C[C@@]1(C(=O)O)OC[C@@H](OC(=O)NCCNC(=O)O[C@H]2CO[C@@](C)(C(=O)O)OC2)CO1 ZINC000100035675 IA Annotated Anodyne in-vivo Cc1cc(N([C@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)S(=O)(=O)c2ccc(N)cc2)no1 ZINC000100051344 IA Annotated Anodyne in-man endogenous CC1=C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@](O)(CO)[C@@H](O)[C@@]4(O)OC[C@]13[C@@H]24 ZINC000100077482 IA Annotated Anodyne in-vitro biogenic COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000100088277 IA Annotated Mild in-vitro CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O[C@@H]3OC(CN)=CC[C@@H]3N)[C@@H]2O)OC[C@@]1(C)O ZINC000100299160 IA Annotated Anodyne CN[C@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O[C@@H]3OC(CN)=CC[C@@H]3N)[C@@H]2O)OC[C@@]1(C)O ZINC000100299164 IA Annotated Anodyne CN[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O[C@@H]3OC(CN)=CC[C@@H]3N)[C@@H]2O)OC[C@@]1(C)O ZINC000100299168 IA Annotated Anodyne CN[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O[C@@H]3OC(CN)=CC[C@@H]3N)[C@@H]2O)OC[C@@]1(C)O ZINC000100299171 IA Annotated Anodyne COC1=C(OC)C(=O)C2=C(C1=O)[C@@H](CO)N1[C@H](O)[C@H]3C[C@@H]4[C@H]([C@@H]1[C@@H]2N1CCO[C@H]41)N3C ZINC000100303685 IA Annotated Mild in-vitro NC(=O)C1=C(N)[C@@H](O)[C@H](O)[C@@H](Nc2cc3nc4cc(CO)ccc4oc-3cc2=O)C1=O ZINC000100307550 IA Annotated Mild in-vitro COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@@]1(C)[C@H]4[C@H](O)[C@@H]2O ZINC000100522197 IA Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@@]1(C)[C@@H]4[C@H](O)[C@@H]2O ZINC000100522204 IA Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000100522207 IA Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@@]1(C)[C@@H]4[C@@H](O)[C@@H]2O ZINC000100522212 IA Annotated Mild CC(=O)N[C@@H](CO)C(=O)NCc1ccc2c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n2C ZINC000100604049 IA Annotated Anodyne C=C1CC[C@@H]2[C@@H](OC(=O)[C@@]2(O)CO)[C@@H]2[C@H](C)[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C[C@@H]12 ZINC000100783709 IA Annotated Mild in-man endogenous C=C1CC[C@@H]2[C@@H](OC(=O)[C@@]2(O)CO)[C@H]2[C@H]1C[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]2C ZINC000100783711 IA Annotated Mild in-man endogenous C=C1CC[C@@H]2[C@@H](OC(=O)[C@@]2(O)CO)[C@@H]2[C@H](C)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C[C@@H]12 ZINC000100783714 IA Annotated Mild in-man endogenous C=C1CC[C@@H]2[C@@H](OC(=O)[C@@]2(O)CO)[C@H]2[C@H]1C[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]2C ZINC000100783716 IA Annotated Mild in-man endogenous CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCOCC4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100800612 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4nncn4C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100800692 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4nccn4C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100801562 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4ncc[nH]4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100802169 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4nnnn4C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100802177 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCC[C@H](N)C(=O)O)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100802268 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCC[C@H](N)C(=O)O)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100802271 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4ncccn4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100803470 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4nc[nH]n4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100805655 IA Annotated Mild C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100821905 IA Annotated Mild in-man C[C@H]1O[C@@H](OC[C@@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100821906 IA Annotated Mild in-man C[C@@H]1O[C@H](OC[C@@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100821908 IA Annotated Mild in-man C[C@H]1O[C@H](OC[C@@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100821909 IA Annotated Mild in-man C=C(C)[C@@H](CC=C(C)C)CO[C@@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100828496 IA Annotated Mild in-man C=C(C)[C@H](CC=C(C)C)CO[C@@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100828498 IA Annotated Mild in-man C=C(C)[C@@H](CC=C(C)C)CO[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100828500 IA Annotated Mild in-man C=C(C)[C@H](CC=C(C)C)CO[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100828501 IA Annotated Mild in-man CO[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](C(=O)OC[C@@H](C)O)[C@@H](C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000100828623 IA Annotated Anodyne in-man CO[C@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](C(=O)OC[C@@H](C)O)[C@@H](C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000100828625 IA Annotated Anodyne in-man CO[C@@H]1O[C@@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](C(=O)OC[C@@H](C)O)[C@@H](C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000100828626 IA Annotated Anodyne in-man CO[C@H]1O[C@@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](C(=O)OC[C@@H](C)O)[C@@H](C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000100828628 IA Annotated Anodyne in-man C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)OC[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100829888 IA Annotated Anodyne in-man C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)OC[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100829889 IA Annotated Anodyne in-man C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)OC[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100829890 IA Annotated Anodyne in-man C[C@H]1O[C@H](O[C@@H]2[C@@H](O)OC[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100829891 IA Annotated Anodyne in-man C[C@@H]1O[C@@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000100829910 IA Annotated Anodyne in-man C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100829911 IA Annotated Anodyne in-man C[C@@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000100829913 IA Annotated Anodyne in-man C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)O[C@H](C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100829914 IA Annotated Anodyne in-man O=C(CC[C@H](O)Cc1ccc(O)c(O)c1)OCO[C@@H]1O[C@@H](C(O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100830776 IA Annotated Clean in-man O=C(CC[C@@H](O)Cc1ccc(O)c(O)c1)OCO[C@@H]1O[C@@H](C(O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100830777 IA Annotated Clean in-man O=C(CC[C@H](O)Cc1ccc(O)c(O)c1)OCO[C@H]1O[C@@H](C(O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100830778 IA Annotated Clean in-man O=C(CC[C@@H](O)Cc1ccc(O)c(O)c1)OCO[C@H]1O[C@@H](C(O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100830779 IA Annotated Clean in-man O=C(CC[C@H](O)Cc1cc(O)cc(O)c1)OCO[C@@H]1O[C@@H](C(O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100830784 IA Annotated Anodyne in-man O=C(CC[C@@H](O)Cc1cc(O)cc(O)c1)OCO[C@@H]1O[C@@H](C(O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100830786 IA Annotated Anodyne in-man O=C(CC[C@H](O)Cc1cc(O)cc(O)c1)OCO[C@H]1O[C@@H](C(O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100830788 IA Annotated Anodyne in-man O=C(CC[C@@H](O)Cc1cc(O)cc(O)c1)OCO[C@H]1O[C@@H](C(O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100830790 IA Annotated Anodyne in-man O=C(O)[C@@H]1O[C@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@]3(CCN4)[C@H]2O6)[C@H](O)[C@H](O)[C@@H]1O ZINC000100942875 IA Annotated Anodyne O=C(O)[C@@H]1O[C@@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@]3(CCN4)[C@H]2O6)[C@H](O)[C@H](O)[C@@H]1O ZINC000100942886 IA Annotated Anodyne CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O ZINC000101213322 IA Annotated Anodyne CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3OC(CN)=CC[C@@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O ZINC000101213324 IA Annotated Anodyne CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)/C(=N/CCCCN=C(N)N)C(C)=C1O)[C@@H]2COC(N)=O ZINC000101226885 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCCN=C(N)N)C3=O)N1C[C@H]1N[C@@H]12 ZINC000101226888 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(CSC[C@H](O)CO)C(=N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000101228005 IA Annotated Mild COC[C@@]12CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6O)[C@](O)([C@@H](OC)[C@H]13)[C@@H]4NC2 ZINC000101447744 IA Annotated Anodyne COC[C@]12CC[C@H](O)[C@]34[C@H](NC1)[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O ZINC000101447748 IA Annotated Anodyne CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@]4(CO)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O ZINC000101622659 IA Annotated Mild NC(=O)C[C@H](N)C(=O)OC[C@@H]1S[C@H](CC=O)S[C@@H]1COC(=O)[C@@H](N)CC(N)=O ZINC000101835927 IA Annotated Mild C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2O ZINC000102158139 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CS(=O)(=O)C(C)C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000102177224 IA Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)/C(=N/CCN3CCNCC3)C(C)=C1O)[C@@H]2COC(N)=O ZINC000102192080 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCN4CCNCC4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000102192083 IA Annotated Mild Cn1c(=O)n2n(c1=O)[C@H]1[C@H](O)[C@H]3O[C@@H]3/C(=N/OC[C@@H](O)COCc3ccco3)[C@@H]1CC2 ZINC000102340387 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCN4CCNCC4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000103174089 IA Annotated Mild COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(S(=O)(=O)N(C)C)cnn2C)n1 ZINC000103178534 IA Annotated Anodyne CC[C@]12OC[C@@]34[C@@H](C[C@H]5C(C)=C[C@H](O)[C@@H](O)[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)OC(=O)[C@H](O)[C@@]24O ZINC000103215347 IA Annotated Anodyne O=C(O)[C@@H]1O[C@@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4)[C@H]2O6)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000103227354 IA Annotated Anodyne CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@]4(CO)OC[C@]13[C@@H]2[C@@H](O)[C@H]4O ZINC000103578071 IA Annotated Mild in-vitro biogenic CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@]4(CO)OC[C@]13[C@H]2[C@@H](O)[C@H]4O ZINC000103578077 IA Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@H]2OC[C@@]2(O)[C@@H]2[C@@H]1C(=O)[C@H](O)[C@]1(O)[C@]3(C)CO[C@]1(C)[C@@H](O)C[C@H]3[C@H]2O ZINC000103579444 IA Annotated Anodyne in-vitro biogenic O=C1c2c(O)cc(CO)cc2[C@@H]([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2c(O)ccc(O)c21 ZINC000104381781 IA Annotated Anodyne in-man O=C1c2c(O)cc(CO)cc2[C@@H]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2c(O)ccc(O)c21 ZINC000104381786 IA Annotated Anodyne in-man O=C1c2c(O)cc(CO)cc2[C@@H]([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2ccc(O)c(O)c21 ZINC000104382557 IA Annotated Clean in-man O=C1c2c(O)cc(CO)cc2[C@@H]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2ccc(O)c(O)c21 ZINC000104382563 IA Annotated Clean in-man O=C1c2c(O)cc(O)cc2[C@H]([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2cc(CO)cc(O)c21 ZINC000105512290 IA Annotated Anodyne O=c1[nH]c(=O)c2c([nH]1)n(C[C@H](O)[C@H](O)[C@H](O)CO)c(=O)n2CCCOP(=O)(O)O ZINC000012501842 IA Annotated Anodyne in-vitro O=c1[nH]c(=O)c2c([nH]1)n(C[C@H](O)[C@@H](O)[C@H](O)CO)c(=O)n2CCCOP(=O)(O)O ZINC000012501846 IA Annotated Anodyne in-vivo CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](N2C=C[C@@](N)(O)NC2=O)O[C@@H]1C(=O)O)C(=N)N ZINC000012504450 IA Annotated Anodyne in-vivo O=C1c2c(O)cc(CO)cc2[C@H]([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2ccc(O)c(O)c21 ZINC000013311819 IA Annotated Clean in-man O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2ccc(O)c(O)c21 ZINC000013311823 IA Annotated Clean in-man O=C1c2c(O)cc(CO)cc2[C@H]([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2c(O)ccc(O)c21 ZINC000013311851 IA Annotated Anodyne in-man O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2c(O)ccc(O)c21 ZINC000013311855 IA Annotated Anodyne in-man C[C@@H](CCN(C)C(=N)N)[C@H](N)C(=O)N[C@@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O ZINC000013372527 IA Annotated Anodyne in-vitro NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CNCC(=O)O)c(Cl)c1Cl ZINC000013472889 IA Annotated Anodyne CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000013549482 IA Annotated Mild in-vitro biogenic N=C(N)N1CCC(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)CC1 ZINC000013777962 IA Annotated Anodyne N=C(N)Nc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1 ZINC000013777966 IA Annotated Anodyne COC(=O)C[C@@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(C(=N)N)cc1 ZINC000013777984 IA Annotated Anodyne COC(=O)CC[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(C(=N)N)cc1 ZINC000013777994 IA Annotated Anodyne N=C(N)c1ccc(C(=O)NCC(=O)N2CCN(CCC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1 ZINC000013777995 IA Annotated Anodyne COC(=O)CN1CCN(C(=O)CNC(=O)c2ccc(C(=N)N)cc2)[C@@H](CC(=O)O)C1=O ZINC000013777997 IA Annotated Anodyne NCCCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1 ZINC000013778012 IA Annotated Anodyne COC(=O)CC[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(CCN)cc1 ZINC000013778016 IA Annotated Anodyne NCC(=O)NCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl ZINC000013800644 IA Annotated Anodyne NC1=N[C@@H]2[C@@H](N=C(Br)N2[C@@H]2O[C@H]3CO[P@](=O)(O)O[C@@H]3[C@@H]2O)C(=O)N1 ZINC000013827517 IA Annotated Anodyne