COC(=O)[C@@]1(C)Nc2c(O)cc3c(c2C1=O)C[C@@H](Cl)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000001483279 KG Annotated Reactive COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(CO)ccc12 ZINC000001487556 KG Annotated Anodyne C[N+]1(C)CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)sc2C1 ZINC000001489895 KG Annotated Bother COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@]4(CO4)c4ccccc4[C@@]21O3 ZINC000100016009 KG Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@]4(CO4)c4ccccc4[C@@]21O3 ZINC000100016013 KG Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@]4(CO4)c4ccccc4[C@@]21O3 ZINC000100016015 KG Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@]4(CO4)c4ccccc4[C@@]21O3 ZINC000100016020 KG Annotated Anodyne COCC1=C2c3ccccc3[C@H](C[N+](=O)[O-])C(C(=O)OC)(C(=O)OC)C[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1 ZINC000100022420 KG Annotated Bother COCC1=C2c3ccccc3[C@H](C[N+](=O)[O-])C(C(=O)OC)(C(=O)OC)C[C@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1 ZINC000100022423 KG Annotated Bother CC(C)CC/C=C/C=C/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@@H]2C1=O ZINC000100043720 KG Annotated Mild in-vitro CC(C)CC/C=C/C=C/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000100043725 KG Annotated Mild in-vitro CC(C)CC/C=C/C=C/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@H]2C1=O ZINC000100043727 KG Annotated Mild O=C(O)C[C@@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=CC[C@H](O)CN3)c2)CC1)c1cnc2ccccc2c1 ZINC000100057640 KG Annotated Anodyne O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=CC[C@H](O)CN3)c2)CC1)c1cnc2ccccc2c1 ZINC000100057643 KG Annotated Anodyne O=C(O)C[C@@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=CC[C@@H](O)CN3)c2)CC1)c1cnc2ccccc2c1 ZINC000100057646 KG Annotated Anodyne O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=CC[C@@H](O)CN3)c2)CC1)c1cnc2ccccc2c1 ZINC000100057652 KG Annotated Anodyne O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=CCCCN3)c2)CC1)c1ccc2c(c1)OCO2 ZINC000100057687 KG Annotated Anodyne O=C(O)C[C@@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=CCCCN3)c2)CC1)c1ccc2c(c1)OCO2 ZINC000100057689 KG Annotated Anodyne C=CCN1C(=O)/C(=c2/s/c(=C3/C=CC=CN3C)c(=O)n2CC)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C ZINC000100064143 KG Annotated Mild C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000100068422 KG Annotated Mild in-vitro biogenic N#Cc1ccc(N2C[C@H]3[C@@H](C2)[C@]3(C#N)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)nc1 ZINC000100083054 KG Annotated Mild C=CC1=C(C)C(=O)N[C@@H]1Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C(=O)/C3=C2/N[C@H](C(=O)O)[C@@H](C)[C@@H]2CCC(=O)O)c(CC)c1C ZINC000100085190 KG Annotated Mild in-vitro C=CC1=C(C)C(=O)N[C@H]1Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C(=O)/C3=C2/N[C@H](C(=O)O)[C@@H](C)[C@@H]2CCC(=O)O)c(CC)c1C ZINC000100085192 KG Annotated Mild in-vitro C=C1[C@@H](OC(C)=O)C[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000100086458 KG Annotated Mild in-vitro CCCC[C@@H](C)/C=C(C)/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O ZINC000100089345 KG Annotated Mild in-vitro CCCC[C@H](C)/C=C(C)/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O ZINC000100089349 KG Annotated Mild in-vitro CCCC[C@@H](C)C[C@@H](C)/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O ZINC000100089356 KG Annotated Mild in-vitro CCCC[C@H](C)C[C@@H](C)/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O ZINC000100089361 KG Annotated Mild in-vitro CCCC[C@@H](C)C[C@H](C)/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O ZINC000100089364 KG Annotated Mild in-vitro CCCC[C@H](C)C[C@H](C)/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O ZINC000100089366 KG Annotated Mild in-vitro Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1 ZINC000100097150 KG Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1 ZINC000100097152 KG Annotated Anodyne CN(C)CCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4C[C@@H]5CC[C@@H](C4)O5)c13)O2 ZINC000100102118 KG Annotated Mild CCc1cccc(N2O[C@H]3C(=O)C(OC)=C[C@H]2C2=C3[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c32)n1 ZINC000100105136 KG Annotated Mild Cc1ccc(S(=O)(=O)NNc2nc([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)nc3ccccc23)cc1 ZINC000100114860 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NNc2nc([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)nc3ccccc23)cc1 ZINC000100114863 KG Annotated Anodyne COc1cc2c(O[C@H]3OC[C@H](OC)[C@@H](OC)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000100117813 KG Annotated Anodyne COc1cc2c(O[C@@H]3OC[C@H](OC)[C@@H](OC)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000100117816 KG Annotated Anodyne C/C1=C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)c(O)c3c2C(=O)C=C(NC1=O)C3=O ZINC000100198900 KG Annotated Mild in-vitro C/C1=C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)/C=C(\C)C(=O)c2c(O)c(C)c(O)c3c2C(=O)C=C(NC1=O)C3=O ZINC000100198902 KG Annotated Mild in-vitro C/C1=C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)c(O)c3c2C(=O)C=C(NC1=O)C3=O ZINC000100198904 KG Annotated Mild in-vitro C/C1=C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)/C=C(\C)C(=O)c2c(O)c(C)c(O)c3c2C(=O)C=C(NC1=O)C3=O ZINC000100198905 KG Annotated Mild in-vitro C[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)[C@@H]3[C@@H](C)O[C@H](CC(=O)O)C[C@H]3C4=O)c1O)C2=O ZINC000100201018 KG Annotated Mild in-vitro C[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)[C@H]3[C@@H](C)O[C@H](CC(=O)O)C[C@H]3C4=O)c1O)C2=O ZINC000100201022 KG Annotated Mild in-vitro C[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)[C@@H]3[C@H](C[C@@H](CC(=O)O)O[C@@H]3C)C4=O)c1O)C2=O ZINC000100201028 KG Annotated Mild in-vitro CC(=O)O[C@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000100236682 KG Annotated Anodyne in-vitro CC(=O)O[C@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000100236685 KG Annotated Anodyne in-vitro COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Br)c3)oc12 ZINC000100281385 KG Annotated Anodyne CC(C)CC/C=C/C=C/C=C/C(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@@H]2C1=O ZINC000100305936 KG Annotated Mild in-vitro CC(C)CC/C=C/C=C/C=C/C(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000100305938 KG Annotated Mild in-vitro OCCNc1nc(N2CC3C[C@@H]4CC2C[C@@H](C3)C4)c2nc(NCCO)nc(N3CC4C[C@H]5CC3C[C@H](C4)C5)c2n1 ZINC000100406723 KG Annotated Anodyne OCCNc1nc(N2CC3C[C@H]4CC2C[C@@H](C3)C4)c2nc(NCCO)nc(N3CC4C[C@H]5CC3C[C@H](C4)C5)c2n1 ZINC000100406727 KG Annotated Anodyne OCCNc1nc(N2CC3C[C@H]4CC2C[C@H](C3)C4)c2nc(NCCO)nc(N3CC4C[C@H]5CC3C[C@H](C4)C5)c2n1 ZINC000100406733 KG Annotated Anodyne CC(=O)Nc1c([125I])c(NC(C)=O)c([125I])c(C(=O)O)c1[125I] ZINC000100521477 KG Annotated Anodyne in-man CN(C)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000100552988 KG Annotated Anodyne