CCNC(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)C3CCCC3)O2)c1 ZINC000095886991 IC Annotated Anodyne Cn1cnc(CCNC(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)C3CCCC3)O2)c1 ZINC000095886992 IC Annotated Anodyne Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)C3CCCC3)O2)c1 ZINC000095886993 IC Annotated Anodyne Cn1cnc(CCNC(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)C3CCCC3)O2)c1 ZINC000095886994 IC Annotated Anodyne Cn1cnc(CCNC(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)C3CCCC3)O2)c1 ZINC000095886995 IC Annotated Anodyne COC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2OC)O1 ZINC000095887286 IC Annotated Anodyne COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2OC)O1 ZINC000095887287 IC Annotated Anodyne COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2OC)O1 ZINC000095887288 IC Annotated Anodyne COC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2OC)O1 ZINC000095887289 IC Annotated Anodyne COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2OC)O1 ZINC000095887290 IC Annotated Anodyne COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2OC)O1 ZINC000095887291 IC Annotated Anodyne COC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2OC)O1 ZINC000095887292 IC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)c3ccccc3F)O2)CC1 ZINC000095887359 IC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)c3ccccc3F)O2)CC1 ZINC000095887360 IC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)c3ccccc3F)O2)CC1 ZINC000095887362 IC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)c3ccccc3F)O2)CC1 ZINC000095887363 IC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)c3ccccc3F)O2)CC1 ZINC000095887365 IC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)c3ccccc3F)O2)CC1 ZINC000095887368 IC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)c3ccccc3F)O2)CC1 ZINC000095887369 IC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)c3ccccc3F)O2)CC1 ZINC000095887370 IC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3CC3CCOCC3)O2)CC1 ZINC000095887921 IC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3CC3CCOCC3)O2)CC1 ZINC000095887922 IC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3CC3CCOCC3)O2)CC1 ZINC000095887923 IC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3CC3CCOCC3)O2)CC1 ZINC000095887924 IC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3CC3CCOCC3)O2)CC1 ZINC000095887925 IC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3CC3CCOCC3)O2)CC1 ZINC000095887926 IC Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1 ZINC000095888403 IC Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1 ZINC000095888404 IC Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1 ZINC000095888405 IC Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1 ZINC000095888406 IC Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1 ZINC000095888407 IC Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1 ZINC000095888408 IC Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1 ZINC000095888409 IC Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1 ZINC000095888410 IC Annotated Anodyne CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1 ZINC000095891861 IC Annotated Anodyne O=C(CC(F)(F)F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)CN1CCOCC1 ZINC000095894298 IC Annotated Anodyne O=C(CC(F)(F)F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)CN1CCOCC1 ZINC000095894299 IC Annotated Anodyne O=C(CC(F)(F)F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)CN1CCOCC1 ZINC000095894300 IC Annotated Anodyne O=C(CC(F)(F)F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)CN1CCOCC1 ZINC000095894301 IC Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@@H](CO)[C@H]1O2 ZINC000095899687 IC Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@@H]1O2 ZINC000095899688 IC Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCN(C)CC3)O[C@@H](CO)[C@H]1O2 ZINC000095899689 IC Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@@H]1O2 ZINC000095899690 IC Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@@H](CO)[C@@H]1O2 ZINC000095899691 IC Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@H]1O2 ZINC000095899692 IC Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCN(C)CC3)O[C@@H](CO)[C@@H]1O2 ZINC000095899693 IC Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@H]1O2 ZINC000095899694 IC Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@@H](CO)[C@H]1O2 ZINC000095900004 IC Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@@H]1O2 ZINC000095900005 IC Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCN(C)CC3)O[C@@H](CO)[C@H]1O2 ZINC000095900006 IC Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@@H]1O2 ZINC000095900007 IC Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@@H](CO)[C@@H]1O2 ZINC000095900008 IC Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@H]1O2 ZINC000095900009 IC Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCN(C)CC3)O[C@@H](CO)[C@@H]1O2 ZINC000095900010 IC Annotated Anodyne COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@H]1O2 ZINC000095900011 IC Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2 ZINC000095900113 IC Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2 ZINC000095900114 IC Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2 ZINC000095900115 