NC1=N[C@H]2[C@@H](N=C(Br)N2[C@@H]2O[C@H]3CO[P@](=O)(O)O[C@@H]3[C@@H]2O)C(=O)N1 ZINC000013827520 IA Annotated Anodyne CO/C(CO)=C1\C[C@@]2(OC1=O)[C@H](O)[C@H]1OC(=O)C3=C1[C@@]2(C)[C@H](OC)[C@H](O)[C@@]3(O)C(C)C ZINC000135860185 IA Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSC[C@H](O)CO)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000135860304 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSC[C@@H](O)CO)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000135860357 IA Annotated Mild CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000136155565 IA Annotated Anodyne C=CC(=O)O[C@H]1[C@@H](O)O[C@H](COC(=O)CC[N+](=O)[O-])[C@@H](O)[C@@H]1OC(=O)CC[N+](=O)[O-] ZINC000136526875 IA Annotated Bother CC1=CC[C@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)(C(C)C)CC1 ZINC000137059631 IA Annotated Anodyne CN[C@H]1[C@@H](O)CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)[C@@H]1O ZINC000137411344 IA Annotated Anodyne CO[C@H]1O[C@@H](/C(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)=C2\CC[C@@H]3C[C@H]2C3(C)C)[C@@H](O)[C@H](O)[C@H]1O ZINC000137670241 IA Annotated Anodyne in-vitro NC(=O)OC[C@H](CCCN=C(N)N)NC(=O)OC[C@@H](N)CCCNc1c(N)c(=O)c1=O ZINC000137724849 IA Annotated Mild NC(=O)OC[C@@H](CCCN=C(N)N)NC(=O)OC[C@@H](N)CCCNc1c(N)c(=O)c1=O ZINC000137724974 IA Annotated Mild CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H](O)CC[C@](C)(O)[C@@H]2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000137778362 IA Annotated Anodyne C[C@@H](O)[C@H](N)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000138090416 IA Annotated Anodyne C=C1C[C@H](O)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000138682631 IA Annotated Mild CCCC#CC#CCCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000138871034 IA Annotated Mild C/C=C/C#CC#CCCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000138872535 IA Annotated Mild CN[C@H]1[C@H](O)CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)[C@@H]1O ZINC000138937006 IA Annotated Anodyne CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O ZINC000138942683 IA Annotated Anodyne CC1=C2C[C@@H]3[C@@](C)(C[C@@H]2OC1=O)[C@@H]1C[C@@H]1[C@]3(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000139038867 IA Annotated Anodyne N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 ZINC000139081706 IA Annotated Mild O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2ccc(O)c(O)c21 ZINC000014417223 IA Annotated Clean in-man O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2ccc(O)c(O)c21 ZINC000014417225 IA Annotated Clean in-man O=C1c2c(O)cc(CO)cc2[C@H]([C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2ccc(O)c(O)c21 ZINC000014417227 IA Annotated Clean in-man O=C1c2c(O)cc(CO)cc2[C@H]([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2ccc(O)c(O)c21 ZINC000014417228 IA Annotated Clean in-man O=C1c2c(O)cc(CO)cc2[C@@H]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2c(O)ccc(O)c21 ZINC000014417254 IA Annotated Anodyne in-man O=C1c2c(O)cc(CO)cc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2c(O)ccc(O)c21 ZINC000014417256 IA Annotated Anodyne in-man O=C1c2c(O)cc(CO)cc2[C@@H]([C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2c(O)ccc(O)c21 ZINC000014417258 IA Annotated Anodyne in-man O=C1c2c(O)cc(CO)cc2[C@@H]([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2c(O)ccc(O)c21 ZINC000014417260 IA Annotated Anodyne in-man C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@]3(C#N)C=C[C@@H](O)C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000140679068 IA Annotated Anodyne C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]3(C#N)C=C[C@@H](O)C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000140679248 IA Annotated Anodyne C=C1[C@@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2C[C@@H]1C2(C)C ZINC000141833010 IA Annotated Mild O=S(=O)(O)O[C@H]([C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000143072727 IA Annotated Mild C[S@@](=O)C[C@](C)(O)[C@H]1OC(=O)C=C2[C@@]3(C)[C@@H]4O[C@@H]4[C@H](O)[C@]4(C)C(=O)O[C@H]([C@H]5O[C@@]251)[C@H]34 ZINC000144227785 IA Annotated Anodyne C[S@@](=O)C[C@](C)(O)[C@H]1OC(=O)C=C2[C@@]3(C)[C@@H]4O[C@@H]4[C@@H](O)[C@]4(C)C(=O)O[C@H]([C@H]5O[C@@]251)[C@H]34 ZINC000144227991 IA Annotated Anodyne N#C[C@H](O[C@@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1 ZINC000014503041 IA Annotated Mild in-man endogenous N#C[C@H](O[C@@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1 ZINC000014503044 IA Annotated Mild in-man endogenous N#C[C@H](O[C@@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1 ZINC000014503047 IA Annotated Mild in-man endogenous N#C[C@H](O[C@@H]1O[C@@H](CO[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccccc1 ZINC000014503050 IA Annotated Mild in-man endogenous O=S(=O)(O)O/N=C(\C[C@@H](O)c1ccccc1)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000014503923 IA Annotated Mild in-man O=S(=O)(O)O/N=C(\C[C@@H](O)c1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000014503925 IA Annotated Mild in-man O=S(=O)(O)O/N=C(\C[C@@H](O)c1ccccc1)S[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000014503928 IA Annotated Mild in-man O=S(=O)(O)O/N=C(\C[C@@H](O)c1ccccc1)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000014503931 IA Annotated Mild in-man O=c1[nH]c(=O)c2nc(-c3c[nH]c4ccccc34)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2[nH]1 ZINC000014517578 IA Annotated Anodyne CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014593735 IA Annotated Mild in-man CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014593736 IA Annotated Mild in-man COC1=C(C2=C(OC)[C@](O)(CC(C)=O)C(=O)N(C)C2=O)C(=O)NC(=O)[C@]1(O)CC(C)=O ZINC000014712725 IA Annotated Anodyne C[C@]1(C(=O)O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](C(=O)O)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O1 ZINC000014881279 IA Annotated Anodyne in-vivo NC(N)=NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N=C(N)N)[C@H](O)[C@H]2O)[C@H](N=C(N)N)[C@@H](O)[C@@H]1O ZINC000014949069 IA Annotated Mild NC(N)=NC[C@H]1O[C@H](O[C@@H]2[C@@H](N=C(N)N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N=C(N)N)[C@@H](O)[C@@H]1O ZINC000014949072 IA Annotated Mild C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)[C@@H](CSc1cccc(C=O)c1)CCO2 ZINC000014979163 IA Annotated Anodyne C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)[C@H](CSc1cccc(C=O)c1)CCO2 ZINC000014979166 IA Annotated Anodyne C=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@H](O)C[C@@H]12 ZINC000145058082 IA Annotated Mild CC1(C)[C@H]2CC[C@H](C2)[C@H]1CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000145130864 IA Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@]3(C#N)C=C[C@@H](O)C3)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000146037704 IA Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2C=C[C@@](C#N)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2)[C@H](O)[C@H](O)[C@H]1O ZINC000146038957 IA Annotated Anodyne CO[C@]1(C)C(=O)O[C@H]2/C=C(/C)C[C@H](O)[C@H](O)[C@@]3(C)[C@@H](O)C[C@H](O)[C@H](C)[C@@H]3[C@H](O)[C@@]21O ZINC000146376227 IA Annotated Anodyne C=C(C)[C@@H](CC=C(C)C)CO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000146645685 IA Annotated Mild C=C1[C@H](O)C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000146799791 IA Annotated Mild biogenic C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000147072295 IA Annotated Mild COC(=O)c1cc(O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)ccc1O ZINC000147845477 IA Annotated Anodyne Cn1c(=O)c2c(ncn2CCCCOc2ccc3c(c2)[n+]([O-])nc(N)[n+]3[O-])n(C)c1=O ZINC000001644177 IA Annotated Anodyne C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120419 IA Annotated Mild in-man C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120420 IA Annotated Mild in-man C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120421 IA Annotated Mild in-man C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120422 IA Annotated Mild in-man CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120469 IA Annotated Anodyne in-man endogenous CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120470 IA Annotated Anodyne in-man endogenous CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120471 IA Annotated Anodyne in-man endogenous CC(C)=CCC/C(C)=C\CO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120472 IA Annotated Anodyne in-man endogenous CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120473 IA Annotated Anodyne in-man endogenous CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120474 IA Annotated Anodyne in-man endogenous CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120475 IA Annotated Anodyne in-man endogenous CC(C)=CCC/C(C)=C\CO[C@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015120476 IA Annotated Anodyne in-man endogenous COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)o1)N1C(=O)CN(CCO)C(=O)[C@@]21C ZINC000015941157 IA Annotated Anodyne CC1(C(=O)O)OCC(OC(=O)NCCNC(=O)OC2COC(C)(C(=O)O)OC2)CO1 ZINC000016051760 IA Annotated Anodyne CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O[C@@H]3O[C@@H](CN)CC[C@@H]3N)[C@@H]2O)OC[C@@]1(C)O ZINC000016976727 IA Annotated Anodyne CN[C@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O[C@@H]3O[C@@H](CN)CC[C@@H]3N)[C@@H]2O)OC[C@@]1(C)O ZINC000016976733 IA Annotated Anodyne CN[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O[C@@H]3O[C@@H](CN)CC[C@@H]3N)[C@@H]2O)OC[C@@]1(C)O ZINC000016976739 IA Annotated Anodyne CN[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O[C@@H]3O[C@@H](CN)CC[C@@H]3N)[C@@H]2O)OC[C@@]1(C)O ZINC000016976743 IA Annotated Anodyne CN[C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@H](O[C@H]3O[C@H]([C@H](C)N)CC[C@@H]3N)[C@H]2O)OC[C@@H]1O ZINC000169297106 IA Annotated Anodyne CN[C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@@H]3N)[C@H]2O)OC[C@@H]1O ZINC000169297107 IA Annotated Anodyne CN[C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@H](O[C@H]3O[C@@H]([C@H](C)N)CC[C@@H]3N)[C@H]2O)OC[C@@H]1O ZINC000169297108 IA Annotated Anodyne CN[C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@H](O[C@H]3O[C@@H]([C@@H](C)N)CC[C@@H]3N)[C@H]2O)OC[C@@H]1O ZINC000169297109 IA Annotated Anodyne CN[C@H]1[C@@H](O)CO[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@@H](CN)CC[C@@H]3N)[C@@H](N)C[C@H]2N)[C@@H]1O ZINC000169302603 IA Annotated Anodyne CN[C@@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@@H](CN)CC[C@@H]3N)[C@@H](N)C[C@H]2N)OC[C@@H]1O ZINC000169302604 IA Annotated Anodyne CN[C@H]1[C@@H](O)CO[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@H](O[C@H]3O[C@@H](CN)CC[C@@H]3N)[C@H]2O)[C@@H]1O ZINC000169302606 IA Annotated Anodyne CN[C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@H](O[C@H]3O[C@@H](CN)CC[C@@H]3N)[C@H]2O)OC[C@@H]1O ZINC000169302607 IA Annotated Anodyne CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@H]2O)OC[C@@]1(C)O ZINC000169303260 IA Annotated Anodyne CC1=CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1 ZINC000169308868 IA Annotated Anodyne CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCN3CCOCC3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169311095 IA Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCOCC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169311096 IA Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCN3CCOCC3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169311098 IA Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCC[C@@H](N)C(=O)O)C3=O)N1C[C@H]1N[C@H]12 ZINC000169311969 IA Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(NCC[C@@H](N)C(=O)O)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169311971 IA Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCC[C@@H](N)C(=O)O)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169311972 IA Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(NCC[C@@H](N)C(=O)O)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169311974 IA Annotated Mild C[C@H]1O[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O[C@@H]3C[C@@H](CN)[C@@H](O)C[C@@H]3N)[C@@H]2O)[C@@H](N)[C@@H](O)[C@@H]1O ZINC000169314987 IA Annotated Anodyne CN1C(=O)[C@@H]2NC(SSC3=N[C@H]4[C@@H](N3)C(=O)N(C)C(=O)N4C)=N[C@@H]2N(C)C1=O ZINC000169315298 IA Annotated Reactive NC[C@H]1C[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O[C@@H]3OC[C@@H](O)[C@@H](N)[C@@H]3O)[C@@H]2O)[C@@H](N)C[C@@H]1O ZINC000169319749 IA Annotated Anodyne O=NN(CCCl)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](NC(=O)N(CCCl)N=O)[C@@H]1O ZINC000169336373 IA Annotated Reactive O=NN(CCCl)C(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O ZINC000169336375 IA Annotated Reactive CCOCCC(=O)NCC(=O)N[C@H]1[C@H](C)O[C@H](Nc2ncnc3[nH]cnc23)[C@@H](O)[C@@H]1O ZINC000169338190 IA Annotated Anodyne NC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H]([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](N)[C@@H]3O)[C@@H]2O)O1 ZINC000169349725 IA Annotated Anodyne NC[C@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H]([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](N)[C@@H]3O)[C@@H]2O)O1 ZINC000169349726 IA Annotated Anodyne NC[C@@H]1CC[C@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H]([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](N)[C@@H]3O)[C@@H]2O)O1 ZINC000169349728 IA Annotated Anodyne NC[C@H]1CC[C@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H]([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](N)[C@@H]3O)[C@@H]2O)O1 ZINC000169349729 IA Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCN4CCNCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169359247 