CN(C)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000100552991 KG Annotated Anodyne O=C(NCC#Cc1ccc2ncc(N[C@@H]3CC[C@@H](O)CC3)nc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000100634545 KG Annotated Mild O=C(NCC#Cc1ccc2ncc(N[C@@H]3CC[C@@H](N4CCOCC4)CC3)nc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000100634549 KG Annotated Mild O=C(NCC#Cc1ccc2ncc(N[C@@H]3CC[C@@H](N4CCOCC4)CC3)nc2c1)c1ccnn(Cc2ccc(F)c(F)c2)c1=O ZINC000100634612 KG Annotated Mild O=C(C[C@@H]1CC[C@@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 ZINC000100637050 KG Annotated Anodyne CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C[C@H](O)[C@@](C)(O)C[C@@H](C)/C=C/C=C4\CO[C@H](/C1=N\O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000100659041 KG Annotated Mild CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C[C@@H](O)[C@@](C)(O)C[C@@H](C)/C=C/C=C4\CO[C@H](/C1=N\O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000100659043 KG Annotated Mild CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C[C@H](O)[C@](C)(O)C[C@@H](C)/C=C/C=C4\CO[C@H](/C1=N\O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000100659046 KG Annotated Mild CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C[C@@H](O)[C@](C)(O)C[C@@H](C)/C=C/C=C4\CO[C@H](/C1=N\O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000100659048 KG Annotated Mild CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C[C@H](O)[C@](C)(O)C[C@@H](C)/C=C/C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000100659052 KG Annotated Anodyne CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)scc12 ZINC000100707986 KG Annotated Anodyne COc1ccc(S(=O)(=O)Nc2nc3c(c(=O)n(CC4CC4)c(=O)n3CC3CC3)n2Cc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000100740310 KG Annotated Anodyne COc1cc(Cn2c(/N=C3/CCCN3C)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc(OC)c1OC ZINC000100740313 KG Annotated Mild CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@H]4OC(=S)O[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000100769993 KG Annotated Mild CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@@H]2O[C@H](C)[C@H]4OC(=S)O[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000100769994 KG Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@H]4OC(=S)O[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000100769996 KG Annotated Mild C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C[C@]12O[C@@H]1[C@H](O)C(COC(=O)C[C@](C)(O)CC(=O)O)=CC2=O ZINC000100772008 KG Annotated Mild in-man endogenous C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C[C@]12O[C@@H]1[C@H](O)C(COC(=O)C[C@@](C)(O)CC(=O)O)=CC2=O ZINC000100772009 KG Annotated Mild in-man endogenous CC(C)=C[C@@H](O)C[C@@]1(C)O[C@@H]1[C@@H]1CC[C@@H]2[C@@]3(C)CC[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2 ZINC000100778916 KG Annotated Anodyne in-man endogenous CC(C)=C[C@H](O)C[C@@]1(C)O[C@@H]1[C@@H]1CC[C@@H]2[C@@]3(C)CC[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2 ZINC000100778917 KG Annotated Anodyne in-man endogenous CC(C)=C[C@@H](O)C[C@]1(C)O[C@@H]1[C@@H]1CC[C@@H]2[C@@]3(C)CC[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2 ZINC000100778918 KG Annotated Anodyne in-man endogenous CC(C)=C[C@H](O)C[C@]1(C)O[C@@H]1[C@@H]1CC[C@@H]2[C@@]3(C)CC[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2 ZINC000100778919 KG Annotated Anodyne in-man endogenous CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3[C@@H](O)[C@@]4(C)O[C@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@@]4([C@@H]12)[C@@H]35 ZINC000100780019 KG Annotated Anodyne in-man endogenous CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3[C@@H](O)[C@@]4(C)O[C@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@]4([C@@H]12)[C@@H]35 ZINC000100780022 KG Annotated Anodyne in-man endogenous CCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@](O)(CO)c4ccccc4[C@@]21O3 ZINC000100784567 KG Annotated Anodyne CCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@](O)(CO)c4ccccc4[C@@]21O3 ZINC000100784568 KG Annotated Anodyne CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@H]2CN(S(=O)(=O)C4CC4)[C@H](C)CO2)[C@]13C(=O)O ZINC000100786768 KG Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@H]2CN(S(=O)(=O)C4CC4)[C@H](C)CO2)[C@]13C(=O)O ZINC000100786772 KG Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@H]2CN(S(=O)(=O)C4CC4)[C@H](C)CO2)[C@]13C(=O)O ZINC000100786774 KG Annotated Mild C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](O)[C@H]12)C3(C)C ZINC000100792527 KG Annotated Mild COCCNc1nccc(-c2[nH]c([C@@H]3OC[C@](C)(C(=O)NCC4CC4)CO3)nc2-c2ccc(F)cc2)n1 ZINC000100818834 KG Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000100822875 KG Annotated Anodyne in-man CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000100822877 KG Annotated Anodyne in-man CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000100822878 KG Annotated Anodyne in-man C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N(C)C[C@H]1OC[C@H](N)CO1)N1CCN([C@H]2CCCN(c3ccccc3)C2)C1=O ZINC000100824131 KG Annotated Anodyne C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N(C)C[C@H]1OC[C@H](N)CO1)N1CCN([C@@H]2CCCN(c3ccccc3)C2)C1=O ZINC000100824133 KG Annotated Anodyne C[C@H](NC(=O)C1=C[C@@H]2C=C(OP(=O)(O)O)C=C[C@@H]2N1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000100837625 KG Annotated Anodyne C[C@H](NC(=O)C1=C[C@H]2C=C(OP(=O)(O)O)C=C[C@@H]2N1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000100837629 KG Annotated Anodyne C[C@H](NC(=O)C1=C[C@@H]2C=C(OP(=O)(O)O)C=C[C@H]2N1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000100837632 KG Annotated Anodyne C[C@H](NC(=O)C1=C[C@H]2C=C(OP(=O)(O)O)C=C[C@H]2N1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000100837636 KG Annotated Anodyne O=C(NNC(=O)[C@@H]1CC[C@@H](CNS(=O)(=O)c2ccc(Br)cc2)CC1)c1cccs1 ZINC000100935646 KG Annotated Reactive O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccc(Br)cc1)C(=O)O)c1ccc(Br)cc1 ZINC000100942542 KG Annotated Anodyne COC(=O)[C@]12C[C@@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(O)c1C)C2 ZINC000101000287 KG Annotated Anodyne COC(=O)[C@@]12C[C@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(O)c1C)C2 ZINC000101000291 KG Annotated Anodyne O=C(CN1CCOCC1)Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 ZINC000101013890 KG Annotated Anodyne O=C(CN1CCOCC1)Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 ZINC000101013897 KG Annotated Anodyne CCOC(=O)CNc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C ZINC000101037662 KG Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCc4ccccc4)ccc3N2)c(O)c2cccnc21 ZINC000101048944 KG Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCc4ccccc4)ccc3N2)c(O)c2cccnc21 ZINC000101052775 KG Annotated Anodyne CCCCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=N2 ZINC000101054044 KG Annotated Anodyne O=c1c(C2=NS(=O)(=O)c3cccc(Br)c3N2)c(O)c2cccnc2n1Cc1ccccc1 