IC Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2 ZINC000095900116 IC Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2 ZINC000095900117 IC Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2 ZINC000095900118 IC Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2 ZINC000095900119 IC Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2 ZINC000095900120 IC Annotated Anodyne O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cnccn2)[C@H](CO)O1)c1ccc2c(c1)OCO2 ZINC000095903786 IC Annotated Anodyne O=C(NCC[C@H]1CC[C@H](NC(=O)c2cnccn2)[C@@H](CO)O1)c1ccc2c(c1)OCO2 ZINC000095903788 IC Annotated Anodyne O=C(NCC[C@@H]1CC[C@H](NC(=O)c2cnccn2)[C@H](CO)O1)c1ccc2c(c1)OCO2 ZINC000095903790 IC Annotated Anodyne O=C(NCC[C@H]1CC[C@@H](NC(=O)c2cnccn2)[C@@H](CO)O1)c1ccc2c(c1)OCO2 ZINC000095903791 IC Annotated Anodyne O=C(NCC[C@H]1CC[C@@H](NC(=O)c2cnccn2)[C@H](CO)O1)c1ccc2c(c1)OCO2 ZINC000095903792 IC Annotated Anodyne O=C(NCC[C@@H]1CC[C@H](NC(=O)c2cnccn2)[C@@H](CO)O1)c1ccc2c(c1)OCO2 ZINC000095903795 IC Annotated Anodyne O=C(NCC[C@H]1CC[C@H](NC(=O)c2cnccn2)[C@H](CO)O1)c1ccc2c(c1)OCO2 ZINC000095903798 IC Annotated Anodyne O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cnccn2)[C@@H](CO)O1)c1ccc2c(c1)OCO2 ZINC000095903800 IC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCC3CCCCC3)O[C@H]2CO)c1 ZINC000095904212 IC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCC3CCCCC3)O[C@@H]2CO)c1 ZINC000095904213 IC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCC3CCCCC3)O[C@H]2CO)c1 ZINC000095904215 IC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]2CO)c1 ZINC000095904217 IC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCC3CCCCC3)O[C@@H]2CO)c1 ZINC000095904219 IC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCC3CCCCC3)O[C@H]2CO)c1 ZINC000095904221 IC Annotated Anodyne Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]2CO)c1 ZINC000095904222 IC Annotated Anodyne O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)C1CCOCC1 ZINC000095904682 IC Annotated Anodyne O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)C1CCOCC1 ZINC000095904683 IC Annotated Anodyne O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)C1CCOCC1 ZINC000095904684 IC Annotated Anodyne O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)C1CCOCC1 ZINC000095904685 IC Annotated Anodyne O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)C1CCOCC1 ZINC000095904686 IC Annotated Anodyne O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)C1CCOCC1 ZINC000095904687 IC Annotated Anodyne O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)C1CCOCC1 ZINC000095904688 IC Annotated Anodyne O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)C1CCOCC1 ZINC000095904689 IC Annotated Anodyne O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1)C1CCOCC1 ZINC000095905137 IC Annotated Anodyne O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1)C1CCOCC1 ZINC000095905138 IC Annotated Anodyne O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1)C1CCOCC1 ZINC000095905139 IC Annotated Anodyne O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1)C1CCOCC1 ZINC000095905140 IC Annotated Anodyne O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1)C1CCOCC1 ZINC000095905141 IC Annotated Anodyne O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1)C1CCOCC1 ZINC000095905142 IC Annotated Anodyne O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1)C1CCOCC1 ZINC000095905143 IC Annotated Anodyne O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1)C1CCOCC1 ZINC000095905144 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095905511 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095905512 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095905513 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095905514 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095905515 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095905516 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095905517 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095905518 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCCCN(C)C)O[C@H]2CO)cc1 ZINC000095905595 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCCCN(C)C)O[C@@H]2CO)cc1 ZINC000095905596 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCCCN(C)C)O[C@H]2CO)cc1 ZINC000095905597 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCCCN(C)C)O[C@@H]2CO)cc1 ZINC000095905598 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCCCN(C)C)O[C@H]2CO)cc1 ZINC000095905599 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCCCN(C)C)O[C@@H]2CO)cc1 ZINC000095905600 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCCCN(C)C)O[C@H]2CO)cc1 ZINC000095905601 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCCCN(C)C)O[C@@H]2CO)cc1 ZINC000095905602 IC Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1 ZINC000095905783 IC Annotated Anodyne O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1 ZINC000095905784 IC Annotated Anodyne O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1 ZINC000095905786 IC Annotated Anodyne O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1 ZINC000095905788 IC Annotated Anodyne O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1 ZINC000095905789 IC Annotated Anodyne O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1 ZINC000095905790 IC