IA Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCN4CCNCC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169359248 IA Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)/C(=N/CCN3CCNCC3)C(C)=C1O)[C@@H]2COC(N)=O ZINC000169359249 IA Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCCN=C(N)N)C3=O)N1C[C@H]1N[C@H]12 ZINC000169369297 IA Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCCN=C(N)N)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169369298 IA Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)/C(=N/CCCCN=C(N)N)C(C)=C1O)[C@@H]2COC(N)=O ZINC000169369299 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(CSC[C@@H](O)CO)C(=N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000169369338 IA Annotated Mild CNC(=O)[C@]12CN(C)C(=S)C(=O)N1[C@@H]1C[C@]3(O[C@H](C)C(C)(C)C3=O)[C@@H](O)[C@]1(O)C2 ZINC000169639326 IA Annotated Anodyne N[C@@H](CO)C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](N)CO)s2)s1 ZINC000169697910 IA Annotated Anodyne CC(=O)N[C@H]1[C@@H](O)C=C([P@@](=O)(O)CCO[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2O)C[C@@H]1O ZINC000169721076 IA Annotated Anodyne CC(=O)N[C@H]1[C@@H](O)C=C([P@@](=O)(O)CCO[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2O)C[C@@H]1O ZINC000169721077 IA Annotated Anodyne COc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)n1C ZINC000017220096 IA Annotated Anodyne COc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)n1C ZINC000017220098 IA Annotated Anodyne COc1nc(N[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)n1C ZINC000017220101 IA Annotated Anodyne COc1nc(N[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)n1C ZINC000017220104 IA Annotated Anodyne O=C1c2c(O)cc(O)cc2[C@@H]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2cc(CO)cc(O)c21 ZINC000017222551 IA Annotated Anodyne O=C1c2c(O)cc(O)cc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2cc(CO)cc(O)c21 ZINC000017222554 IA Annotated Anodyne O=C1c2c(O)cc(O)cc2[C@@H]([C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2cc(CO)cc(O)c21 ZINC000017222556 IA Annotated Anodyne O=C1c2c(O)cc(O)cc2[C@@H]([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2cc(CO)cc(O)c21 ZINC000017222559 IA Annotated Anodyne CCOC(=O)[C@@H]1CN1C1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000194967472 IA Annotated Mild CCOC(=O)[C@H]1CN1C1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@]1(OC)[C@@H]3N[C@@H]3CN21 ZINC000194967486 IA Annotated Mild NCC(=O)OCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(COC(=O)CN)C(=O)[C@@H]2[C@H]31 ZINC000195463046 IA Annotated Anodyne NCC(=O)OCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(COC(=O)CN)C(=O)[C@@H]3[C@H]12 ZINC000195463052 IA Annotated Anodyne NCC(=O)OCN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(COC(=O)CN)C(=O)[C@@H]2[C@H]31 ZINC000195463057 IA Annotated Anodyne NCC(=O)OCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(COC(=O)CN)C(=O)[C@@H]3[C@H]12 ZINC000195463064 IA Annotated Anodyne CN1C(=O)N/C(=C\c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@@H](O)[C@@H](O)CO)cc2)C1=O ZINC000195466754 IA Annotated Mild CN1C(=O)N/C(=C\c2ccc(S(=O)(=O)N/N=C\[C@@H](O)[C@H](O)[C@@H](O)CO)cc2)C1=O ZINC000195466756 IA Annotated Mild CN1C(=O)N/C(=C\c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@@H](O)CO)cc2)C1=O ZINC000195466760 IA Annotated Mild O=C1NC(=O)/C(=C/c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)cc2)N1 ZINC000195514449 IA Annotated Mild O=C1NC(=O)/C(=C/c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)cc2)N1 ZINC000195514451 IA Annotated Mild O=C1NC(=O)/C(=C/c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc2)N1 ZINC000195514452 IA Annotated Mild NCCCNCCCCN(CCCN)CCCC[C@]12B3B4B5B6B3B6[C@@]1(CCN)B5B1B4B12 ZINC000197969163 IA Annotated Anodyne NCCCNCCCCN(CCCN)CCCC[C@@]12B3B4B5B6B7B(B51)B7[C@@]2(CCN)B6B43 ZINC000197969171 IA Annotated Anodyne NCCCNCCCCN(CCCN)CCCC[C@]12B3B4B5B6B3B6[C@]1(CCN)B5B1B4B12 ZINC000197969177 IA Annotated Anodyne NCCCNCCCCN(CCCN)CCCC[C@@]12B3B4B5B6B3B6[C@]1(CCN)B5B1B4B12 ZINC000197969184 IA Annotated Anodyne Cc1ccccc1CN1CCN(C(=O)[C@H]2O[C@@H](n3cnc(C(N)=O)n3)[C@H](O)[C@@H]2O)CC1 ZINC000199715290 IA Annotated Anodyne NC(=O)c1ncn([C@@H]2O[C@H](C(=O)N3CCCN(Cc4ccccc4F)CC3)[C@@H](O)[C@H]2O)n1 ZINC000199715315 IA Annotated Anodyne O=S(=O)(O)O[C@H]([C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000200849450 IA Annotated Mild CO[C@@]1(NC(=O)CCC[C@H](N)C(=O)O)C(=O)N2[C@H](C(=O)O)C(COC(N)=O)=CS[C@H]21 ZINC000205014023 IA Annotated Anodyne O=S(=O)(O)O[C@H]([C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@@H](O)[C@@H](O)[C@@H](O)CO ZINC000205240661 IA Annotated Mild O=S(=O)(O)O[C@H]([C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@@H](O)[C@H](O)[C@@H](O)CO ZINC000205280561 IA Annotated Mild CC1=CC[C@H](C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1 ZINC000205466867 IA Annotated Anodyne C=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1C[C@H](O)[C@@](C)(O)[C@H]1COC(=O)CC(C)C ZINC000205857867 IA Annotated Mild Cc1cc(O)c2c(c1)[C@](O)([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)cc(O)c1C2=O ZINC000206549396 IA Annotated Anodyne CC[C@H](C)[C@H](NCCC1OCC(C)(C)CO1)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000209645612 IA Annotated Anodyne CC(C)C[C@H](NCCC1OCC(C)(C)CO1)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000209653142 IA Annotated Anodyne CC(C)C[C@H](NCCC1OCC(C)(C)CO1)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000209653208 IA Annotated Anodyne O=C(Nc1ccnc(N2CCNCC2)n1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O ZINC000220093826 IA Annotated Mild C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000221528044 IA Annotated Mild Cc1cc(N([C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)S(=O)(=O)c2ccc(N)cc2)no1 ZINC000230061108 IA Annotated Anodyne in-man N#C[C@@H](O[C@@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000230066104 IA Annotated Mild in-man N#C[C@H](O[C@@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000230066112 IA Annotated Mild in-man N#C[C@@H](O[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000230066118 IA Annotated Mild in-man N#C[C@H](O[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000230066125 IA Annotated Mild in-man O=S(=O)(O)O/N=C(\C[C@@H](O)c1ccccc1)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000230089235 IA Annotated Mild in-man O=S(=O)(O)O/N=C(\C[C@H](O)c1ccccc1)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000230089241 IA Annotated Mild in-man O=S(=O)(O)O/N=C(\C[C@@H](O)c1ccccc1)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000230089246 IA Annotated Mild in-man O=S(=O)(O)O/N=C(\C[C@H](O)c1ccccc1)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000230089249 IA Annotated Mild in-man O=C1c2c(O)cc(CO)cc2[C@@H]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2c(O)ccc(O)c21 ZINC000230101758 IA Annotated Anodyne in-man O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2c(O)ccc(O)c21 ZINC000230101761 IA Annotated Anodyne in-man O=C1c2c(O)cc(CO)cc2[C@@H]([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2c(O)ccc(O)c21 ZINC000230101766 IA Annotated Anodyne in-man O=C1c2c(O)cc(CO)cc2[C@H]([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2c(O)ccc(O)c21 ZINC000230101772 IA Annotated Anodyne in-man O=C1c2c(O)cc(CO)cc2[C@@H]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2ccc(O)c(O)c21 ZINC000230102881 IA Annotated Clean in-man O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2ccc(O)c(O)c21 ZINC000230102886 IA Annotated Clean in-man O=C1c2c(O)cc(CO)cc2[C@@H]([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2ccc(O)c(O)c21 ZINC000230102892 IA Annotated Clean in-man O=C1c2c(O)cc(CO)cc2[C@H]([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2ccc(O)c(O)c21 ZINC000230102897 IA Annotated Clean in-man Nc1nc2ncc([C@@H](O)[C@H](O)CO[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)nc2c(=O)[nH]1 ZINC000238734109 IA Annotated Anodyne CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2cc(F)c(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N ZINC000238736169 IA Annotated Anodyne CC1=CC[C@H](C(C)(C)O[C@@H]2O[C@@H](CO[C@@H]3OC[C@](O)(CO)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)CC1 ZINC000238736860 IA Annotated Anodyne N#C[C@@H](O[C@@H]1O[C@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 ZINC000238736999 IA Annotated Mild CO[C@H]1[C@@H](O)[C@H](N)[C@H](O[C@H]2O[C@@H](CN)CC[C@@H]2N)[C@@H](O)[C@H]1N(C)C(=O)CNC(N)=O ZINC000238737938 IA Annotated Anodyne CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O ZINC000238739640 IA Annotated Anodyne COC(OC)[C@@H](O)[C@@H]1OC[C@H](O)[C@H]1O[C@@H]1O[C@@H]2CO[C@](C)(C(=O)O)O[C@@H]2[C@H](O)[C@H]1O ZINC000238741462 IA Annotated Anodyne C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238744012 IA Annotated Mild CN[C@H]1[C@H](O)[C@@H](O[C@H]2C[C@@H](O[C@@H]3OC(CN)=CC[C@H]3N)[C@H](N)C[C@@H]2N)OC[C@]1(C)O ZINC000238744264 IA Annotated Anodyne Nc1ccc(S(=O)(=O)Nc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cn2)cc1 ZINC000238744901 IA Annotated Anodyne O=S(=O)(O)O/N=C(/C[C@H](O)c1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238745125 IA Annotated Mild C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)N3CC[S@@](=O)[C@H]3C[C@H]21 ZINC000238745495 IA Annotated Mild N#C[C@H](O[C@@H]1O[C@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 ZINC000238745980 IA Annotated Mild N#C[C@@H](O[C@H]1O[C@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1 ZINC000238746080 IA Annotated Mild O=C1c2c(O)cccc2[C@](O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21 ZINC000238747901 IA Annotated Anodyne CC(=O)OCC1=C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3[C@H](CO)O[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12 ZINC000238749046 IA Annotated Anodyne C=CC(=O)O[C@@H]1[C@@H](OC(=O)CC[N+](=O)[O-])[C@@H](O)O[C@H](COC(=O)CC[N+](=O)[O-])[C@H]1O ZINC000238750917 IA Annotated Bother CC(/C=C/[C@@]1(O)C(C)(C)[C@@H](O)CC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\CO ZINC000238751322 IA Annotated Anodyne O=S(=O)(O)O/N=C(\Cc1cccc(O)c1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238751443 IA Annotated Mild CO[C@H]1[C@@H](O)[C@@H](N)[C@H](O[C@@H]2O[C@@H]([C@H](C)N)CC[C@@H]2N)[C@H](O)[C@H]1N(C)C(=O)CNC=O ZINC000238752516 IA Annotated Anodyne O=S(=O)(O)/[N+]([O-])=C(/C[C@@H](O)c1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238752772 IA Annotated Mild CO[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O[C@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000238755659 IA Annotated Clean C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O ZINC000238757859 IA Annotated Mild O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)ccc(O)c21 ZINC000238759707 IA Annotated Anodyne O=S(=O)(O)O/N=C(\C[C@H](O)c1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238760271 IA Annotated Mild CC1=CC[C@H](O)[C@@]2(CO)CC[C@@H](C(C)(C)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000238760604 IA Annotated Anodyne C/C=C\C#CC#CCCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238761467 IA Annotated Mild CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238761625 IA Annotated Anodyne C=C(CO)[C@H]1C[C@H](OC(=O)CC(C)C)[C@@](C)(O)[C@H]1CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000238761993 IA Annotated Mild O=S(=O)(O)O/N=C(/Cc1ccc(O)c(O)c1)S[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000238762050 IA Annotated Mild O=S(=O)(O)O/N=C(\C[C@@H](O)c1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238762883 IA Annotated Mild O=S(=O)(O)O/N=C(/C[C@@H](O)c1ccccc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238762895 IA Annotated Mild N#C[C@H](O[C@H]1CO[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)c1ccccc1 ZINC000238763240 IA Annotated Mild CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238763273 IA Annotated Anodyne CS(=O)(=O)CCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000238763976 IA Annotated Mild CC(C)=CCC/C(C)=C\O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238764140 IA Annotated Anodyne CC(C)=CCC/C(C)=C/O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238764154 IA Annotated Anodyne CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC([C@@H](O)[C@@H](O)/C=C/[C@H](C)O)=C(C)C2=O)[C@@H]1O ZINC000238766277 IA Annotated Mild C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238766907 IA Annotated Mild CO[C@H]1[C@H](O)[C@H](N)[C@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@@H]2N)[C@@H](O)[C@H]1N(C)C(=O)CNC=O ZINC000238767293 IA Annotated Anodyne CC1(C)[C@H]2CC=C(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]1C2 ZINC000238768972 IA Annotated Anodyne O=C(C[C@H](O)C(C(=O)O)C(=O)O)NCCCCNC(=O)C[C@@H](O)C(C(=O)O)C(=O)O ZINC000238769912 IA Annotated Anodyne C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O ZINC000238770010 IA Annotated Mild N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 ZINC000238770189 IA Annotated Mild CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(C)=O)[C@H]1OC(C)=O ZINC000238770332 IA Annotated Anodyne CO[C@H]1C[C@@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@H]2N)[C@@H](O)[C@@H]1N(C)C(=O)CNC(N)=O ZINC000238772966 IA Annotated Anodyne O=c1[nH]c(=O)c2nc(-c3c[nH]c4ccccc34)c(=O)n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2[nH]1 ZINC000238774170 IA Annotated Anodyne CC(=O)N[C@@H](COC(C)=O)[C@@H](NC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O ZINC000238775033 IA Annotated Anodyne O=C(/C=C/c1ccccc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238775366 IA Annotated Anodyne COC(=O)[C@@](C)(O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238775505 