ZINC000101055133 KG Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(=O)OC(C)(C)C)ccc3N2)c(O)c2cccnc21 ZINC000101061471 KG Annotated Anodyne CCN1C(=O)/C(=c2/s/c(=C3/C=CC=CN3C)c(=O)n2CC)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C ZINC000101061482 KG Annotated Mild CS(=O)(=O)NC(=O)[C@@H]1C[C@@]2(c3ccc(F)cc3)N[C@H]1CC[C@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 ZINC000101069478 KG Annotated Anodyne CS(=O)(=O)NC(=O)[C@H]1C[C@@]2(c3ccc(F)cc3)N[C@H]1CC[C@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 ZINC000101069484 KG Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC4CCCCC4)ccc3N2)c(O)c2cccnc21 ZINC000101085912 KG Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NC(=O)C(F)(F)F)ccc3N2)c(O)c2cccnc21 ZINC000101085937 KG Annotated Anodyne O=c1c(C2=NS(=O)(=O)c3cc(Br)ccc3N2)c(O)c2cccnc2n1Cc1ccccc1 ZINC000101085940 KG Annotated Anodyne CNc1c(Nc2cc(Br)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O ZINC000101090032 KG Annotated Anodyne COc1cccc(CNS(=O)(=O)Nc2ccc3c(c2)S(=O)(=O)N=C(c2c(O)c4cccnc4n(CCC(C)C)c2=O)N3)c1 ZINC000101103571 KG Annotated Anodyne CCCc1ccccc1Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N3CCN(CC)CC3)c2O)c(=O)c1=O ZINC000101103707 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/[C@H]([C@@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000101105133 KG Annotated Anodyne C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]3C[C@@H](O[C@H]3/C=C/[C@@H]3CC(C)=C[C@H](O)O3)[C@@H](O)[C@@H](O)C1)O2 ZINC000101108655 KG Annotated Mild CN1CCCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(Nc4ccccc4Br)c(=O)c3=O)c2O)CC1 ZINC000101113457 KG Annotated Anodyne Cn1cc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)c(N)nc1=N ZINC000101113912 KG Annotated Anodyne CC1=C[C@@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000101120331 KG Annotated Bother COc1ccc(CNS(=O)(=O)Nc2ccc3c(c2)S(=O)(=O)N=C(c2c(O)c4cccnc4n(CCC(C)C)c2=O)N3)cc1 ZINC000101149951 KG Annotated Anodyne COc1ccccc1CNS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2 ZINC000101149960 KG Annotated Anodyne CC(=O)O[C@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12 ZINC000101177817 KG Annotated Anodyne CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12 ZINC000101177819 KG Annotated Anodyne COC[C@H]1O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@@H]2C=C(C(C)C)[C@]34C(=O)O)[C@H]2O[C@H]2[C@@H]1OC ZINC000101189195 KG Annotated Mild COC[C@H]1O[C@@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]43C(=O)O)[C@H]2O[C@H]2[C@@H]1OC ZINC000101189200 KG Annotated Mild O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(CCN2CCCCC2)C(=O)[C@H]13 ZINC000101204684 KG Annotated Anodyne O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]3C=C[C@@]12O3 ZINC000101204686 KG Annotated Anodyne CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000101226876 KG Annotated Anodyne CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CCS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1 ZINC000101288000 KG Annotated Anodyne Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CN(C)S(C)(=O)=O)cccc43)=C(O)[C@@H]2C(C)(C)C)ccc1F ZINC000101288042 KG Annotated Anodyne CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccccc1 ZINC000101294365 KG Annotated Anodyne CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)[C@@H]1/N=N/c1ccc(S(=O)(=O)N(C)c2ncccn2)cc1 ZINC000101305382 KG Annotated Clean Cc1cccc2cc3cccc(C(=O)NCCCN(C)CCCNc4n[n+]([O-])c5ccccc5[n+]4[O-])c3nc12 ZINC000101321347 KG Annotated Bother CC(=O)O[C@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)C(C)(C)C ZINC000101339510 KG Annotated Anodyne CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)C(C)(C)C ZINC000101339514 KG Annotated Anodyne C=CCNc1nccc(-c2[nH]c([C@@H]3OC[C@@](C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1 ZINC000101346829 KG Annotated Mild COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)c2)cc1 ZINC000101424999 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N[C@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)c2)cc1 ZINC000101425000 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N[C@@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c2)cc1 ZINC000101425002 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c2)cc1 ZINC000101425007 KG Annotated Anodyne C/C=C(/C)C(=O)OC[C@H]1c2c(c(OC(C)=O)c(C)c3c2OCO3)C=C2[C@H]3c4c(O)c(OC)c(C)c(O)c4C(=O)[C@@H](C(=O)N21)N3C ZINC000101448268 KG Annotated Clean O=C(O)c1cn2c(n1)CN(c1cc3c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)c1sc4ccccc4n13)CC2 ZINC000101463658 KG Annotated Bother C#CCCN1C[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)C1 ZINC000101476395 KG Annotated Mild C#CCCN1C[C@H](O)[C@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)C1 ZINC000101476397 KG Annotated Mild CC(=O)/N=c1\ccc2c3ccc(NC(C)=O)c4c(=O)c(OC(C)=O)cc(c5cc(OC(C)=O)c(O)c1c25)c43 ZINC000101481556 KG Annotated Bother COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccnc3ccccc13)N(C)[C@@H]2c1ccnc2ccccc12 ZINC000101495541 KG Annotated Anodyne Cc1ccc([C@@]2(O)CC[C@@H](N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1 ZINC000101506809 KG Annotated Anodyne NC(=O)C12CC3C[C@@H](C1)C(NC(=O)CN1CCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)[C@@H](C3)C2 ZINC000101508847 KG Annotated Anodyne CN(CC(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)S(=O)(=O)N(C)c1c(Cl)cc(Cl)cc1Cl ZINC000101508851 KG Annotated Anodyne C[C@H]1CN(CC(=O)NC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1 ZINC000101508857 KG Annotated Anodyne C[C@@H]1CN(CC(=O)NC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1 ZINC000101508859 KG Annotated Anodyne COc1cc(C2C(C(=O)N3CCC=CC3=O)[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2C(=O)N2CCC=CC2=O)cc(OC)c1OC ZINC000101527610 KG Annotated Anodyne C[C@]1(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1ccc(Br)s1 ZINC000101543825 KG Annotated Anodyne C[C@]1(C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)CCCN1S(=O)(=O)c1ccc(Br)s1 ZINC000101543836 KG Annotated Anodyne C[C@]1(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000101543881 KG Annotated Anodyne C[C@](O)(c1ccc(S(=O)(=O)N2CCC[C@]2(C)C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)cc1)C(F)(F)F ZINC000101543888 KG Annotated Anodyne Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCN1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000101554021 KG Annotated Mild CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCNC(=O)C4)cc32)CC1 ZINC000101562788 KG Annotated Anodyne CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCS(=O)(=O)CC4)cc32)CC1 ZINC000101562815 KG Annotated Anodyne CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12)C(C)C ZINC000101580063 KG Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@H]21 ZINC000101580276 KG Annotated Mild biogenic