Annotated Anodyne O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1 ZINC000095905792 IC Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1 ZINC000095905794 IC Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)c1cnccn1 ZINC000095905817 IC Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)c1cnccn1 ZINC000095905818 IC Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cnccn1 ZINC000095905819 IC Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)c1cnccn1 ZINC000095905820 IC Annotated Anodyne O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cnccn1 ZINC000095905821 IC Annotated Anodyne O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)c1cnccn1 ZINC000095905822 IC Annotated Anodyne O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cnccn1 ZINC000095905823 IC Annotated Anodyne O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cnccn1 ZINC000095905824 IC Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1 ZINC000095905916 IC Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 ZINC000095905917 IC Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1 ZINC000095905918 IC Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 ZINC000095905919 IC Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1 ZINC000095905920 IC Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 ZINC000095905921 IC Annotated Anodyne O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1 ZINC000095905922 IC Annotated Anodyne O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 ZINC000095905923 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCc3ccncn3)O[C@H]2CO)cc1 ZINC000095905924 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)cc1 ZINC000095905925 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCc3ccncn3)O[C@H]2CO)cc1 ZINC000095905926 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)cc1 ZINC000095905927 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCc3ccncn3)O[C@H]2CO)cc1 ZINC000095905928 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)cc1 ZINC000095905929 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccncn3)O[C@H]2CO)cc1 ZINC000095905930 IC Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)cc1 ZINC000095905931 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095906388 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095906389 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095906390 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095906391 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095906392 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095906393 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 ZINC000095906394 IC Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 ZINC000095906395 IC Annotated Anodyne O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1cnccn1 ZINC000095906583 IC Annotated Anodyne O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1cnccn1 ZINC000095906584 IC Annotated Anodyne O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1cnccn1 ZINC000095906585 IC Annotated Anodyne O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1cnccn1 ZINC000095906586 IC Annotated Anodyne O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1cnccn1 ZINC000095906587 IC Annotated Anodyne O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1cnccn1 ZINC000095906588 IC Annotated Anodyne O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1cnccn1 ZINC000095906589 IC Annotated Anodyne O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1cnccn1 ZINC000095906590 IC Annotated Anodyne COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)NCc3ccncn3)O[C@H]2CO)c1 ZINC000095907880 IC Annotated Anodyne COc1cccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)c1 ZINC000095907881 IC Annotated Anodyne COc1cccc(NC(=O)N[C@@H]2C=C[C@H](CC(=O)NCc3ccncn3)O[C@H]2CO)c1 ZINC000095907882 IC Annotated Anodyne COc1cccc(NC(=O)N[C@H]2C=C[C@@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)c1 ZINC000095907883 IC Annotated Anodyne COc1cccc(NC(=O)N[C@H]2C=C[C@@H](CC(=O)NCc3ccncn3)O[C@H]2CO)c1 ZINC000095907884 IC Annotated Anodyne COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)c1 ZINC000095907885 IC Annotated Anodyne Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)c3cnccn3)[C@@H](CO)O2)cc1 ZINC000095908134 IC Annotated Anodyne Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)c3cnccn3)[C@H](CO)O2)cc1 ZINC000095908135 IC Annotated Anodyne Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)c3cnccn3)[C@@H](CO)O2)cc1 ZINC000095908136 IC Annotated Anodyne Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)c3cnccn3)[C@H](CO)O2)cc1 ZINC000095908137 IC Annotated Anodyne Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)c3cnccn3)[C@@H](CO)O2)cc1 ZINC000095908138 IC Annotated Anodyne Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@H](NC(=O)c3cnccn3)[C@H](CO)O2)cc1 ZINC000095908139 IC Annotated Anodyne Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)c3cnccn3)[C@@H](CO)O2)cc1 ZINC000095908140 IC Annotated Anodyne CCN1C[C@]23O[C@H]2C[C@H](O)[C@@]24[C@@H]3C[C@@H]([C@@H]12)[C@@]1(OC(C)=O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC ZINC000095909265 IC Annotated Anodyne in-vitro biogenic COC[C@H]1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2 ZINC000095909331 IC Annotated Anodyne in-vitro biogenic COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000095909333 IC Annotated Anodyne in-vitro biogenic C[C@@H](O)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H]([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O ZINC000095909674 IC Annotated Anodyne in-vitro biogenic COC[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2O ZINC000095911187 IC Annotated Anodyne in-vitro biogenic C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(=O)C(=C)[C@@H](O)COC(C)=O)[C@]1(C)[C@@H]2[C@@H](C=O)CC[C@H]1O ZINC000095911949 IC Annotated Mild in-vitro biogenic COC[C@@H]1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000095912746 IC Annotated Anodyne in-vitro biogenic COC[C@@H]1C(=O)[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2 ZINC000095919403 IC Annotated Anodyne in-vitro biogenic C=CCN1[C@H](C(=O)OC)CN(Cc2cn(Cc3ccc(F)cc3)nn2)CCS1(=O)=O ZINC000096019586 IC Annotated Anodyne C=CCN1[C@@H](C(=O)OC)CN(Cc2cn(Cc3ccc(F)cc3)nn2)CCS1(=O)=O ZINC000096019587 IC Annotated Anodyne C=CCN1[C@H](C(=O)OC)CN(Cc2cn(Cc3ccc(C)cc3)nn2)CCS1(=O)=O ZINC000096019593 IC Annotated Anodyne C=CCN1[C@H](C(=O)OC)CN(Cc2cn(Cc3ccc(OC)cc3)nn2)CCS1(=O)=O ZINC000096019595 IC Annotated Anodyne COC(=O)[C@@H]1CN(C2CC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(F)cc2)nn1 ZINC000096019769 IC Annotated Anodyne COC(=O)[C@H]1CN(C2CC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(F)cc2)nn1 ZINC000096019770 IC Annotated Anodyne CCCN1CCS(=O)(=O)N(Cc2cn(Cc3ccc(F)cc3)nn2)[C@H](C(=O)OC)C1 ZINC000096019771 IC Annotated Anodyne COC(=O)[C@@H]1CN(C2CC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(C)cc2)nn1 ZINC000096019821 IC Annotated Anodyne COC(=O)[C@H]1CN(C2CC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(C)cc2)nn1 ZINC000096019823 IC Annotated Anodyne COC(=O)[C@@H]1CN(C2CC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(OC)cc2)nn1 ZINC000096019839 IC Annotated Anodyne COC(=O)[C@H]1CN(C2CC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(OC)cc2)nn1 ZINC000096019841 IC Annotated Anodyne CN(CCO)[C@@H]1CN(Cc2cn(Cc3ccccc3C(F)(F)F)nn2)S(=O)(=O)C1 ZINC000096020604 IC Annotated Anodyne CN(CCO)[C@H]1CN(Cc2cn(Cc3ccccc3C(F)(F)F)nn2)S(=O)(=O)C1 ZINC000096020605 IC Annotated Anodyne Cc1cc(C)cc(Cn2cc(CN3C[C@H](N4CCN(CCO)CC4)CS3(=O)=O)nn2)c1 ZINC000096020900 IC Annotated Anodyne Cc1cc(C)cc(Cn2cc(CN3C[C@@H](N4CCN(CCO)CC4)CS3(=O)=O)nn2)c1 ZINC000096020901 IC Annotated Anodyne COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3F)C2)nc(CO)c1F ZINC000096173882 IC Annotated Anodyne O=C(N[C@H](C(=O)N1CC[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1 ZINC000096174262 IC Annotated Anodyne CNC(=O)N1CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1 ZINC000096285285 IC Annotated Anodyne CC(=O)O[C@@H]1O[C@@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@H]1O ZINC000096902284 IC Annotated Anodyne in-vitro biogenic O=C(CO)N1CCN(c2ccc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCN1 ZINC000096903303 IC Annotated Anodyne COC(=O)[C@H]1C[C@@H](O)[C@]2(O)C(=O)[C@]3(C[C@H](OC(=O)c4ccccc4)[C@H](C)CO3)O[C@@H]2C1 ZINC000096903764 IC Annotated Anodyne O=C(CO)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCO1 ZINC000096910058 IC Annotated Anodyne CC(=S)NC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)CO)CC3)c(F)c2)C(=O)O1 ZINC000096910066 IC Annotated Anodyne C[C@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO ZINC000096910093 IC Annotated Mild C[C@](O)(c1cn[nH]n1)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO ZINC000096914694 IC Annotated Mild CC(=O)NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000096922135 IC Annotated Anodyne COC[C@@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@@H]2O1 ZINC000096927623 IC Annotated Anodyne COC[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@H]2O1 ZINC000096927624 IC Annotated Anodyne CNC(=O)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCO1 ZINC000096937688 IC Annotated Anodyne O=C(NO)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCO1 ZINC000096937689 IC Annotated Anodyne CC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(N)=O)CC3)c(F)c2)C(=O)O1 ZINC000096937691 IC Annotated Anodyne COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(N)=O)CC3)c(F)c2)C(=O)O1 ZINC000096937693 IC Annotated Anodyne COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCON(C(N)=O)CC3)c(F)c2)C(=O)O1 ZINC000096937694 IC Annotated Anodyne COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(C)=O)CC3)c(F)c2)C(=O)O1 ZINC000096937705 IC Annotated Anodyne COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(C)=O)CC3)c(F)c2)C(=O)O1 ZINC000096937707 IC Annotated Anodyne N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@]12C(=O)N(CCBr)c1ccccc12 ZINC000098082690 IC Annotated Reactive N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@@]12C(=O)N(CCBr)c1ccccc12 ZINC000098082691 IC Annotated Reactive N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@]12C(=O)N(CCCBr)c1ccccc12 ZINC000098084677 IC Annotated Reactive N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@@]12C(=O)N(CCCBr)c1ccccc12 ZINC000098084678 IC Annotated Reactive Cc1[nH]c(C[C@@H]2NC(=O)C(CCC(=O)O)=C2CC(=O)O)c(CCC(=O)O)c1CC(=O)O ZINC000098208116 IC Annotated Anodyne CC[C@H](C)[C@H](N)[C@]1(O)N=C(C2=N/C(=C\c3ccc(O)cc3)C(=O)N2CC(=O)O)[C@@H](C)O1 ZINC000098209263 IC Annotated Anodyne