IA Annotated Mild CO[C@@H]1[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H]([C@H](C)N)CC[C@@H]2N)[C@@H](O)[C@@H]1N(C)C(=O)CN ZINC000238775941 IA Annotated Anodyne CC(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@]21O ZINC000238776529 IA Annotated Anodyne C[C@H](C(=O)NCCOC(=O)C[C@](O)(CC(=O)O)C(=O)O)N1C(=O)CC[C@@]1(O)C(=O)O ZINC000238777367 IA Annotated Anodyne CO[C@@H]1[C@@H](O)[C@@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@@H]2N)[C@@H](O)[C@H]1N(C)C(=O)CNC(N)=O ZINC000238779249 IA Annotated Anodyne COc1cc(CCO[C@@H]2O[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O ZINC000238779476 IA Annotated Anodyne O=S(=O)(O)O/N=C(/Cc1cccc(O)c1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238780479 IA Annotated Mild C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238781973 IA Annotated Mild C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238782124 IA Annotated Mild CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC([C@@H](O)[C@@H](O)/C=C\[C@H](C)O)=C(C)C2=O)[C@@H]1O ZINC000238783832 IA Annotated Mild CC(=O)OCC1=C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12 ZINC000238785005 IA Annotated Anodyne COC(=O)[C@@](C)(O)C/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238787578 IA Annotated Mild C=C(CO)[C@H]1C[C@H](OC(=O)CC(C)C)[C@@](C)(O)[C@H]1CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238788225 IA Annotated Mild CC1=CC(=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)[C@@]12CC[C@H]([C@@](C)(O)CO)C2 ZINC000238788947 IA Annotated Mild C[S@](=O)/C=C\CC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238789236 IA Annotated Mild N#C[C@@H](O[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000253501114 IA Annotated Mild in-man endogenous N#C[C@@H](O[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000253501115 IA Annotated Mild in-man endogenous N#C[C@@H](O[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000253501116 IA Annotated Mild in-man endogenous N#C[C@@H](O[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000253501117 IA Annotated Mild in-man endogenous CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCOCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253633595 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCOCC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253633597 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCC[C@H](N)C(=O)O)C3=O)N1C[C@H]1N[C@H]12 ZINC000253635285 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCC[C@H](N)C(=O)O)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253635291 IA Annotated Mild C[C@@H]1O[C@H](OCCO[C@@H]2C[C@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O ZINC000253635562 IA Annotated Anodyne C[C@@H]1O[C@H](OCCO[C@@H]2C[C@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000253635563 IA Annotated Anodyne C[C@@H]1O[C@H](OCCO[C@@H]2C[C@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253635564 IA Annotated Anodyne C[C@@H]1O[C@H](OCCO[C@@H]2C[C@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000253635565 IA Annotated Anodyne C[C@@H]1O[C@H](OC(C)(C)COC[C@@H]2C[C@H](O)[C@H](O)[C@H](OCC(=O)O)C2)[C@H](O)[C@H](O)[C@H]1O ZINC000253636352 IA Annotated Anodyne C[C@@H]1O[C@H](OC(C)(C)COC[C@@H]2C[C@H](O)[C@H](O)[C@H](OCC(=O)O)C2)[C@H](O)[C@@H](O)[C@H]1O ZINC000253636354 IA Annotated Anodyne C[C@@H]1O[C@H](OC(C)(C)COC[C@@H]2C[C@H](O)[C@H](O)[C@H](OCC(=O)O)C2)[C@H](O)[C@H](O)[C@@H]1O ZINC000253636356 IA Annotated Anodyne C[C@@H]1O[C@H](OC(C)(C)COC[C@@H]2C[C@H](O)[C@H](O)[C@H](OCC(=O)O)C2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253636358 IA Annotated Anodyne N=c1c(O)c(O)/c1=N\CCC[C@H](N)COC(=O)N[C@H](CCCN=C(N)N)COC(N)=O ZINC000253638262 IA Annotated Mild NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2NC(=O)OCc2ccccc2)[C@@H]2N[C@H]2[C@@H]1O ZINC000253638775 IA Annotated Anodyne NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2NC(=O)OCc2ccccc2)[C@@H]2N[C@H]2[C@H]1O ZINC000253638777 IA Annotated Anodyne NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2NC(=O)OCc2ccccc2)[C@@H]2N[C@@H]2[C@@H]1O ZINC000253638778 IA Annotated Anodyne NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@H]2NC(=O)OCc2ccccc2)[C@@H]2N[C@@H]2[C@H]1O ZINC000253638780 IA Annotated Anodyne CN[C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@@H]3N)[C@H]2O)OC[C@@H]1O ZINC000253669468 IA Annotated Anodyne CN[C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@@H](CN)CC[C@@H]3N)[C@H]2O)OC[C@@H]1O ZINC000253669470 IA Annotated Anodyne CN[C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@H]2O)OC[C@@H]1O ZINC000253669473 IA Annotated Anodyne CN[C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@@H](CN)CC[C@H]3N)[C@H]2O)OC[C@@H]1O ZINC000253669476 IA Annotated Anodyne CS[C@@H]1O[C@H]([C@H](NC(=O)/C=C/c2c(C)nc(O)nc2O)[C@H](C)O)[C@H](O)[C@H](O)[C@H]1O ZINC000253695102 IA Annotated Anodyne CS[C@@H]1O[C@H]([C@H](NC(=O)/C=C/c2c(C)nc(O)nc2O)[C@H](C)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253695111 IA Annotated Anodyne CS[C@@H]1O[C@H]([C@H](NC(=O)/C=C/c2c(C)nc(O)nc2O)[C@H](C)O)[C@H](O)[C@H](O)[C@@H]1O ZINC000253695119 IA Annotated Anodyne CS[C@@H]1O[C@H]([C@H](NC(=O)/C=C/c2c(C)nc(O)nc2O)[C@H](C)O)[C@H](O)[C@@H](O)[C@H]1O ZINC000253695128 IA Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCCN=C(N)N)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253710488 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCCN=C(N)N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000253710495 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCCN=C(N)N)C3=O)N1C[C@H]1N[C@H]12 ZINC000253710500 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCN4CCNCC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253855538 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCN4CCNCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253855540 IA Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCN4CCNCC4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000253855542 IA Annotated Mild NCC(=O)OCN1C(=O)[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(COC(=O)CN)C(=O)[C@H]43)[C@H]2C1=O ZINC000254133301 IA Annotated Anodyne NCC(=O)OCN1C(=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(COC(=O)CN)C(=O)[C@H]21 ZINC000254133304 IA Annotated Anodyne NCC(=O)OCN1C(=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(COC(=O)CN)C(=O)[C@@H]21 ZINC000254133306 IA Annotated Anodyne NCC(=O)OCN1C(=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(COC(=O)CN)C(=O)[C@@H]21 ZINC000254133307 IA Annotated Anodyne COc1nc(N[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)c(N[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(=O)n1C ZINC000254194064 IA Annotated Anodyne COc1nc(N[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)c(N[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)c(=O)n1C ZINC000254194065 IA Annotated Anodyne COc1nc(N[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)c(N[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)c(=O)n1C ZINC000254194066 IA Annotated Anodyne COc1nc(N[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)c(N[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(=O)n1C ZINC000254194067 IA Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@]21O ZINC000255193284 IA Annotated Anodyne C=C1C[C@@H](O)[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000255194021 IA Annotated Mild C=C1C[C@@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000255194022 IA Annotated Mild CC(C)=CC(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@]21O ZINC000255198018 IA Annotated Anodyne CC[C@@]12OC[C@@]34[C@@H](C[C@H]5C(C)=C[C@H](O)[C@@H](O)[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)OC(=O)[C@H](O)[C@@]24O ZINC000255198757 IA Annotated Anodyne CO[C@H]1OC[C@H](O[C@H]2OC[C@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000255198771 IA Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)[C@H](O)C[C@H]2O ZINC000255200130 IA Annotated Mild CC1(C)[C@@H]2C[C@H](O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)[C@H]1C2 ZINC000255200784 IA Annotated Anodyne CC1=CC(=O)[C@@H](O)[C@]2(C)[C@@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@H]12)OC(=O)[C@H](O)[C@@]5(O)[C@](C)(O)[C@H]4O ZINC000255201279 IA Annotated Mild CO[C@H]1C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]4(O)[C@]5(C)OC[C@]34[C@H]([C@@H](O)[C@@H]5O)[C@@]2(C)[C@@H]1O ZINC000255202868 IA Annotated Anodyne CO[C@@H]1[C@H](O)[C@@H](C(C)(C)O)[C@@H]2C(=O)O[C@@H]3[C@@H](O)[C@]4(C[C@@H]([C@H](C)O)C(=O)O4)[C@@]1(C)[C@]23O ZINC000255203087 IA Annotated Anodyne CN[C@@H]1[C@H](O)CO[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3OC(CN)=CC[C@H]3N)[C@H](N)C[C@H]2N)[C@H]1O ZINC000255205139 IA Annotated Anodyne O[C@@H]1[C@@H](O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)CO[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O ZINC000255207300 IA Annotated Anodyne CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O ZINC000255209528 IA Annotated Mild CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H]4CC[C@@H]3N=C4C)[C@@H](N)C[C@H]2N)OC[C@]1(C)O ZINC000255209654 IA Annotated Anodyne C=C1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@H](O)C[C@@H]12 ZINC000255209704 IA Annotated Mild CN[C@H]1[C@@H](O)CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)[C@@H]1O ZINC000255210929 IA Annotated Anodyne C=C1[C@@H](O)C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)C[C@@H]12 ZINC000255212055 IA Annotated Mild C=C1[C@H](O)C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000255212056 IA Annotated Mild C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)C[C@@](C)(O)[C@@H]1C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@H]21 ZINC000255213030 IA Annotated Mild CO[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000255213214 IA Annotated Anodyne C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)[C@H](O)C[C@H]2O ZINC000255214529 IA Annotated Mild C[C@H](N)[C@@H]1CC[C@@H](N)[C@H](O[C@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@H]3OC[C@](C)(O)[C@@H](N)[C@@H]3O)[C@@H]2O)O1 ZINC000255215290 IA Annotated Anodyne C[C@H](N)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](N)[C@@H]3O)[C@@H]2O)O1 ZINC000255215293 IA Annotated Anodyne C[C@H](N)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@@H](N)[C@H]3O)[C@@H]2O)O1 ZINC000255215296 IA Annotated Anodyne CNCC1=CC[C@@H](N)[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@@H](N)[C@@H]3O)[C@H]2O)O1 ZINC000255217987 IA Annotated Anodyne C=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12 ZINC000255218945 IA Annotated Mild C/C1=C\[C@H]2OC(=O)[C@](C)(O)[C@@H]2CC/C(CO)=C/C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255220841 IA Annotated Anodyne CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000255221149 IA Annotated Anodyne CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(O)O[C@H](O)[C@]13[C@@H]2[C@@H](O)[C@@H]4O ZINC000255221899 IA Annotated Mild C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2O ZINC000255222196 IA Annotated Mild CC1=C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@](O)(CO)[C@@H](O)[C@]4(O)OC[C@]13[C@@H]24 ZINC000255223707 IA Annotated Anodyne CO[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O ZINC000255224073 IA Annotated Anodyne CO[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O ZINC000255224074 IA Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@](O)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1O ZINC000255231394 IA Annotated Mild C[C@@H]1C(=O)O[C@H]2[C@H]1C[C@H](O)[C@]1(C)[C@@H]2C(CO)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255235223 IA Annotated Anodyne C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CO)[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000255238480 IA Annotated Mild C=C1[C@@H](C)CC[C@]2(O)[C@@H]3COC(=O)[C@]3(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]3O[C@@]132 ZINC000255251343 IA Annotated Mild C[C@]1(O)CO[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3OC(CN)=CC[C@H]3N)[C@H](N)C[C@H]2N)[C@@H](O)[C@@H]1N ZINC000255251634 IA Annotated Anodyne C[C@@]1(O)CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3OC(CN)=CC[C@H]3N)[C@@H](N)[C@H](O)[C@H]2N)[C@@H](O)[C@@H]1N ZINC000255254882 IA Annotated Anodyne C[C@H]1[C@@]2(C)COC(=O)C[C@@]34[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]1(O)O[C@@]23CC[C@H]4C ZINC000255258773 IA Annotated Anodyne CC1(C)[C@H]2CC[C@]1(C)[C@@H](O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C2 ZINC000255261252 IA Annotated Anodyne C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255261534 IA Annotated Mild C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255261535 IA Annotated Mild CC1(C)[C@@H]2CC(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=C[C@H]1C2 ZINC000255261764 IA Annotated Anodyne CCCCC[C@@H](O)/C=C/O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255261870 IA Annotated Anodyne CCCCC[C@@H](O)/C=C\O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255261871 IA Annotated Anodyne CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@](O)(CO)[C@@H](O)[C@]4(O)OC[C@]13[C@@H]24 ZINC000255261968 IA Annotated Mild CC1(C)[C@@H]2CC[C@H](CO[C@@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1C2 ZINC000255262397 IA Annotated Anodyne C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@H]1C=C[C@]2(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255262963 IA Annotated Mild CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C2 ZINC000255263606 IA Annotated Anodyne CN[C@H]1[C@@H](O)[C@H](O[C@@H]2CC[C@H](N)[C@H](O[C@@H]3O[C@@H](CN)CC[C@H]3N)[C@H]2O)OC[C@@]1(C)O ZINC000255264422 IA Annotated