C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](CO)C[C@H](C)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2cccc(O)c2)[C@@H]3[C@@H]1C ZINC000101619566 KG Annotated Mild CC[C@H](C)C(=O)O[C@H]1c2cc3c(c4c2[C@@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@@H](C)[C@H]1C)OCO3 ZINC000101624503 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@@H](C)[C@H]1C)OCO3 ZINC000101624506 KG Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@@H](C)[C@H]1C)OCO3 ZINC000101624509 KG Annotated Anodyne CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 ZINC000101633556 KG Annotated Anodyne COC(=O)[C@H]1C(=O)C=C(NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)C[C@H]1c1ccccc1 ZINC000101640233 KG Annotated Mild COC(=O)[C@@H]1C(=O)C=C(NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)C[C@H]1c1ccccc1 ZINC000101640238 KG Annotated Mild COC(=O)[C@H]1C(=O)C=C(NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)C[C@@H]1c1ccccc1 ZINC000101640243 KG Annotated Mild COC(=O)[C@@H]1C(=O)C=C(NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)C[C@@H]1c1ccccc1 ZINC000101640246 KG Annotated Mild C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@@H](C)[C@H](O)[C@@](C)(O)[C@@H]3O)c21 ZINC000101640620 KG Annotated Bother CCOC(=O)CNC1=CC(=O)c2cc(C)c(C3=CC(=O)c4c(OC)cc(C)cc4C3=O)c(OC)c2C1=O ZINC000101643565 KG Annotated Mild CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC12C[C@@H]3C[C@@H](C1)CC(C(=O)OC1COC1)(C3)C2 ZINC000101645871 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC12C[C@H]3C[C@H](C1)CC(C(=O)OC1COC1)(C3)C2 ZINC000101645877 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C[C@H](C(=O)OC3COC3)C[C@@H](C2)C1 ZINC000101651202 KG Annotated Anodyne O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3nccs3)CC2)C1 ZINC000101657559 KG Annotated Anodyne CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34[C@@H]1[C@H](C[C@H]23)[C@@]12C[C@H](OC)[C@H]3C[C@@H]4[C@]1(OCO2)[C@H]3OC ZINC000101669075 KG Annotated Anodyne CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)c4ccccc43)cc2)CC1 ZINC000101676264 KG Annotated Anodyne CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@@H]4[C@H]5CC6C[C@@H]4C[C@@](O)(C6)C5)c4ccccc43)cc2)CC1 ZINC000101676269 KG Annotated Anodyne CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4[C@H]5CC6C[C@@H]4C[C@](O)(C6)C5)c4ccccc43)cc2)CC1 ZINC000101676273 KG Annotated Anodyne CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@@H]5CC6C[C@@H]4CC(O)(C6)C5)c4ccccc43)cc2)CC1 ZINC000101676275 KG Annotated Anodyne CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@@H]5CC6C[C@@H]4CC(C(N)=O)(C6)C5)c4ccccc43)cc2)CC1 ZINC000101676290 KG Annotated Anodyne O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cn2)c2ccccc21 ZINC000101676315 KG Annotated Anodyne O=C(N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cn2)c2ccccc21 ZINC000101676318 KG Annotated Anodyne O=C(N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cn2)c2ccccc21 ZINC000101676323 KG Annotated Anodyne O=C(NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cn2)c2ccccc21 ZINC000101676327 KG Annotated Anodyne NC(=O)C12CC3C[C@@H](C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@@H](C3)C2 ZINC000101676354 KG Annotated Anodyne NC(=O)[C@]12CC3C[C@@H](C1)[C@@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2 ZINC000101676358 KG Annotated Anodyne NC(=O)[C@@]12CC3C[C@@H](C1)[C@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2 ZINC000101676364 KG Annotated Anodyne NC(=O)C12CC3C[C@H](C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2 ZINC000101676368 KG Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 ZINC000101679471 KG Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2 ZINC000101679474 KG Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2 ZINC000101679477 KG Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2 ZINC000101679482 KG Annotated Anodyne CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 ZINC000101679487 KG Annotated Anodyne CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2 ZINC000101679492 KG Annotated Anodyne CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2 ZINC000101679493 KG Annotated Anodyne CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2 ZINC000101679495 KG Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]1[C@H](C[C@H]23)[C@H]1C[C@@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1 ZINC000101682171 KG Annotated Anodyne C[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@H]12 ZINC000101682746 KG Annotated Mild C[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@H]12 ZINC000101682749 KG Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](CO)C[C@H](C)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccc(O)c(O)c2)[C@@H]3[C@@H]1C ZINC000101685112 KG Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](CO)C[C@H](C)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccc(O)cc2)[C@@H]3[C@@H]1C ZINC000101687926 KG Annotated Mild COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 ZINC000101729505 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 ZINC000101729508 KG Annotated Anodyne CCN(CC)CCCn1c(=O)/c(=C\c2ccccc2O)s/c1=C1\C(=O)Nc2ccc(Br)cc21 ZINC000101747859 KG Annotated Anodyne CCN(CC)CCCn1c(=O)/c(=C/c2ccccc2O)s/c1=C1\C(=O)Nc2ccc(Br)cc21 ZINC000101747861 KG Annotated Anodyne CC(C)n1c(=O)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 ZINC000101792252 KG Annotated Anodyne COC(=O)[C@@H](N[P@@](=O)(OCCOCn1cnc2c(=O)[nH]c(/N=C/N(C)C)nc21)Oc1cccc2ccccc12)C(C)C ZINC000101806526 KG Annotated Mild COC(=O)[C@@H](N[P@](=O)(OCCOCn1cnc2c(=O)[nH]c(/N=C/N(C)C)nc21)Oc1cccc2ccccc12)C(C)C ZINC000101806531 KG Annotated Mild CCOC(=O)C1=C(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)Nc2ccccc2N=C1CC ZINC000101825412 KG Annotated Anodyne C=C1C(=O)[C@]23C[C@@]1(OC(C)=O)CC[C@H]2[C@@]12C=C[C@H](OC(C)=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCc1ccccc1 ZINC000101875388 KG Annotated Mild CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](COC(=O)N4O[C@H]5C=C[C@H]4C5)OC3=O)cc2F)CC1 ZINC000101956379 KG Annotated Anodyne CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](COC(=O)N4O[C@@H]5C=C[C@@H]4C5)OC3=O)cc2F)CC1 ZINC000101956384 KG Annotated Anodyne CCN1CN([C@H](C(=O)Nc2ccccc2NC(=O)OCC(C)C)C(=O)c2ccccc2)S(=O)(=O)N1CC ZINC000101957492 KG Annotated Anodyne C[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@@H]12 ZINC000101959272 KG Annotated Mild C[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@@H]12 ZINC000101959278 KG Annotated Mild Nc1nc(=O)[nH]c2c1[C@@H](c1ccc(Cl)cc1)c1sc(Nc3ccc(S(N)(=O)=O)cc3)nc1O2 ZINC000102007325 KG Annotated Anodyne Nc1nc(=O)[nH]c2c1[C@H](c1ccc(Cl)cc1)c1sc(Nc3ccc(S(N)(=O)=O)cc3)nc1O2 ZINC000102007330 KG Annotated Anodyne COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN(C)/C(=N\Cc3ccccc3)N21 ZINC000102032711 KG Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000102036798 KG Annotated Mild Cc1c(C(=O)Nc2ccccc2)[n+]([O-])c2cc(CN3CCN(C/C=C/c4ccccc4)CC3)ccc2[n+]1[O-] ZINC000102078677 KG Annotated Anodyne C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000102142789 KG Annotated Mild COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3[C@H](O)[C@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)[C@@H](C2)N3C)cc(OC)c1OC ZINC000102163295 KG Annotated Anodyne CC/C=C\C/C=C\C[C@@]1(O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O ZINC000102185852 KG Annotated Mild CC/C=C\C/C=C\C[C@]1(O)/C(=C\[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O)C(=O)[C@]2(Cl)O[C@@H]21 ZINC000102185895 KG Annotated Mild CCCCC/C=C\C[C@]1(O)/C(=C\[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O)C(=O)[C@]2(Cl)O[C@@H]21 ZINC000102185898 KG Annotated Mild O=C(O)COCCCC[C@H]1[C@H](CNS(=O)(=O)c2ccc(F)cc2)[C@@H]2C[C@]1(c1ccc(F)cc1)CO2 ZINC000102213681 KG Annotated Anodyne O=C(O)COCCCC[C@H]1[C@H](CNS(=O)(=O)c2ccc(F)cc2)[C@H]2C[C@@]1(c1ccc(F)cc1)CO2 ZINC000102213684 KG Annotated Anodyne CC1=C[C@H]2O[C@H]3[C@H](O[C@@H]4CCCCO4)[C@@H](OC(=O)CCl)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)CCl)CC1 ZINC000102217354 KG Annotated Reactive CC1=C[C@H]2O[C@H]3[C@H](O[C@@H]4CCCCO4)[C@@H](OC(=O)CCl)[C@@](C)([C@@]34CO4)[C@@]2(COC(=O)CCl)CC1 ZINC000102217360 KG Annotated Reactive CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)CN(CCc4ncc[nH]4)C[C@@H]2O)[C@]13C(=O)O ZINC000102219345 KG Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)CN(CCc4ncc[nH]4)C[C@@H]2O)[C@]13C(=O)O ZINC000102219352 KG Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@@H]2O[C@H](C)CN(CCc4ncc[nH]4)C[C@@H]2O)[C@]13C(=O)O ZINC000102219355 KG Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@H]4O[C@H](C)O[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000102307487 KG Annotated Mild CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12 ZINC000102346927 KG Annotated Mild CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CC(=O)OC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000102401830 KG Annotated Mild CC(C)N1CCN(c2cc(N3CCOCC3)cn3c(=O)c(O)c(-c4ncc(Cc5ccc(F)cc5)[nH]4)nc23)C1=O ZINC000102405226 KG Annotated Anodyne O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3)[nH]2)nc2c(Br)cc(N3CCOCC3)cn12 ZINC000102416526 KG Annotated Anodyne CC(C)=CCC/C(C)=C/CO/N=C1\[C@@H]2CCn3c(=O)n(Cc4cc5c(cc4Cl)OCO5)c(=O)n3[C@H]2[C@H](O)[C@H]2O[C@H]12 ZINC000102454383 KG Annotated Mild O=C1[C@H]2CC[C@H]3/C(=N\OC[C@@H](O)COCc4ccco4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1c1cccc(Oc2ccccc2)c1 ZINC000102456113 KG Annotated Mild C=CCOc1cccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000102484820 KG Annotated Mild C=CCOc1cccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000102484823 KG Annotated Mild CCOc1cc([C@@H]2/C(=C(/O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCOC)ccc1O ZINC000102563747 KG Annotated Mild CCOc1cc([C@H]2/C(=C(/O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCOC)ccc1O ZINC000102563755 KG Annotated Mild O=C1[C@H]2CC[C@@H]3/C(=N\OC[C@@H](O)COCc4ccco4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1c1cccc(Oc2ccccc2)c1 ZINC000102603585 KG Annotated Mild COCOc1c2c(c(OCOC)c3c(OCOC)cccc13)/C(=N/NS(C)(=O)=O)C1=C2CCCC1 ZINC000102674039 KG Annotated Mild CCN1C(=O)[C@H]2CC[C@H]3/C(=N\OC[C@@H](C)[C@H](OCc4ccccc4)C(C)C)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102688887 KG Annotated Mild O=C(C[C@@H]1C/C=C/CC[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1 ZINC000102834052 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000102846675 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000102846677 KG Annotated Anodyne CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12 ZINC000102864105 KG Annotated Mild C/C=C(/C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@H](C)C(=O)[C@@]34C[C@@H](C)C(=O)[C@]3(/C=C(\C)[C@H]1OC(C)=O)O4)C2(C)C ZINC000102917754 KG Annotated Anodyne CC[C@@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000102918433 KG Annotated Mild in-man CCOC(=O)CC[C@H](C(=O)OCC)n1nnc2ccc(Nc3c(C)[n+]([O-])c4cc(Cl)ccc4[n+]3[O-])cc21 ZINC000102919375 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)Sc1c2ss/c1=N/C(C)(C)C ZINC000102935596 KG Annotated Anodyne COC(=O)N1C[C@]2(CO)[C@@H]3CC=C(C(=O)Nc4ccccc4Br)[C@@H]2[C@@H]1[C@@H]3Br ZINC000102937943 KG Annotated Reactive COC(=O)N1C[C@@]2(CO)[C@@H]3CC=C(C(=O)Nc4ccccc4Br)[C@@H]2[C@@H]1[C@@H]3Br ZINC000102937947 KG Annotated Reactive COC(=O)N1C[C@@]2(CO)[C@H]3CC=C(C(=O)Nc4ccccc4Br)[C@@H]2[C@@H]1[C@@H]3Br ZINC000102937949 KG Annotated Reactive CCOC(=O)CC[C@H](C(=O)OCC)n1nnc2cc(Nc3c(C)[n+]([O-])c4ccc(Cl)cc4[n+]3[O-])ccc21 ZINC000102942468 KG Annotated Anodyne CCOC(=O)CC[C@H](C(=O)OCC)n1nc2ccc(Nc3c(C)[n+]([O-])c4cc(Cl)ccc4[n+]3[O-])cc2n1 ZINC000102956565 KG Annotated Anodyne CCOC(=O)CC[C@H](C(=O)OCC)n1nc2ccc(Nc3c(C)[n+]([O-])c4ccc(Cl)cc4[n+]3[O-])cc2n1 ZINC000102957615 KG Annotated Anodyne CCOC(=O)CC[C@H](C(=O)OCC)n1nnc2cc(Nc3c(C)[n+]([O-])c4cc(Cl)ccc4[n+]3[O-])ccc21 ZINC000102964536 KG Annotated Anodyne CCOC(=O)CC[C@H](C(=O)OCC)n1nnc2ccc(Nc3c(C)[n+]([O-])c4ccc(Cl)cc4[n+]3[O-])cc21 ZINC000102976538 KG Annotated Anodyne CC(C)(C)OC(=O)N1O[C@H]2CC[C@H]1C21CCN(c2ccc(N3C[C@H](COS(C)(=O)=O)OC3=O)cc2F)CC1 ZINC000102990382 KG Annotated Mild CC(C)(C)OC(=O)N1O[C@@H]2CC[C@@H]1C21CCN(c2ccc(N3C[C@H](COS(C)(=O)=O)OC3=O)cc2F)CC1 ZINC000102990385 KG Annotated Mild CC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cnc2c(=O)n3cc[nH]c3nc21)OCOC(=O)C(C)(C)C ZINC000103025495 KG Annotated Anodyne C/C=C1\CN2[C@H]3C[C@@H]1[C@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C(=O)c4ccc(OC)c(OC)c4)[C@H]32)[C@@H]1OC(C)=O ZINC000103034784 KG Annotated Anodyne CC(C)=CCc1c(O)cc(O)c2c1O[C@@]13C(=C[C@H]4C(=O)[C@@]1(CC=C(C)C)OC[C@@H]3[C@H]4CN1CCNCC1)C2=O ZINC000103085570 KG Annotated Mild COC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C ZINC000103086081 KG Annotated Mild CC(C)=CCc1c(O)cc2c(c1O)C(=O)C1=C[C@H]3C(=O)[C@@]4(CC=C(C)C)OC[C@H]([C@H]3CN3CCNCC3)[C@]14O2 ZINC000103086546 KG Annotated Mild CC(C)=CCc1c(O)cc(O)c2c1O[C@@]13C(=C[C@H]4C(=O)[C@@]1(CC=C(C)C)OC[C@@H]3[C@H]4COCCO)C2=O ZINC000103087103 KG Annotated Mild COC(=O)[C@@H]1C(c2ccc(OC)cc2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C ZINC000103088752 KG Annotated Mild COC(=O)[C@H]1C(c2ccc(OC)cc2)=NO[C@@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C ZINC000103089587 KG Annotated Mild CC(C)=CCc1c(O)cc2c(c1O)C(=O)C1=C[C@H]3C(=O)[C@@]4(CC=C(C)C)OC[C@H]([C@H]3COCCO)[C@]14O2 ZINC000103091883 KG Annotated Mild O=C(c1nnc[nH]1)N1[C@H]2CC[C@@H]1C[C@@H](c1nc3c(-c4ccc(-c5ncc[nH]5)nc4)cnn3c3[nH]ccc13)C2 ZINC000103092226 KG Annotated Anodyne COC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C ZINC000103093806 KG Annotated Mild CCOC(=O)C(=CNc1ccc2c(c1)C(Nc1cccc(Br)c1)=NS2(=O)=O)C(=O)OCC ZINC000103094625 KG Annotated Anodyne C=C1C(=O)[C@@]23C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@H]1[C@H]3OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000103100296 