Anodyne CN[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@H](N)[C@@H](O[C@@H]3O[C@H](CN)CC[C@H]3N)[C@@H]2O)OC[C@@]1(C)O ZINC000255264423 IA Annotated Anodyne C[C@@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@]1(O)[C@@H](O)C[C@@]2(C)OC1(C)C ZINC000255266836 IA Annotated Anodyne C[C@@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]1C[C@@]1(O)CC[C@]2(C)O[C@]1(C)CO ZINC000255271433 IA Annotated Anodyne CC1(C)[C@@H]2CC[C@@H](C2)[C@H]1CO[C@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255271756 IA Annotated Anodyne CC1(C)[C@@H](CO[C@H]2O[C@@H](CO[C@H]3OC[C@@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2CC[C@@H]1C2 ZINC000255271757 IA Annotated Anodyne CN[C@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3OC(CN)=CC[C@H]3N)[C@H](N)C[C@H]2N)OC[C@]1(C)O ZINC000255272058 IA Annotated Anodyne CN[C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](N)C[C@@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@H]2O)OC[C@@]1(C)O ZINC000255272059 IA Annotated Anodyne CN[C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@@H]3OC(CN)=CC[C@H]3N)[C@H]2O)OC[C@]1(C)O ZINC000255272060 IA Annotated Anodyne CN[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3OC(CN)=CC[C@H]3N)[C@H](N)C[C@H]2N)OC[C@]1(C)O ZINC000255272061 IA Annotated Anodyne CN[C@H]1[C@H](O)[C@H](O[C@@H]2[C@H](N)C[C@@H](N)[C@H](O[C@@H]3OC(CN)=CC[C@@H]3N)[C@H]2N)OC[C@]1(C)O ZINC000255272128 IA Annotated Anodyne CO[C@@H]1OC[C@@H](O)[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H]1O ZINC000255272573 IA Annotated Anodyne CC(C)[C@H]1[C@@H]2OC(=O)[C@H]1[C@H]1C[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@]3(CO3)[C@@]1(C)[C@H]2O ZINC000255272738 IA Annotated Anodyne CO[C@H]1[C@H](O)[C@H](N)[C@@H](O[C@H]2O[C@@H]([C@H](C)N)CC[C@H]2N)[C@@H](O)[C@H]1N(C)C(=O)CNC=N ZINC000255272829 IA Annotated Anodyne CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H](O)CC[C@](C)(O)[C@@H]2[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000255272951 IA Annotated Anodyne CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(O)CC[C@H]2O ZINC000255272952 IA Annotated Anodyne CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@](C)(O)CC[C@H]2O ZINC000255272953 IA Annotated Anodyne CC(C)(O)[C@@H]1CC[C@]2(C)[C@H](O)CC[C@](C)(O)[C@H]2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255272954 IA Annotated Anodyne CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H](O)CC[C@@](C)(O)[C@H]2[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000255272955 IA Annotated Anodyne C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]3(C#N)C=C[C@H](O)C3)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000255273186 IA Annotated Mild C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@]3(C#N)C=C[C@@H](O)C3)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000255273187 IA Annotated Mild CO[C@@H]1[C@@H]2OC(=O)[C@@H]([C@]2(O)C(C)C)[C@]2(O)[C@H]3O[C@H]3[C@]3(C[C@@](O)([C@@H](C)O)C(=O)O3)[C@]12C ZINC000255274821 IA Annotated Anodyne CO[C@@H]1[C@H]2OC(=O)[C@H]([C@]2(O)C(C)C)[C@]2(O)[C@H]3O[C@H]3[C@]3(C[C@@](O)([C@@H](C)O)C(=O)O3)[C@]12C ZINC000255274822 IA Annotated Anodyne CC1=CC[C@@H](O)[C@@]2(C)[C@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C(C)(C)O)C[C@H]2O ZINC000255276143 IA Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2C=C[C@@](C#N)(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C2)[C@@H](O)[C@H](O)[C@H]1O ZINC000255277998 IA Annotated Mild CC(=O)O[C@@H]1[C@@H](O)[C@]23C[C@@](C)(O)[C@H](CC[C@@]2(O)[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]12O)[C@H]3O ZINC000255281556 IA Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@]23C[C@@](C)(O)[C@H](CC[C@@]2(O)[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]12O)[C@@H]3O ZINC000255281557 IA Annotated Anodyne CN[C@@H]1C[C@@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3O[C@H]([C@H](C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@@H]1O ZINC000255283618 IA Annotated Anodyne CCN1C[C@@]2(O)[C@H]3C[C@H]4[C@@H]1[C@]3([C@@H](O)C[C@H]2O)[C@H]1C[C@@H]2[C@@H](OC)C[C@@]4(O)[C@@]1(O)[C@H]2OC ZINC000255288013 IA Annotated Anodyne O=S(=O)(O)O/N=C(\C[C@H](O)c1ccccc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000257422413 IA Annotated Mild O=S(=O)(O)O/N=C(\C[C@H](O)c1ccccc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000257422414 IA Annotated Mild O=S(=O)(O)O/N=C(\C[C@H](O)c1ccccc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000257422415 IA Annotated Mild O=S(=O)(O)O/N=C(\C[C@H](O)c1ccccc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257422416 IA Annotated Mild O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccc(O)c(O)c21 ZINC000257435749 IA Annotated Clean O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2ccc(O)c(O)c21 ZINC000257435750 IA Annotated Clean O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c2ccc(O)c(O)c21 ZINC000257435751 IA Annotated Clean O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c2ccc(O)c(O)c21 ZINC000257435752 IA Annotated Clean CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257443022 IA Annotated Anodyne CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257443023 IA Annotated Anodyne CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257443024 IA Annotated Anodyne CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257443025 IA Annotated Anodyne O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c2c(O)ccc(O)c21 ZINC000257473302 IA Annotated Anodyne O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2c(O)ccc(O)c21 ZINC000257473303 IA Annotated Anodyne O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)ccc(O)c21 ZINC000257473304 IA Annotated Anodyne O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c2c(O)ccc(O)c21 ZINC000257473305 IA Annotated Anodyne C=C1CC[C@H]2[C@H](OC(=O)[C@]2(O)CO)[C@H]2[C@H]1C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2C ZINC000257488021 IA Annotated Mild C=C1CC[C@@H]2[C@H](OC(=O)[C@@]2(O)CO)[C@H]2[C@H]1C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2C ZINC000257488022 IA Annotated Mild C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CO)[C@H]2[C@H]1C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2C ZINC000257488023 IA Annotated Mild C=C1CC[C@H]2[C@H](OC(=O)[C@@]2(O)CO)[C@H]2[C@H]1C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2C ZINC000257488024 IA Annotated Mild CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000257501521 IA Annotated Mild CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000257501522 IA Annotated Mild CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000257501523 IA Annotated Mild CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257501524 IA Annotated Mild C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257503454 IA Annotated Mild C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257503455 IA Annotated Mild C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257503456 IA Annotated Mild C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257503457 IA Annotated Mild C[C@H]1O[C@@H](OC[C@@H]2O[C@H](O[C@H](C#N)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257525529 IA Annotated Mild C[C@H]1O[C@@H](OC[C@@H]2O[C@H](O[C@H](C#N)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000257525530 IA Annotated Mild C[C@H]1O[C@@H](OC[C@@H]2O[C@H](O[C@H](C#N)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O ZINC000257525531 IA Annotated Mild C[C@H]1O[C@@H](OC[C@@H]2O[C@H](O[C@H](C#N)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000257525532 IA Annotated Mild CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257530183 IA Annotated Anodyne CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257530184 IA Annotated Anodyne CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257530185 IA Annotated Anodyne CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257530186 IA Annotated Anodyne C[C@@H]1O[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O ZINC000257557271 IA Annotated Anodyne C[C@@H]1O[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O ZINC000257557272 IA Annotated Anodyne C[C@@H]1O[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000257557273 IA Annotated Anodyne C[C@@H]1O[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O ZINC000257557274 IA Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2C=C[C@](C#N)(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C2)[C@H](O)[C@@H](O)[C@H]1O ZINC000257611982 IA Annotated Mild C[C@H]1O[C@@H](O[C@H]2C=C[C@](C#N)(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C2)[C@H](O)[C@H](O)[C@@H]1O ZINC000257611983 IA Annotated Mild C[C@H]1O[C@@H](O[C@H]2C=C[C@](C#N)(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257611984 IA Annotated Mild C[C@H]1O[C@@H](O[C@H]2C=C[C@](C#N)(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C2)[C@H](O)[C@H](O)[C@H]1O ZINC000257611985 IA Annotated Mild C=C(C)[C@H](CC=C(C)C)CO[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257624155 IA Annotated Mild C=C(C)[C@H](CC=C(C)C)CO[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257624258 IA Annotated Mild C=C(C)[C@H](CC=C(C)C)CO[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257624259 IA Annotated Mild C=C(C)[C@H](CC=C(C)C)CO[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257624260 IA Annotated Mild C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)CO[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O ZINC000257706790 IA Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)CO[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O ZINC000257706791 IA Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)CO[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O ZINC000257706792 IA Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)CO[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000257706793 IA Annotated Anodyne C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H]2OCO[C@@H]3[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000026182009 IA Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H]2OCO[C@H]3[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000026182014 IA Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000026182018 IA Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000026182023 IA Annotated Mild NC[C@@H](O)c1ccc(OC(=O)[C@H](O)[C@@H](O)C(=O)O)c(OC(=O)[C@H](O)[C@@H](O)C(=O)O)c1 ZINC000026184949 IA Annotated Anodyne CC1(C)[C@H](C(=O)N2CCC[C@@H]2C(=O)O)N2C(=O)[C@@H](NC(=O)C(F)(F)F)[C@H]2S1(=O)=O ZINC000026380930 IA Annotated Anodyne CC1(C)[C@H](C(=O)N2CCC[C@@H]2C(=O)O)N2C(=O)[C@H](NC(=O)C(F)(F)F)[C@H]2S1(=O)=O ZINC000026381541 IA Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CN[C@H](C(=O)N4C[C@@H](O)[C@H](O)C4)C3)[C@H](C)[C@H]12 ZINC000026472730 IA Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CN[C@H](C(=O)N4C[C@H](O)[C@@H](O)C4)C3)[C@H](C)[C@H]12 ZINC000026473707 IA Annotated Anodyne O=C(CC[C@@H](O)Cc1ccc(O)c(O)c1)OCO[C@@H]1O[C@@H](C(O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000261515351 IA Annotated Clean in-man O=C(CC[C@@H](O)Cc1ccc(O)c(O)c1)OCO[C@H]1O[C@@H](C(O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000261515352 IA Annotated Clean in-man O=C(CC[C@H](O)Cc1ccc(O)c(O)c1)OCO[C@@H]1O[C@@H](C(O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000261515353 IA Annotated Clean in-man O=C(CC[C@H](O)Cc1ccc(O)c(O)c1)OCO[C@H]1O[C@@H](C(O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000261515354 IA Annotated Clean in-man O=C(CC[C@@H](O)Cc1cc(O)cc(O)c1)OCO[C@@H]1O[C@@H](C(O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000261515409 IA Annotated Anodyne in-man O=C(CC[C@@H](O)Cc1cc(O)cc(O)c1)OCO[C@H]1O[C@@H](C(O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000261515410 IA Annotated Anodyne in-man O=C(CC[C@H](O)Cc1cc(O)cc(O)c1)OCO[C@@H]1O[C@@H](C(O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000261515411 IA Annotated Anodyne in-man O=C(CC[C@H](O)Cc1cc(O)cc(O)c1)OCO[C@H]1O[C@@H](C(O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000261515412 IA Annotated Anodyne in-man C[C@@]1(C(=O)O)OC[C@H](OC(=O)NCCNC(=O)O[C@@H]2CO[C@@](C)(C(=O)O)OC2)CO1 ZINC000261527161 IA Annotated Anodyne in-vivo COC[C@@H]1O[C@H](O[C@@H](C)[C@@H](O)c2cnc3nc(N)nc(O)c3n2)[C@@H](O)[C@H](OC)[C@H]1O ZINC000263591294 IA Annotated Anodyne COC[C@@H]1O[C@H](O[C@@H](C)[C@H](O)c2cnc3nc(N)nc(O)c3n2)[C@@H](O)[C@H](OC)[C@H]1O ZINC000263591295 IA Annotated Anodyne COC[C@@H]1O[C@H](O[C@H](C)[C@H](O)c2cnc3nc(N)nc(O)c3n2)[C@@H](O)[C@H](OC)[C@H]1O ZINC000263591296 IA Annotated Anodyne COC[C@@H]1O[C@H](O[C@H](C)[C@@H](O)c2cnc3nc(N)nc(O)c3n2)[C@@H](O)[C@H](OC)[C@H]1O ZINC000263591297 IA Annotated Anodyne C[S@](=O)CCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000263636532 IA Annotated Mild C[S@](=O)CCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000263636533 IA Annotated Mild C[S@](=O)CCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000263636534 IA Annotated Mild C[S@](=O)CCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000263636535 IA Annotated Mild C[C@@H]1O[C@@H](OCCO[C@@H]2C[C@@H](CO)[C@@H](O)[C@@H](OCC(=O)O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026572969 IA Annotated Anodyne C[C@H]1O[C@@H](OCCO[C@@H]2C[C@@H](CO)[C@@H](O)[C@@H](OCC(=O)O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026572972 IA Annotated Anodyne C[C@@H]1O[C@H](OCCO[C@@H]2C[C@@H](CO)[C@@H](O)[C@@H](OCC(=O)O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026572975 IA Annotated Anodyne C[C@H]1O[C@H](OCCO[C@@H]2C[C@@H](CO)[C@@H](O)[C@@H](OCC(=O)O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026572978 IA Annotated Anodyne