KG Annotated Mild C=C1C(=O)[C@@]23C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@H]1[C@H]3OC(=O)c1ccc(OC)cc1 ZINC000103102422 KG Annotated Mild C=C1C(=O)[C@@]23C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@H]1[C@H]3OC(=O)c1ccccc1 ZINC000103102743 KG Annotated Mild Cc1cc(C)c(-c2cc([C@H](C)O/N=C3\[C@@H]4CCn5c(=O)n(-c6ccccc6)c(=O)n5[C@H]4[C@H](O)[C@H]4O[C@H]34)on2)c(C)c1 ZINC000103108502 KG Annotated Mild C=C(CN1C[C@H]2C[C@](C(=O)OC)(c3cc4ccccc4[nH]3)[C@H]1[C@H](OC)[C@@H]2OC)S(=O)(=O)c1ccccc1 ZINC000103130864 KG Annotated Anodyne C=C(CN1C[C@H]2C[C@](C(=O)OC)(c3cc4ccccc4[nH]3)[C@H]1[C@H](OC)[C@H]2OC)S(=O)(=O)c1ccccc1 ZINC000103130865 KG Annotated Anodyne O=C(/C=C(\O)c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O)C(=O)N[C@@H]1CCC[C@H]1O ZINC000103145551 KG Annotated Mild O=C(/C=C(\O)c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O)C(=O)N[C@@H]1CCC[C@@H]1O ZINC000103146338 KG Annotated Mild O=C(/C=C(\O)c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O)C(=O)N[C@H]1CCC[C@@H]1O ZINC000103146340 KG Annotated Mild CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1n1cc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)nn1 ZINC000103154299 KG Annotated Mild CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1n1cc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)nn1 ZINC000103154302 KG Annotated Mild COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3o/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1 ZINC000103167326 KG Annotated Bother COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3o/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1 ZINC000103167330 KG Annotated Bother COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3o/c(=C\c4ccc(N(C)C)cc4)c(=O)n32)cc1 ZINC000103167332 KG Annotated Clean COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3o/c(=C\c4ccc(N(C)C)cc4)c(=O)n32)cc1 ZINC000103167335 KG Annotated Clean COc1ccc(/C=c2\oc3n(c2=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 ZINC000103168367 KG Annotated Bother COc1ccc(/C=c2\oc3n(c2=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 ZINC000103168370 KG Annotated Bother CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2c(o/c(=C\c3ccc(N(C)C)cc3)c2=O)=N1 ZINC000103168382 KG Annotated Clean CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c(o/c(=C\c3ccc(N(C)C)cc3)c2=O)=N1 ZINC000103168385 KG Annotated Clean Cc1nn(CC(=O)N/N=c2\sc(-c3ccc(Cl)cc3)cn2-c2ccccc2)c(=O)n1/N=C/c1ccncc1 ZINC000103168956 KG Annotated Reactive O=C1/C(=N\n2c(CCc3ccccc3)n[nH]c2=S)c2cc(Br)ccc2N1CN1CCOCC1 ZINC000103169293 KG Annotated Mild O=C(N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc(F)cc1)c1ccncc1 ZINC000103177747 KG Annotated Reactive O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cc3cc(Br)ccc3oc2=O)C(=O)N1 ZINC000103177837 KG Annotated Clean CC[C@@H](C)C(=O)O[C@H]1[C@H](OC(C)=O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000103178190 KG Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1[C@H](OC(C)=O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000103178193 KG Annotated Anodyne O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cc2cc(Br)ccc2oc1=O ZINC000103187288 KG Annotated Clean COc1ccc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(-n3nc(C)cc3C)c2C#N)cc1OC ZINC000103187579 KG Annotated Mild O=C1NC2(CCC(NS(=O)(=O)c3cccc(Br)c3)CC2)C(=O)N1CCOc1ccc(F)cc1 ZINC000103187792 KG Annotated Anodyne Cc1nn(CC(=O)N/N=c2\sc(-c3ccc(Cl)cc3)cn2-c2ccccc2)c(=O)n1CCCn1ccnc1 ZINC000103189678 KG Annotated Reactive Oc1on[n+](-c2ccc(Cc3ccc(-[n+]4noc(O)c4CN4CCCCC4)cc3)cc2)c1CN1CCCCC1 ZINC000103191100 KG Annotated Anodyne CCOC(=O)c1s/c(=N\CC/N=c2/sc(C(=O)OCC)c(N)n2-c2ccccc2)n(-c2ccccc2)c1N ZINC000103198341 KG Annotated Anodyne CN1C(=O)C(C2=NN(c3nc4ccccc4s3)[C@H](c3coc4ccccc4c3=O)C2)C(=O)N(C)C1=O ZINC000103202767 KG Annotated Anodyne CN1C(=O)C(C2=NN(c3nc4ccccc4s3)[C@@H](c3coc4ccccc4c3=O)C2)C(=O)N(C)C1=O ZINC000103202771 KG Annotated Anodyne COCCOC(=O)/C(C#N)=C(\N[C@@H](c1ccccc1)P(=O)(OCCOC)OCCOC)SC ZINC000103207726 KG Annotated Reactive COCCOC(=O)/C(C#N)=C(\N[C@H](c1ccccc1)P(=O)(OCCOC)OCCOC)SC ZINC000103207728 KG Annotated Reactive CCOCCOC(=O)/C(C#N)=C(\N[C@@H](c1ccccc1)P(=O)(OCCOC)OCCOC)SC ZINC000103207730 KG Annotated Reactive CCOCCOC(=O)/C(C#N)=C(\N[C@H](c1ccccc1)P(=O)(OCCOC)OCCOC)SC ZINC000103207731 KG Annotated Reactive Cc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)c1sc(Nc3ccc(S(N)(=O)=O)cc3)nc1O2 ZINC000103209418 KG Annotated Bother Cc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)c1sc(Nc3ccc(S(N)(=O)=O)cc3)nc1O2 ZINC000103209422 KG Annotated Bother COc1ccc([C@H]2c3sc(Nc4ccc(S(N)(=O)=O)cc4)nc3Oc3nc(C)[nH]c(=O)c32)cc1OC ZINC000103209518 KG Annotated Anodyne COc1ccc([C@@H]2c3sc(Nc4ccc(S(N)(=O)=O)cc4)nc3Oc3nc(C)[nH]c(=O)c32)cc1OC ZINC000103209521 KG Annotated Anodyne Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)[C@@H](Cl)[C@H]4c4cc([N+](=O)[O-])ccc4O)c[nH]c3c12 ZINC000103213204 KG Annotated Reactive Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)[C@@H](Cl)[C@@H]4c4cc([N+](=O)[O-])ccc4O)c[nH]c3c12 ZINC000103213207 KG Annotated Reactive Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)[C@H](Cl)[C@H]4c4cc([N+](=O)[O-])ccc4O)c[nH]c3c12 ZINC000103213210 KG Annotated Reactive Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)[C@H](Cl)[C@@H]4c4cc([N+](=O)[O-])ccc4O)c[nH]c3c12 ZINC000103213214 KG Annotated Reactive Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)[C@@H](Cl)[C@H]4c4cccc([N+](=O)[O-])c4O)c[nH]c3c12 ZINC000103213217 KG Annotated Reactive Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)[C@@H](Cl)[C@@H]4c4cccc([N+](=O)[O-])c4O)c[nH]c3c12 ZINC000103213221 KG Annotated Reactive Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)[C@H](Cl)[C@H]4c4cccc([N+](=O)[O-])c4O)c[nH]c3c12 ZINC000103213224 KG Annotated Reactive Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)[C@H](Cl)[C@@H]4c4cccc([N+](=O)[O-])c4O)c[nH]c3c12 ZINC000103213226 KG Annotated Reactive O=C(Nn1c(CNN2C(=O)[C@@H](Cl)[C@H]2c2ccccc2Cl)nc2ccccc2c1=O)c1ccncc1 ZINC000103213695 KG Annotated Reactive O=C(Nn1c(CNN2C(=O)[C@@H](Cl)[C@@H]2c2ccccc2Cl)nc2ccccc2c1=O)c1ccncc1 ZINC000103213697 KG Annotated Reactive O=C(Nn1c(CNN2C(=O)[C@H](Cl)[C@H]2c2ccccc2Cl)nc2ccccc2c1=O)c1ccncc1 ZINC000103213700 KG Annotated Reactive O=C(Nn1c(CNN2C(=O)[C@H](Cl)[C@@H]2c2ccccc2Cl)nc2ccccc2c1=O)c1ccncc1 ZINC000103213702 KG Annotated Reactive O=C(Nn1c(CNN2C(=O)[C@@H](Cl)[C@H]2c2ccc(Cl)cc2)nc2ccccc2c1=O)c1ccncc1 ZINC000103213708 KG Annotated Reactive O=C(Nn1c(CNN2C(=O)[C@@H](Cl)[C@@H]2c2ccc(Cl)cc2)nc2ccccc2c1=O)c1ccncc1 ZINC000103213709 KG Annotated Reactive O=C(Nn1c(CNN2C(=O)[C@H](Cl)[C@H]2c2ccc(Cl)cc2)nc2ccccc2c1=O)c1ccncc1 ZINC000103213711 KG Annotated Reactive O=C(Nn1c(CNN2C(=O)[C@H](Cl)[C@@H]2c2ccc(Cl)cc2)nc2ccccc2c1=O)c1ccncc1 ZINC000103213714 KG Annotated