C[C@@H]1O[C@@H](OC(C)(C)COC[C@H]2C[C@H](OCC(=O)O)[C@H](O)[C@H](O)C2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026653678 IA Annotated Anodyne C[C@H]1O[C@@H](OC(C)(C)COC[C@H]2C[C@H](OCC(=O)O)[C@H](O)[C@H](O)C2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026653684 IA Annotated Anodyne C[C@@H]1O[C@H](OC(C)(C)COC[C@H]2C[C@H](OCC(=O)O)[C@H](O)[C@H](O)C2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026653691 IA Annotated Anodyne C[C@H]1O[C@H](OC(C)(C)COC[C@H]2C[C@H](OCC(=O)O)[C@H](O)[C@H](O)C2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000026653696 IA Annotated Anodyne O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O[C@](CF)(OP(=O)(O)O)C(=O)O)C1 ZINC000026728103 IA Annotated Anodyne Cc1nc2nc3c(c(O)n2n1)n(CCN1CCCCC1)c(=O)n3[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000027108066 IA Annotated Anodyne Cc1nc2nc3c(c(O)n2n1)n(CCN1CCCCC1)c(=O)n3[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000027108069 IA Annotated Anodyne Cc1nc2nc3c(c(O)n2n1)n(CCN1CCCCC1)c(=O)n3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000027108073 IA Annotated Anodyne Cc1nc2nc3c(c(O)n2n1)n(CCN1CCCCC1)c(=O)n3[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000027108076 IA Annotated Anodyne C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@@](C)(CCC(=O)O)O[C@H]32)c2nc(N)[nH]c(=O)c21 ZINC000027180749 IA Annotated Mild C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@](C)(CCC(=O)O)O[C@H]32)c2nc(N)[nH]c(=O)c21 ZINC000027180754 IA Annotated Mild CN1C(=O)[C@H]2NC(SSC3=N[C@@H]4[C@@H](N3)C(=O)N(C)C(=O)N4C)=N[C@H]2N(C)C1=O ZINC000027191250 IA Annotated Reactive CN1C(=O)[C@@H]2NC(SSC3=N[C@@H]4[C@H](N3)C(=O)N(C)C(=O)N4C)=N[C@@H]2N(C)C1=O ZINC000027191259 IA Annotated Reactive CN1C(=O)[C@H]2NC(SSC3=N[C@H]4[C@@H](N3)C(=O)N(C)C(=O)N4C)=N[C@@H]2N(C)C1=O ZINC000027191264 IA Annotated Reactive O[C@@H]1[C@H](O[PH](O)(O)O)[C@H](O[PH](O)(O)O)[C@H](O)[C@@H](O)[C@H]1O[PH](O)(O)O ZINC000027303335 IA Annotated Anodyne O[C@@H]1[C@H](O[PH](O)(O)O)[C@H](O[PH](O)(O)O)[C@H](O)[C@H](O)[C@H]1O[PH](O)(O)O ZINC000027303340 IA Annotated Anodyne O[C@@H]1[C@@H](O[PH](O)(O)O)[C@@H](O[PH](O)(O)O)[C@@H](O)[C@H](O[PH](O)(O)O)[C@@H]1O ZINC000027303344 IA Annotated Anodyne O[C@H]1[C@H](O)[C@@H](O[PH](O)(O)O)[C@@H](O[PH](O)(O)O)[C@@H](O)[C@@H]1O[PH](O)(O)O ZINC000027303350 IA Annotated Anodyne O=c1[nH]c(NC[C@H](O)[C@H](O)[C@H](O)CO)c(CCCCCCP(=O)(O)O)c(=O)[nH]1 ZINC000027419425 IA Annotated Anodyne COc1cc2c(c3oc(=O)c4c(c13)CC/C4=N/C(CO)(CO)CO)[C@@H]1[C@H](O2)O[C@H](O)[C@@H]1O ZINC000271773601 IA Annotated Mild COc1cc2c(c3oc(=O)c4c(c13)CC/C4=N/C(CO)(CO)CO)[C@H]1[C@H](O)[C@@H](O)O[C@H]1O2 ZINC000271773609 IA Annotated Mild COc1cc2c(c3oc(=O)c4c(c13)CC/C4=N\C(CO)(CO)CO)[C@@H]1[C@H](O2)O[C@H](O)[C@@H]1O ZINC000271773617 IA Annotated Mild COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000027522274 IA Annotated Mild in-vitro biogenic NC[C@@H]1O[C@@H](O[C@H]2[C@@H](NC(=O)OCc3ccccc3)C[C@H](N)[C@H](O)[C@@H]2O)[C@@H]2N[C@@H]2[C@@H]1O ZINC000027554402 IA Annotated Anodyne NC[C@H]1O[C@@H](O[C@H]2[C@@H](NC(=O)OCc3ccccc3)C[C@H](N)[C@H](O)[C@@H]2O)[C@@H]2N[C@@H]2[C@@H]1O ZINC000027554404 IA Annotated Anodyne NC[C@@H]1O[C@H](O[C@H]2[C@@H](NC(=O)OCc3ccccc3)C[C@H](N)[C@H](O)[C@@H]2O)[C@@H]2N[C@@H]2[C@@H]1O ZINC000027554406 IA Annotated Anodyne NC[C@H]1O[C@H](O[C@H]2[C@@H](NC(=O)OCc3ccccc3)C[C@H](N)[C@H](O)[C@@H]2O)[C@@H]2N[C@@H]2[C@@H]1O ZINC000027554408 IA Annotated Anodyne COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1ncn2c(=O)n(CCCl)nnc12)C(C)C ZINC000027629955 IA Annotated Reactive CS[C@@H]1O[C@@H]([C@@H](NC(=O)/C=C/c2c(C)[nH]c(=O)[nH]c2=O)[C@@H](C)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028243355 IA Annotated Anodyne CS[C@H]1O[C@@H]([C@@H](NC(=O)/C=C/c2c(C)[nH]c(=O)[nH]c2=O)[C@@H](C)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028243364 IA Annotated Anodyne CS[C@@H]1O[C@H]([C@@H](NC(=O)/C=C/c2c(C)[nH]c(=O)[nH]c2=O)[C@@H](C)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028243370 IA Annotated Anodyne CS[C@H]1O[C@H]([C@@H](NC(=O)/C=C/c2c(C)[nH]c(=O)[nH]c2=O)[C@@H](C)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028243377 IA Annotated Anodyne N=c1c(O)c(O)/c1=N\CCC[C@H](N)COC(=O)N[C@@H](CCCN=C(N)N)COC(N)=O ZINC000028526375 IA Annotated Mild N=c1c(O)c(O)/c1=N\CCC[C@@H](N)COC(=O)N[C@@H](CCCN=C(N)N)COC(N)=O ZINC000028526376 IA Annotated Mild [N-]=[N+]=Nc1ccc(C(=O)N[C@@H]2CN[C@H](C(=O)N[C@@H]3CCN(CC(N)=O)C3=O)C2)c(O)c1 ZINC000028566883 IA Annotated Mild [N-]=[N+]=Nc1ccc(C(=O)N[C@H]2CN[C@H](C(=O)N[C@@H]3CCN(CC(N)=O)C3=O)C2)c(O)c1 ZINC000028567710 IA Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCNS4(=O)=O)C3)[C@H](C)[C@@H]12 ZINC000028712644 IA Annotated Anodyne C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCNS4(=O)=O)C3)[C@H](C)[C@@H]12 ZINC000028712645 IA Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCNS4(=O)=O)C3)[C@H](C)[C@H]12 ZINC000028712646 IA Annotated Anodyne C[C@H]1C(S[C@@H]2CN[C@H](CN3CCNS3(=O)=O)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12 ZINC000028712647 IA Annotated Anodyne COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](O)[C@H](Cn2ccc(=O)n(C)c2=O)O[C@@H]1CO ZINC000028973408 IA Annotated Anodyne CCC[C@H]1C(=O)N(CS(=O)(=O)N[C@@H](CCCCN)C(=O)OC)S(=O)(=O)N1C ZINC000029132980 IA Annotated Anodyne CCC[C@@H]1C(=O)N(CS(=O)(=O)N[C@@H](CCCCN)C(=O)OC)S(=O)(=O)N1C ZINC000029132982 IA Annotated Anodyne N/C1=N\C(=O)[C@H]2C[C@@H](CN2)NC(=O)C[C@@H](N)C(=O)NCC(=O)N[C@H](C(=O)O)CCCN1 ZINC000029133238 IA Annotated Anodyne in-vivo N/C1=N\C(=O)[C@H]2C[C@@H](CN2)NC(=O)C[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)O)CCCN1 ZINC000029133240 IA Annotated Anodyne in-vivo C/C(=C\c1ccc(OCOCCO)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000029322988 IA Annotated Anodyne NC(=O)[C@H]1CCCN1C[C@@H]1O[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000029324418 IA Annotated Anodyne NC(=O)[C@H]1CCCN1C[C@H]1O[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000029324422 IA Annotated Anodyne C/C(=C\c1ccc(OC[C@@H](O)CO)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000029327976 IA Annotated Anodyne C/C(=C\c1ccc(OC[C@H](O)CO)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000029327980 IA Annotated Anodyne CNC(=O)CCNC(=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 ZINC000029347692 IA Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCC(N)=O)C3)[C@H](C)[C@H]12 ZINC000029392370 IA Annotated Anodyne CC(=O)NCCSC[S@@](=O)C[C@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O ZINC000029569933 IA Annotated Anodyne CC(=O)NCCSC[S@](=O)C[C@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O ZINC000029569936 IA Annotated Anodyne NC(=O)[C@H]1CCCN1C[C@@H]1O[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299807715 IA Annotated Anodyne NC(=O)[C@H]1CCCN1C[C@@H]1O[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O ZINC000299807718 IA Annotated Anodyne NC(=O)[C@H]1CCCN1C[C@@H]1O[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O ZINC000299807720 IA Annotated Anodyne O[C@@H]1[C@H](O[PH](O)(O)O)[C@H](O[PH](O)(O)O)[C@@H](O)[C@H](O[PH](O)(O)O)[C@@H]1O ZINC000299811524 IA Annotated Anodyne O[C@@H]1[C@H](O[PH](O)(O)O)[C@H](O[PH](O)(O)O)[C@H](O)[C@@H](O[PH](O)(O)O)[C@@H]1O ZINC000299811525 IA Annotated Anodyne O[C@@H]1[C@H](O[PH](O)(O)O)[C@H](O[PH](O)(O)O)[C@@H](O)[C@@H](O[PH](O)(O)O)[C@@H]1O ZINC000299811526 IA Annotated Anodyne O=C1c2c(O)cc(O)cc2[C@H]([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c2cc(CO)cc(O)c21 ZINC000299815755 IA Annotated Anodyne O=C1c2c(O)cc(O)cc2[C@H]([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c2cc(CO)cc(O)c21 ZINC000299815756 IA Annotated Anodyne O=C1c2c(O)cc(O)cc2[C@H]([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21 ZINC000299815757 IA Annotated Anodyne COc1c(O)c(CN2CCC[C@H]2CO)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000299825326 IA Annotated Clean CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C[C@@H](NC(=O)CNC(C)(C)C)[C@]3(O)O[C@H]12 ZINC000299826969 IA Annotated Anodyne COc1c(O)c(CN(C)CC(=O)O)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000299828090 IA Annotated Clean O=C1C[C@H](O)[C@H](O)[C@@H]2[C@H]1C[C@@]13SS[C@]4(C[C@@H]5[C@@H](O)C=C[C@H](O)[C@H]5N4C1=O)C(=O)N23 ZINC000299830211 IA Annotated Reactive CC(=O)OC[C@H]1O[C@H](n2c(O)nc(=O)c3c2no[n+]3[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000299830397 IA Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](n2c(O)nc(=O)c3c2no[n+]3[O-])[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000299830401 IA Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](n2c(O)nc(=O)c3c2no[n+]3[O-])[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000299830407 IA Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](n2c(O)nc(=O)c3c2no[n+]3[O-])[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000299830408 IA Annotated Anodyne Cn1c(O)c(C(c2ccc(C=O)cc2)c2c(O)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O ZINC000299832179 IA Annotated Anodyne COc1c(O)c(CN2CCN(C)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000299832573 IA Annotated Clean O=NN(CCCl)C(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@H]1O ZINC000299850514 IA Annotated Reactive COC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)COC(=O)OCC(C)C)[C@H](NC(C)=O)[C@@H](N)[C@H]1F ZINC000299851006 IA Annotated Anodyne CC(=O)N[C@@H]1[C@@H](N)[C@@H](F)[C@](F)(C(=O)OCCC(=O)N(C)C)O[C@H]1[C@H](O)[C@H](O)CO ZINC000299851606 IA Annotated Anodyne COC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)CO[P@](C)(=O)OC)[C@H](NC(C)=O)[C@@H](N)[C@H]1F ZINC000299851607 IA Annotated Anodyne COC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)CO[P@@](C)(=O)OC)[C@H](NC(C)=O)[C@@H](N)[C@H]1F ZINC000299851608 IA Annotated Anodyne CC(=O)N[C@@H]1[C@@H](N)[C@@H](F)[C@](F)(C(=O)NCc2cccc(F)c2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000299851738 IA Annotated Anodyne COC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)COC(=O)OC(C)C)[C@H](NC(C)=O)[C@@H](N)[C@H]1F ZINC000299852570 IA Annotated Anodyne CC(=O)N[C@@H]1[C@@H](N)[C@@H](F)[C@](F)(C(=O)NCc2ccccc2F)O[C@H]1[C@H](O)[C@H](O)CO ZINC000299852721 IA Annotated Anodyne CC[C@H](C)[C@H](NCCC1OCC(C)(C)CO1)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000299857017 IA Annotated Anodyne C[S@@](=O)/C=C/CC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000030160169 IA Annotated Mild in-vitro C[S@](=O)/C=C/CC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000030160174 IA Annotated Mild in-vitro O=S(=O)(O)O/N=C(/Cc1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000030160187 IA Annotated Mild in-man CC(C)[C@H](NC=O)C(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)COC(=O)[C@H](NC=O)C(C)C ZINC000031157895 IA Annotated Anodyne CC(C)[C@H](NC=O)C(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)COC(=O)[C@@H](NC=O)C(C)C ZINC000031157899 IA Annotated Anodyne CC(C)[C@H](NC=O)C(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COC(=O)[C@H](NC=O)C(C)C ZINC000031157904 IA Annotated Anodyne CC(C)[C@H](NC=O)C(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COC(=O)[C@@H](NC=O)C(C)C ZINC000031157909 IA Annotated Anodyne O=S(=O)(O)O/N=C(\Cc1ccc(O)cc1)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000031166156 IA Annotated Mild in-vitro biogenic CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000031169933 IA Annotated Anodyne C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000031424704 IA Annotated Mild in-vitro biogenic O=C1c2c(O)cc(CO)cc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(O)c(O)c21 ZINC000031458979 IA Annotated Clean in-vitro biogenic NCCCCNCCCNCC(=O)N(C(=O)CC[C@H](N)C(=O)O)C(=O)[C@@H](N)CS ZINC000031474953 IA Annotated Mild in-vitro metabolite COc1cc2c(c3oc(=O)c4c(c13)CC/C4=N\C(CO)(CO)CO)[C@H]1[C@H](O)[C@@H](O)O[C@H]1O2 ZINC000031516703 IA Annotated Anodyne N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 ZINC000031538492 IA Annotated Mild CCOC(=O)C1=C(C)N(NC(N)=O)C2(N)N(NC(N)=O)C(C)=C(C(=O)OCC)C12C#N ZINC000031830099 IA Annotated Mild CN1C(=O)N/C(=C\c2ccc(S(=O)(=O)N/N=C\[C@@H](O)[C@@H](O)[C@@H](O)CO)cc2)C1=O ZINC000031871307 IA Annotated Mild C=C[C@@H](CCCCCO)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000032296280 IA Annotated Mild in-vitro biogenic O=c1[nH]c(=O)c2c([nH]1)n(C[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)n2CCCOP(=O)(O)O ZINC000032304137 IA Annotated Anodyne in-vitro O=c1[nH]c(=O)c2c([nH]1)n(C[C@@H](O)[C@@H](O)[C@H](O)CO)c(=O)n2CCCOP(=O)(O)O ZINC000032304140 IA Annotated Anodyne in-vitro O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O[C@@](CF)(OP(=O)(O)O)C(=O)O)C1 ZINC000033821523 IA Annotated Anodyne N#C[C@H](O[C@@H]1O[C@H](CO[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 ZINC000033913761 IA Annotated Mild in-vitro CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000033955979 IA Annotated Anodyne C[S@@](=O)CC[C@@H](/C(O)=N/OS(=O)(=O)O)[C@@]1(S)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000033986624 IA Annotated Mild C[S@](=O)CC[C@@H](/C(O)=N/OS(=O)(=O)O)[C@@]1(S)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000033986625 IA Annotated Mild C[S@@](=O)CC[C@H](/C(O)=N/OS(=O)(=O)O)[C@@]1(S)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000033986626 IA Annotated Mild C[S@](=O)CC[C@H](/C(O)=N/OS(=O)(=O)O)[C@@]1(S)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000033986627 IA Annotated Mild N=c1c(O)c(O)/c1=N\CCC[C@@H](N)COC(=O)N[C@H](CCCN=C(N)N)COC(N)=O ZINC000034086874 IA Annotated Anodyne O=C1c2c(O)cccc2[C@@](O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21 ZINC000034405709 IA Annotated Anodyne CN1C(=O)[C@H]2[C@@H](N=CN2C(=O)CCC(=O)N2C=N[C@H]3[C@H]2C(=O)N(C)C(=O)N3C)N(C)C1=O