Reactive O=C(Nn1c(CNN2C(=O)[C@@H](Cl)[C@H]2c2ccc(Br)cc2)nc2ccccc2c1=O)c1ccncc1 ZINC000103213768 KG Annotated Reactive O=C(Nn1c(CNN2C(=O)[C@@H](Cl)[C@@H]2c2ccc(Br)cc2)nc2ccccc2c1=O)c1ccncc1 ZINC000103213770 KG Annotated Reactive O=C(Nn1c(CNN2C(=O)[C@H](Cl)[C@H]2c2ccc(Br)cc2)nc2ccccc2c1=O)c1ccncc1 ZINC000103213773 KG Annotated Reactive O=C(Nn1c(CNN2C(=O)[C@H](Cl)[C@@H]2c2ccc(Br)cc2)nc2ccccc2c1=O)c1ccncc1 ZINC000103213774 KG Annotated Reactive Cc1ccnc(N2CCN(Cn3nc(C(F)(F)F)n(/N=C/c4ccccc4[N+](=O)[O-])c3=S)CC2)n1 ZINC000103219278 KG Annotated Mild Cc1cc(C)nc(N2CCN(Cn3nc(C(F)(F)F)n(/N=C/c4ccccc4[N+](=O)[O-])c3=S)CC2)n1 ZINC000103219367 KG Annotated Mild COCCOC(=O)/C(C#N)=C(\N[C@@H](c1ccccc1F)P(=O)(OCCOC)OCCOC)SC ZINC000103222798 KG Annotated Reactive COCCOC(=O)/C(C#N)=C(\N[C@H](c1ccccc1F)P(=O)(OCCOC)OCCOC)SC ZINC000103222802 KG Annotated Reactive CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1Br)[C@H]1[C@@H](C[C@H]3C)C1(C)C ZINC000103224634 KG Annotated Anodyne CC[C@@H](C(=O)NS(C)(=O)=O)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=S ZINC000103229840 KG Annotated Anodyne CC[C@H](C(=O)NS(C)(=O)=O)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=S ZINC000103229842 KG Annotated Anodyne CC(=O)O[C@H]1C2=COC(C)=CC2=C(CC2=C3C=C(C)OC=C3[C@H](OC(C)=O)[C@@](C)(OC(C)=O)C2=O)C(=O)[C@]1(C)OC(C)=O ZINC000103237827 KG Annotated Mild COc1cc(-n2c(=O)n(-c3nc4ccc([N+](=O)[O-])cc4s3)c(=O)c3cccnc32)cc(OC)c1OC ZINC000103238109 KG Annotated Bother CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc2ccccc2c1 ZINC000103238500 KG Annotated Anodyne CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc2ccccc2c1 ZINC000103238501 KG Annotated Anodyne CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1cccc2ccccc12 ZINC000103238504 KG Annotated Anodyne CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1cccc2ccccc12 ZINC000103238506 KG Annotated Anodyne CC1(CCC(=O)NCCNC(=O)CCC2(C)OOC3(CCCCC3)OO2)OOC2(CCCCC2)OO1 ZINC000103239192 KG Annotated Reactive CCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOC[C@@H]1C ZINC000103240238 KG Annotated Anodyne Cn1nnnc1SCC(=O)N/N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1 ZINC000103241813 KG Annotated Reactive NCCOCCOCCOCCOc1ccc2c(CN3CCC(CO)CC3)cc3cc4c(cc3c2c1)OCO4 ZINC000103249609 KG Annotated Bother O[C@H]1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NC[C@H](O)CN7)cc6[nH]5)cc4)[nH]c3c2)NC1 ZINC000103251431 KG Annotated Anodyne Cn1c(=O)[nH]c(=O)c2cc(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5occc5c(F)cc43)c(F)cc21 ZINC000103252890 KG Annotated Anodyne CCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(C(N)=O)ccc3F)c2cc1F ZINC000103252915 KG Annotated Anodyne NC(=O)c1ccc(F)c(Cn2c(C(=O)NS(=O)(=O)C3CC3)c(-c3ccc[nH]c3=O)c3c4occc4c(F)cc32)c1 ZINC000103252920 KG Annotated Anodyne O=C(O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2c(=O)[nH]c(=O)[nH]c2cc1F ZINC000103252940 KG Annotated Anodyne CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(S(C)(=O)=O)ccc1F ZINC000103252947 KG Annotated Anodyne CCCCCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1 ZINC000103253189 KG Annotated Anodyne CCCCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1 ZINC000103253190 KG Annotated Anodyne CCC(CC)C(=O)Nc1cc(NC(=O)[C@H](C)NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O ZINC000103253669 KG Annotated Clean CCC(CC)C(=O)Nc1cc(NC(C)=O)c(NC(=O)CCc2ccc(O)c(O)c2)cc1OCC(=O)O ZINC000103253678 KG Annotated Clean CCCCCCCC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)n1 ZINC000103254989 KG Annotated Mild C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)CC[C@]34C)[C@@H]1CC[C@@H](n1cnc3c(N(CCO)CCO)nc(Cl)nc31)O2 ZINC000103260340 KG Annotated Anodyne CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]2(O)CNc1cccc2[nH]ccc12 ZINC000103262931 KG Annotated Anodyne CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]2(O)CNc1ccc2nn(CCN3CCCCC3)cc2c1 ZINC000103262953 KG Annotated Anodyne CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]2(O)CNc1ccc2ncccc2c1 ZINC000103262959 KG Annotated Anodyne CCNc1nnc(-c2nc(Cl)c(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)nc2N)o1 ZINC000103266194 KG Annotated Anodyne COc1cc(OC)c2c(-c3ccc(Br)cc3)c(C(=O)C(=O)NNC(=S)N(C)C)[nH]c2c1 ZINC000103266727 KG Annotated Reactive C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(COCCn3cnc4c(N)ncnc43)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000103266985 KG Annotated Mild COc1ccc(-c2cc(C(C)(C)C)c(OC)c3cc(N4CC[C@H](CNS(C)(=O)=O)C4)cnc23)c(=O)[nH]1 ZINC000103268733 KG Annotated Anodyne COc1c(C(F)(F)F)cc(-n2ccc(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12 ZINC000103268735 KG Annotated Anodyne COc1c(CC(F)(F)F)cc(-n2ccc(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12 ZINC000103268737 KG Annotated Anodyne COc1c(C2(C(F)F)CC2)cc(-n2ccc(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12 ZINC000103268740 KG Annotated Anodyne COc1cc(Cc2nnc(Nc3ccc(Cl)cc3)s2)c(S(=O)(=O)N2CCN(C)CC2)cc1OC ZINC000103273190 KG Annotated Anodyne C/C=C(\C)[C@H](CCN1CCC2(CC1)C[S@@](=O)c1ccccc12)CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000103274849 KG Annotated Anodyne C/C=C(\C)[C@H](CCN1CCC2(CC1)C[S@](=O)c1ccccc12)CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000103274852 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H](O)[C@@H](C)OCC/C(C)=C/C(=O)OC[C@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000103281228 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H](O)[C@@H](C)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000103281231 KG Annotated Anodyne CCOP(=O)(CCCn1cc(Cn2c(=O)n(C(=O)c3ccccc3)c(=O)c3ccccc32)nn1)OCC ZINC000103281609 KG Annotated Anodyne CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN([C@H](C(=O)OCCO)c2ccc(Cl)cc2)CN1C ZINC000103287028 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](C6=CCOC6=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000103287071 KG Annotated Anodyne N#Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccc(NC(=O)c2cn(CCO)c3c(cc(O)c4ncccc43)c2=O)cc1 ZINC000103288312 KG Annotated Mild CC(C)Cc1ccc([C@@H](C)c2n[nH]c(=S)n2-c2ccccc2CC(=O)NNC(=O)CO[N+](=O)[O-])cc1 ZINC000103288368 KG Annotated Reactive CC(C)Cc1ccc([C@H](C)c2n[nH]c(=S)n2-c2ccccc2CC(=O)NNC(=O)CO[N+](=O)[O-])cc1 ZINC000103288369 KG Annotated Reactive O=C(Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)c1cn(CCO)c2c(cc(O)c3ncccc32)c1=O ZINC000103289416 KG Annotated Bother COC(=O)N(OC)c1ccccc1Cn1c(C)nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c1=O ZINC000103289526 KG Annotated Anodyne C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nn(CCC(=O)Cc5cccc([N+](=O)[O-])c5)c(=S)n4N)cn1c23 ZINC000103289673 KG Annotated Bother C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nn(CCC(=O)Cc5cccc([N+](=O)[O-])c5)c(=S)n4N)cn1c23 ZINC000103289675 KG Annotated Bother