ZINC000034778514 IA Annotated Anodyne CN1C(=O)[C@@H]2[C@@H](N=CN2C(=O)CCC(=O)N2C=N[C@@H]3[C@@H]2C(=O)N(C)C(=O)N3C)N(C)C1=O ZINC000034778516 IA Annotated Anodyne CN1C(=O)[C@H]2[C@@H](N=CN2C(=O)CCC(=O)N2C=N[C@H]3[C@@H]2C(=O)N(C)C(=O)N3C)N(C)C1=O ZINC000034778518 IA Annotated Anodyne CN1C(=O)[C@H]2[C@@H](N=CN2C(=O)CCC(=O)N2C=N[C@@H]3[C@@H]2C(=O)N(C)C(=O)N3C)N(C)C1=O ZINC000034778520 IA Annotated Anodyne N#C[C@@H](O[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1 ZINC000034934401 IA Annotated Mild in-man N#C[C@H](O[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1 ZINC000034934404 IA Annotated Mild in-man N#C[C@@H](O[C@@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1 ZINC000034934406 IA Annotated Mild in-man N#C[C@H](O[C@@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1 ZINC000034934409 IA Annotated Mild in-man N=C(N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O)cc1 ZINC000003922898 IA Annotated Anodyne NCCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O)cc1 ZINC000003922911 IA Annotated Anodyne COC(=O)C[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(CCN)cc1 ZINC000003922923 IA Annotated Anodyne COC(=O)C[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(C(=N)N)cc1 ZINC000003948979 IA Annotated Anodyne CC(C)[C@@H](NC=O)C(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)COC(=O)[C@H](NC=O)C(C)C ZINC000035455708 IA Annotated Anodyne CC(C)[C@H](NC=O)C(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COC(=O)[C@H](NC=O)C(C)C ZINC000035455710 IA Annotated Anodyne CC(C)[C@@H](NC=O)C(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COC(=O)[C@H](NC=O)C(C)C ZINC000035455715 IA Annotated Anodyne N#C[C@@H](O[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000035455722 IA Annotated Mild N#C[C@@H](O[C@@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000035455726 IA Annotated Mild CN[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O ZINC000036176803 IA Annotated Anodyne O=C(O)[C@@H]1O[C@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4)[C@H]2O6)[C@H](O)[C@H](O)[C@@H]1O ZINC000036215473 IA Annotated Anodyne O=C(O)[C@@H]1O[C@@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4)[C@H]2O6)[C@H](O)[C@H](O)[C@@H]1O ZINC000036215476 IA Annotated Anodyne Cn1c(O)c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O ZINC000036465214 IA Annotated Anodyne CC(C)[C@H](N)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000036471450 IA Annotated Anodyne C=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12 ZINC000038143641 IA Annotated Mild C[C@@H](C(=O)NCCOC(=O)C[C@](O)(CC(=O)O)C(=O)O)N1C(=O)CC[C@]1(O)C(=O)O ZINC000038249940 IA Annotated Anodyne in-vitro C[C@@H](C(=O)NCCOC(=O)C[C@](O)(CC(=O)O)C(=O)O)N1C(=O)CC[C@@]1(O)C(=O)O ZINC000038249941 IA Annotated Anodyne in-vitro COc1cc(O)c2c(c1CS(C)(=O)=O)C(=O)C1=C(C2=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O ZINC000038560215 IA Annotated Mild C[S@@](=O)/C=C\CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000038792093 IA Annotated Mild in-vitro C[S@](=O)/C=C\CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000038792094 IA Annotated Mild in-vitro 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CN1C(=O)N/C(=C\c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)CO)cc2)C1=O ZINC000005823010 IA Annotated Mild CN1C(=O)N/C(=C\c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@@H](O)[C@H](O)CO)cc2)C1=O ZINC000005823012 IA Annotated Mild O=S(=O)(O)O/N=C(/C[C@@H](O)c1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000056874517 IA Annotated Mild in-vitro O=S(=O)(O)O/N=C(\C[C@H](O)c1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000056874519 IA Annotated Mild in-vitro O=S(=O)(O)O/N=C(/C[C@H](O)c1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000056874520 IA Annotated Mild in-vitro CO[C@H]1[C@@H](O)[C@@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CNC=N ZINC000056874864 IA Annotated Anodyne in-vitro CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@@H](N(C)C(=O)CNC(N)=O)[C@H]2O)O1 ZINC000056874881 IA Annotated Anodyne in-vitro CCNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@@H](N(C)C(=O)CNC=O)[C@H]2O)O1 ZINC000056874892 IA Annotated Anodyne in-vitro CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@H]2O)OC[C@]1(C)O ZINC000056897660 IA Annotated Anodyne in-man Cc1cn([C@@H]2O[C@@]3(COP(=O)(O)O)CS(=O)(=O)N(C)[C@@H]2[C@@H]3O)c(=O)nc1O ZINC000584905615 IA Annotated Anodyne NC(=O)[C@H]1CCCN1C[C@@H]1O[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@@H]1O ZINC000058500292 IA Annotated Anodyne Nc1nc(=O)n([C@@H]2O[C@@H]3CO[PH](O)(O)O[C@H]3[C@H]2O)cc1I ZINC000058548350 IA Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCN4CCOCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000058563502 IA Annotated Mild NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCc1nc2cccnc2[nH]1 ZINC000587226594 IA Annotated Anodyne Cc1cncc2nc(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)[nH]c12 ZINC000587226616 IA Annotated Anodyne Cc1cnc2[nH]c(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)nc2c1 ZINC000587226697 IA Annotated Anodyne NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCc1nc2ncc[nH]c-2n1 ZINC000587226976 IA Annotated Anodyne NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCc1nc2cnncc2[nH]1 ZINC000587226996 IA Annotated Anodyne NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCc1nc2c(N)ncnc2[nH]1 ZINC000587227010 IA Annotated Anodyne NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCc1nc2ccnc(O)c2[nH]1 ZINC000587227020 IA Annotated Anodyne Cc1ccnc2[nH]c(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)nc12 ZINC000587227023 IA Annotated Anodyne NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCc1nc2ccnc(N)c2[nH]1 ZINC000587227028 IA Annotated Anodyne Cc1ccc2nc(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)[nH]c2c1 ZINC000587227030 IA Annotated Anodyne N=c1[nH]cc2nc(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)nc-2[nH]1 ZINC000587227065 IA Annotated Anodyne NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCc1nc2ccc(O)cc2[nH]1 ZINC000587227074 IA Annotated Anodyne Cc1cccc2nc(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)[nH]c12 ZINC000587227242 IA Annotated Anodyne NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCc1nc2c(N)ccnc2[nH]1 ZINC000587227382 IA Annotated Anodyne Cc1nccc2[nH]c(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)nc12 ZINC000587227633 IA Annotated Anodyne NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCc1nc2cccc(O)c2[nH]1 ZINC000587227719 IA Annotated Anodyne NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCc1nc2cncnc2[nH]1 ZINC000587227723 IA Annotated Anodyne NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCc1nc2cnccc2[nH]1 ZINC000587227725 IA Annotated Anodyne NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCc1nc2cc(N)ncc2[nH]1 ZINC000587227738 IA Annotated Anodyne Cc1ccc2nc(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)[nH]c2n1 ZINC000587227745 IA Annotated Anodyne COC(=O)c1cc2nc([C@]3(O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[nH]c2cn1 ZINC000587235015 IA Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc(-n4cnnn4)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235061 IA Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc4nc(O)[nH]c4cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235066 IA Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(C#N)cc(Cl)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235190 IA Annotated Mild CSc1ccc2nc([C@]3(O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[nH]c2c1 ZINC000587235233 IA Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3c(S)nc(S)nc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235260 IA Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc([C@H](N)N=O)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235383 IA Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc([C@@H](N)N=O)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235384 IA Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(C#N)c(C#N)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235385 IA Annotated Mild CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(Cl)nc(C#N)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235398 IA Annotated Mild CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc([N+](=O)[O-])cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235428 IA Annotated Bother CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(C(=O)O)c(F)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235441 IA Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cncc([N+](=O)[O-])c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235477 IA Annotated Bother CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235729 IA Annotated Bother CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(F)cc(C(=O)O)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235765 IA Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc4ncccc4c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235772 IA Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235806 IA Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3c(O)nc(S)nc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587236005 IA Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3nc(C#N)c(C#N)nc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587236008 IA Annotated Mild CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3c(C)cnc(Cl)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587236044 IA Annotated Anodyne COC(=O)c1ccnc2[nH]c([C@]3(O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)nc12 ZINC000587236059 IA Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc4c(cc3[nH]2)OCCO4)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587236062 IA Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587236073 IA Annotated Bother CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc([N+](=O)[O-])cnc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587236076 IA Annotated Bother CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc4c(cc3[nH]2)OCO4)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587236102 IA Annotated Anodyne Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccnc(N)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273522 IA Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(O)ncnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273588 IA Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c[nH]c(=N)[nH]c-3n2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274113 IA Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(N)ncnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274368 IA Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(N)ncc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274728 IA Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cnnc(O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275131 IA Annotated Bother CC(=O)N[C@@H]([C@@H]1CC(=O)c2cc(C)cc(N)c2O1)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO ZINC000587388351 IA Annotated Anodyne CC(=O)N[C@@H]([C@H]1CC(=O)c2cc(C)cc(N)c2O1)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO ZINC000587388352 IA Annotated Anodyne C[C@H](Cn1ncnn1)n1cnc2cc3c(=O)n([C@H](C)Cn4ncnn4)nnc3cc2c1=O ZINC000059185348 IA Annotated Bother C[C@H](Cn1nccn1)n1nnc2cc3c(=O)n([C@H](C)Cn4ncnn4)nnc3cc2c1=O ZINC000059185909 IA Annotated Bother NCCCC[C@H](N)C(=O)OC[C@H](O)CO[P@@](=O)(O)OC[C@@H](COC=O)OC=O ZINC000059211689 IA Annotated Anodyne in-vitro NCCCC[C@@H](N)C(=O)OC[C@H](O)CO[P@@](=O)(O)OC[C@@H](COC=O)OC=O ZINC000059211690 IA Annotated Anodyne in-vitro NCCCC[C@H](N)C(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](COC=O)OC=O ZINC000059211691 IA Annotated Anodyne in-vitro NCCCC[C@@H](N)C(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](COC=O)OC=O ZINC000059211692 IA Annotated Anodyne in-vitro C=C[C@H]1[C@H](O[C@@H]2O[C@](C)(CO)[C@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC ZINC000059585998 IA Annotated Mild in-vitro biogenic C[C@H](O)CC(=O)CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@H]21 ZINC000006010376 IA Annotated Anodyne C[C@@H](O)CC(=O)CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@H]21 ZINC000006010377 IA Annotated Anodyne CO[C@H]1[C@@H](O)[C@@H](N)[C@@H](O[C@@H]2O[C@H]([C@H](C)N)CC[C@@H]2N)[C@@H](O)[C@H]1N(C)C(=O)CNC=N ZINC000060184186 IA Annotated Anodyne in-vitro CO[C@H]1[C@@H](O)[C@@H](N)[C@@H](O[C@@H]2O[C@H]([C@@H](C)N)CC[C@@H]2N)[C@@H](O)[C@H]1N(C)C(=O)CNC=N ZINC000060184188 IA Annotated Anodyne in-vitro CO[C@H]1[C@@H](O)[C@@H](N)[C@@H](O[C@@H]2O[C@@H]([C@H](C)N)CC[C@@H]2N)[C@@H](O)[C@H]1N(C)C(=O)C/N=C/N ZINC000060184190 IA Annotated Mild in-vitro CO[C@H]1[C@@H](O)[C@@H](N)[C@@H](O[C@@H]2O[C@@H]([C@@H](C)N)CC[C@@H]2N)[C@@H](O)[C@H]1N(C)C(=O)C/N=C/N ZINC000060184192 IA Annotated Mild in-vitro NC(=O)c1ncn([C@@H]2O[C@H](CNCc3cnc(N4CCOCC4)s3)[C@@H](O)[C@H]2O)n1 ZINC000061931287 IA Annotated Anodyne CNS(=O)(=O)c1ccc(CNC[C@H]2O[C@@H](n3cnc(C(N)=O)n3)[C@H](O)[C@@H]2O)cc1 ZINC000061935912 IA Annotated Anodyne COCCN(C[C@@H]1NC(=O)[C@H]2CCCC[C@H]2N1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000618013566 IA Annotated Anodyne COCCN(C[C@@H]1NC(=O)[C@@H]2CCCC[C@@H]2N1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000618013570 IA Annotated Anodyne COCCN(C[C@@H]1NC(=O)[C@@H]2CCCC[C@H]2N1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000618013573 IA Annotated Anodyne COCCN(C[C@@H]1NC(=O)[C@H]2CCCC[C@@H]2N1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000618013574 IA Annotated Anodyne Nc1nonc1[N+](=O)Nc1nonc1N[N+](=O)c1nonc1N[N+](=O)c1nonc1N ZINC000621431344 IA Annotated Anodyne O=C(O)[C@@]1(O[C@@H]2C[C@](O)(CO)O[C@H]([C@H](O)CO)[C@@H]2O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1 ZINC000064634116 IA Annotated Anodyne in-vitro CN[C@H]1[C@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@H]2O)OC[C@@]1(C)O ZINC000064734949 IA Annotated Anodyne C[C@H]1[C@H](NC(=O)/C(=N\OCc2cn(C)nn2)c2csc(N)n2)C(=O)N1S(=O)(=O)O ZINC000653703966 IA Annotated Mild C[C@@H](O)[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@@H]([C@H](O)CO)[C@@H]2O)[C@H](O)[C@H]1O ZINC000653719098 IA Annotated Bother C[C@@H](O)[C@@H]1O[C@@H](O[C@H]2[C@H]([C@H](O)CO)O[C@@H](Oc3ccc([N+](=O)[O-])cc3)[C@@H]2O)[C@H](O)[C@H]1O ZINC000653719121 IA Annotated Bother C[C@@H](O)[C@@H]1O[C@@H](OC[C@@H](O)[C@@H]2O[C@@H](Oc3ccc([N+](=O)[O-])cc3)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O ZINC000653720436 IA Annotated Bother C[C@@H](O)[C@@H]1O[C@@H](O[C@H](CO)[C@@H]2O[C@@H](Oc3ccc([N+](=O)[O-])cc3)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O ZINC000653720525 IA Annotated Bother OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN(CCc1ccccc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000653897454 IA Annotated Anodyne Cc1cc(N([C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)S(=O)(=O)c2ccc(N)cc2)no1 ZINC000065748755 IA Annotated Anodyne in-man C[C@@H](O)[C@@H](C(=O)O)[C@@H]1N[C@H](C(=O)O)[C@H](S[C@@H]2CN[C@H](CNS(N)(=O)=O)C2)[C@@H]1C ZINC000066104957 IA Annotated Anodyne C[C@@H](O)[C@@H](C(=O)O)[C@@H]1N[C@@H](C(=O)O)[C@H](S[C@@H]2CN[C@H](CNS(N)(=O)=O)C2)[C@@H]1C ZINC000066104958 IA Annotated Anodyne C[C@@H](O)[C@@H](C(=O)O)[C@@H]1N[C@H](C(=O)O)[C@@H](S[C@@H]2CN[C@H](CNS(N)(=O)=O)C2)[C@@H]1C ZINC000066104960 IA Annotated Anodyne C[C@@H](O)[C@@H](C(=O)O)[C@@H]1N[C@@H](C(=O)O)[C@@H](S[C@@H]2CN[C@H](CNS(N)(=O)=O)C2)[C@@H]1C ZINC000066104962 IA Annotated Anodyne 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CO[C@@H]1O[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](C(=O)OC[C@@H](C)O)[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O ZINC000085568061 IA Annotated Anodyne in-man CO[C@@H]1O[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](C(=O)OC[C@@H](C)O)[C@@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O ZINC000085568063 IA Annotated Anodyne in-man CO[C@@H]1O[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](C(=O)OC[C@@H](C)O)[C@H](C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O ZINC000085568067 IA Annotated Anodyne in-man CO[C@@H]1O[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](C(=O)OC[C@@H](C)O)[C@@H](C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O ZINC000085568069 IA Annotated Anodyne in-man NC(N)=NCCCc1cccc2nc(CO)c(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3O)[c-]12 ZINC000085569262 IA Annotated Mild in-vitro biogenic CNCC(=O)N[C@H](CO)C(=O)N[C@@H]1[C@@H](C(N)=O)O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O ZINC000085594740 IA Annotated Anodyne C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085599159 IA Annotated Mild in-man C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085599161 IA Annotated Mild in-man C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085599163 IA Annotated Mild in-man C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085599165 IA Annotated Mild in-man C[C@@](O)([C@H]1Oc2cc3oc(=O)ccc3cc2[C@H]1O)[C@H](O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085644171 IA Annotated Anodyne in-vitro biogenic CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085645668 IA Annotated Anodyne in-man CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085645671 IA Annotated Anodyne in-man CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000085645674 IA Annotated Anodyne in-man CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000085645678 IA Annotated Anodyne in-man CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085645769 IA Annotated Anodyne in-man CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085645772 IA Annotated Anodyne in-man CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000085645776 IA Annotated Anodyne in-man CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@@H](CO[C@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000085645779 IA Annotated Anodyne in-man C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085909264 IA Annotated Mild in-man C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085909266 IA Annotated Mild in-man C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000085909267 IA Annotated Mild in-man C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000085909270 IA Annotated Mild in-man O=S(=O)(O)O/N=C(\C[C@@H](O)c1ccccc1)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085910255 IA Annotated Mild in-man O=S(=O)(O)O/N=C(\C[C@H](O)c1ccccc1)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085910257 IA Annotated Mild in-man O=S(=O)(O)O/N=C(\C[C@@H](O)c1ccccc1)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085910260 IA Annotated Mild in-man O=S(=O)(O)O/N=C(\C[C@H](O)c1ccccc1)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085910261 IA Annotated Mild in-man C=C1CC[C@@H]2[C@H](OC(=O)[C@@]2(O)CO)[C@@H]2[C@H](C)[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C[C@@H]12 ZINC000085929184 IA Annotated Mild in-man C=C1CC[C@@H]2[C@H](OC(=O)[C@@]2(O)CO)[C@H]2[C@H]1C[C@@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]2C ZINC000085929190 IA Annotated Mild in-man C=C1CC[C@@H]2[C@H](OC(=O)[C@@]2(O)CO)[C@@H]2[C@H](C)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C[C@@H]12 ZINC000085929195 IA Annotated Mild in-man C=C1CC[C@@H]2[C@H](OC(=O)[C@@]2(O)CO)[C@H]2[C@H]1C[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]2C ZINC000085929198 IA Annotated Mild in-man C=C(C)[C@@H](CC=C(C)C)CO[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085996111 IA Annotated Mild in-man C=C(C)[C@H](CC=C(C)C)CO[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085996112 IA Annotated Mild in-man C=C(C)[C@@H](CC=C(C)C)CO[C@@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085996113 IA Annotated Mild in-man C=C(C)[C@H](CC=C(C)C)CO[C@@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085996114 IA Annotated Mild in-man C[C@H]1O[C@@H](O[C@H]2[C@@H](O)OC[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000086005808 IA Annotated Anodyne in-man C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)OC[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000086005810 IA Annotated Anodyne in-man C[C@H]1O[C@@H](O[C@H]2[C@@H](O)OC[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000086005813 IA Annotated Anodyne in-man C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)OC[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000086005815 IA Annotated Anodyne in-man C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000086005827 IA Annotated Anodyne in-man C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](C)O[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000086005829 IA Annotated Anodyne in-man C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000086005833 IA Annotated Anodyne in-man C[C@@H]1O[C@@H](O)[C@@H](O[C@H]2O[C@@H](C)[C@@H](O[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000086005835 IA Annotated Anodyne in-man O=C(O)[C@@]1(O)C[C@@H](O[C@]2(CO)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](O)[C@@H]([C@H](O)CO)O1 ZINC000087520408 IA Annotated Anodyne in-vitro O=S(=O)(O)O[C@H]([C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@@H](O)[C@H](O)[C@@H](O)CO ZINC000095572664 IA Annotated Mild C=C(CO)[C@H]1C[C@H](OC(=O)CC(C)C)[C@@](C)(O)[C@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095573669 IA Annotated Mild O=S(=O)(O)O[C@H]([C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000095578463 IA Annotated Mild C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095590097 IA Annotated Anodyne Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O ZINC000095618634 IA Annotated Clean in-man Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O ZINC000095618635 IA Annotated Clean in-man Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O ZINC000095618636 IA Annotated Clean in-man Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O ZINC000095618637 IA Annotated Clean in-man O=C(CC[C@@H](O)Cc1cc(O)c(O)c(O)c1)OCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000095626056 IA Annotated Clean in-man O=C(CC[C@H](O)Cc1cc(O)c(O)c(O)c1)OCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000095626057 IA Annotated Clean in-man O=C(CC[C@@H](O)Cc1ccc(O)c(O)c1)OCO[C@H]1O[C@@H](C(O)O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000095626060 IA Annotated Clean in-man O=C(CC[C@H](O)Cc1ccc(O)c(O)c1)OCO[C@H]1O[C@@H](C(O)O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000095626061 IA Annotated Clean in-man O=C(CC[C@@H](O)Cc1ccc(O)c(O)c1)OCO[C@@H]1O[C@@H](C(O)O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000095626062 IA Annotated Clean in-man O=C(CC[C@H](O)Cc1ccc(O)c(O)c1)OCO[C@@H]1O[C@@H](C(O)O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000095626063 IA Annotated Clean in-man O=C(CC[C@@H](O)Cc1cc(O)cc(O)c1)OCO[C@H]1O[C@@H](C(O)O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000095626066 IA Annotated Anodyne in-man O=C(CC[C@H](O)Cc1cc(O)cc(O)c1)OCO[C@H]1O[C@@H](C(O)O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000095626067 IA Annotated Anodyne in-man O=C(CC[C@@H](O)Cc1cc(O)cc(O)c1)OCO[C@@H]1O[C@@H](C(O)O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000095626068 IA Annotated Anodyne in-man O=C(CC[C@H](O)Cc1cc(O)cc(O)c1)OCO[C@@H]1O[C@@H](C(O)O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000095626069 IA Annotated Anodyne in-man CC1(C)[C@H]2CC[C@]1(C)[C@H](O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C2 ZINC000095909848 IA Annotated Anodyne in-vitro biogenic C[C@@H](O)[C@@H]1[C@H]2C(=O)O[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(C)[C@@H](C(=O)O)CC[C@H]21 ZINC000095910409 IA Annotated Anodyne in-vitro biogenic CC(C)[C@H]1[C@@H]2OC(=O)[C@H]1[C@H]1C[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@]3(CO3)[C@@]1(C)[C@H]2O ZINC000095910410 IA Annotated Anodyne in-vitro biogenic C=C1CC[C@H](O)[C@@]2(CO)CC[C@@H](C(C)(C)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000095910506 IA Annotated Mild in-vitro biogenic CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H](O)CC[C@@](C)(O)[C@H]2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095910509 IA Annotated Anodyne in-vitro biogenic CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H](O)CC[C@](C)(O)[C@H]2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095910510 IA Annotated Anodyne in-vitro biogenic CC1=C[C@H](O)[C@@H](O)[C@@]2(C)[C@@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@](O)(CO)[C@@H](O)[C@]4(O)OC[C@]13[C@@H]24 ZINC000095910633 IA Annotated Anodyne in-vitro biogenic C=C[C@](C)(CC[C@@H](O)C(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1O ZINC000095910635 IA Annotated Mild in-vitro biogenic C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1C=C[C@]2(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095910702 IA Annotated Mild in-vitro biogenic C=C1[C@H](O)C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C[C@@H]12 ZINC000095912024 IA Annotated Mild in-vitro biogenic C=C(C)[C@]1(O)C[C@H]2[C@](C)(O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]2(C)C[C@H]1O ZINC000095912356 IA Annotated Mild in-vitro biogenic CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@](C)(O)[C@@H](O)[C@]4(O)OC[C@]13[C@@H]24 ZINC000095914216 IA Annotated Mild in-vitro biogenic CC1(C)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2CC[C@@H]1C2 ZINC000095918642 IA Annotated Anodyne in-vitro biogenic CC1=CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1 ZINC000095918949 IA Annotated Anodyne in-vitro biogenic CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(CO)OC[C@]13[C@@H]2[C@H](O)[C@@H]4O ZINC000095919458 IA Annotated Mild in-vitro biogenic CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CO)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O ZINC000095920532 IA Annotated Anodyne CC1=C2C(=O)C=C(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C1 ZINC000096014962 IA Annotated Mild CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000096017921 IA Annotated Mild CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1 ZINC000096017927 IA Annotated Mild O=[N+]([O-])N1C2C3N([N+](=O)[O-])C1C1N([N+](=O)[O-])C(C(N1[N+](=O)[O-])N3[N+](=O)[O-])N2[N+](=O)[O-] ZINC000096095574 IA Annotated Anodyne in-vitro CNCC(=O)N[C@H](CO)C(=O)N[C@@H]1[C@@H](C(N)=O)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@H]1O ZINC000096328252 IA Annotated Anodyne C[C@H](CCN(C)C(=N)N)[C@H](N)C(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O ZINC000096336966 IA Annotated Anodyne CC(C)=C[C@@H]1C[C@@H](C(=O)O)[C@@H]2CN(C[C@H](O)CCO[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(=N)N12 ZINC000096915249 IA Annotated Anodyne CC(C)=C[C@@H]1C[C@@H](C(=O)O)[C@@H]2CN(C[C@@H](O)CCO[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(=N)N12 ZINC000096915250 IA Annotated Anodyne CC(C)=CCC[C@@H](C(=O)O)[C@@H]1CN(C[C@H](O)CCO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(=N)N1 ZINC000096915266 IA Annotated Anodyne CC(C)=CCC[C@@H](C(=O)O)[C@@H]1CN(C[C@@H](O)CCO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(=N)N1 ZINC000096915267 IA Annotated Anodyne O=C(CN1CCN(c2ccccc2)CC1)NNC(=O)c1cc(=O)[nH]c2[nH]c(=O)[nH]c(=O)c12 ZINC000098083970 IA Annotated Reactive