CC[C@H](C)C(=O)O[C@H]1CC(=O)[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000103289727 KG Annotated Anodyne CC(=O)OC[C@]12[C@H](CCC[C@]13CO3)[C@@]1(C[C@@H](c3ccoc3)O[C@@H]1OC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000103290452 KG Annotated Anodyne O=C(Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1)c1cn(CCO)c2c(cc(O)c3ncccc32)c1=O ZINC000103290616 KG Annotated Bother COC(=O)COC(=O)[C@@H]1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@@H]([C@@H](O)C(=O)OC)C1(C)C ZINC000103292056 KG Annotated Anodyne COc1ccc(CN2C(=O)N(c3cccc(C#N)c3)C(=O)C[C@H]2[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)cc1 ZINC000103297137 KG Annotated Mild COc1ccc(CN2C(=O)N(c3cccc(C#N)c3)C(=O)C[C@@H]2[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)cc1 ZINC000103297139 KG Annotated Mild CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc(=O)oc4cc(N)ccc34)nn2)CC1 ZINC000103297615 KG Annotated Anodyne COC(=O)c1sc(I)cc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@H]1C ZINC000103298632 KG Annotated Anodyne COC(=O)c1sc(I)cc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@@H]1C ZINC000103298636 KG Annotated Anodyne CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(CO[C@@H]2CCC[C@@H]4C=CC=C[C@H]42)C(C(=O)O)=C3C1 ZINC000103524453 KG Annotated Anodyne in-vitro biogenic CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(CO[C@H]2CCC[C@H](NCCC(C)C)C2)C(C(=O)O)=C3C1 ZINC000103524470 KG Annotated Anodyne in-vitro biogenic CNC[C@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@H]3CCC4(CCCC4)CC(=O)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1 ZINC000103524574 KG Annotated Anodyne in-vitro biogenic CNC[C@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(COC2CCCCC2)C(C(=O)O)=C3C1 ZINC000103524643 KG Annotated Anodyne in-vitro biogenic CNC[C@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(COC2(C)CCCC2)C(C(=O)O)=C3C1 ZINC000103524687 KG Annotated Anodyne in-vitro biogenic CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H]([C@@H](Cc1ccccc1)C[C@H]2C)[C@@]31CN(C(=N)NC)C=C[C@@H]1CNC ZINC000103524716 KG Annotated Anodyne in-vitro biogenic CCOC[C@@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@H]2C)[C@@]31CN(C(=N)NC2CCCCC2)C=C[C@H]1CNC ZINC000103524736 KG Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(C[C@H](O)CC[C@@H]31)O[C@@H]2CCc1ccnc(N)c1 ZINC000103527830 KG Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1Cc1cccc2c1C=CN[C@@H]2N)C3 ZINC000103527943 KG Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1Cc1cccc2c1C=CN[C@@H]2N)C3 ZINC000103527948 KG Annotated Anodyne in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2OC)[C@H]2CCC[C@@](C)(O)[C@H]2O3)O1 ZINC000103528426 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2/CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1 ZINC000103528433 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1 ZINC000103528441 KG Annotated Reactive in-vitro biogenic CCCOc1c2c(c(CO)c3c1/C(=C1\CCC(=O)[C@H](c4ccc5c(c4)=C[CH+]N=5)C1)C(C=O)=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2 ZINC000103528462 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)CCCCO)C3 ZINC000103528520 KG Annotated Mild in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)CCCCO)O3)O1 ZINC000103528540 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 ZINC000103528552 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1 ZINC000103528583 KG Annotated Mild in-vitro biogenic CCOC(=O)C1=C/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(cc3c(c2OCCCO)C[C@@H](C(C)(C)O)O3)O1 ZINC000103528589 KG Annotated Mild in-vitro biogenic CCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 ZINC000103528654 KG Annotated Mild in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(Cc4c(CO)ccc5c4C=CN[C@H]5N)C3=C2)c1 ZINC000103532085 KG Annotated Anodyne in-vitro biogenic COOC#CC#CC#CC#CC#CC#CC#CC#CC#C[C@]12CCC[C@]3([C@@H](O)OC1)[C@@H]1[C@@H](CC[C@@H]23)[C@@H](C)c2ccoc2[C@@H]1O ZINC000103545242 KG Annotated Reactive in-vitro biogenic CCC[C@@H](C(=O)NCCc1ccc(O)cc1)[N+]1=C(O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000103552091 KG Annotated Mild C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H]1[C@@H](O)[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000103558281 KG Annotated Mild in-vitro biogenic CCCC[C@H](N)CCC[C@H](CC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)[C@@H]1CCNC(N)=N1)Cc1c[cH-]c(=O)nc1 ZINC000103563161 KG Annotated Anodyne in-vitro biogenic CCCCCCCC[C@H](CC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)[C@@H]1C[C@H](CO)NC(N)=N1)Cc1c[cH-]c(=O)nc1 ZINC000103563334 KG Annotated Mild in-vitro biogenic CCCC[C@H](O)CCC[C@H](CC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)[C@H]1CCNC(N)=N1)Cc1c[cH-]c(=O)nc1 ZINC000103563363 KG Annotated Anodyne in-vitro biogenic C[C@H](C=O)CCCCCC[C@H](CC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)CN=C(N)N)Cc1c[cH-]c(=O)nc1 ZINC000103563396 KG Annotated Mild in-vitro biogenic NC(N)=NC/C(=C\C(=O)O)[C@H](CC[C@H](CCCCCCCCCCO)Cc1c[cH-]c(=O)nc1)Nc1[cH-]ccn1 ZINC000103563472 KG Annotated Mild in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H]4[C@@H](OC#CC[C@H]5CC[C@]4(O)CC54CCCC4)[C@H](O)[C@H]3O)c2c1O ZINC000103569506 KG Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)/C=C\c2ccccc2)C[C@H](O)[C@]2(C)[C@@H]1[C@@H](O)[C@@H]1CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000103569606 KG Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)C[C@@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@@H](O)[C@]1(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000103569618 KG Annotated Mild in-vitro biogenic CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@@]12[C@H]4CCCC[C@H]4C#CC[C@@]4(c5ccoc5)OC(=O)[C@H]5O[C@]51[C@@]4(C)CC[C@@H]23 ZINC000103572309 KG Annotated Mild in-vitro biogenic C[C@H]1[C@H](O)CC[C@H]2C[C@H](CC[C@H]3C#CC[C@@H]4C[C@@](C)(CCN4)NC[C@](O)(CC(=O)O)CCCC3)C=CN21 ZINC000103572737 KG Annotated Mild in-vitro biogenic CCOCCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000103573610 KG Annotated Anodyne CCOCCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000103573616 KG Annotated Anodyne C[C@@]12CC[C@@H](O)[C@@]3(CO)[C@]14C(=CO[C@]3(CCC1=CC(=O)OC1)[C@@]1(C)C#CCCC(=O)O[C@@H]4C1)[C@@H]1C=C[C@@H]2C1 ZINC000103573623 KG Annotated Mild in-vitro biogenic CCN(CC)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cc(C)cc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000103574742 KG Annotated Anodyne C=C1[C@@H](OC(=O)/C=C\c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(O)CC(=O)C(C)=C([C@@H](O)[C@@H]2O)C1(C)C ZINC000103576770 KG Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)/C=C\c2ccccc2)C[C@@H](O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](O)[C@H]12)C3(C)C ZINC000103586411 KG Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)C[C@@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(O)CC(=O)C(C)=C([C@@H](O)[C@@H]2O)C1(C)C ZINC000103586431 KG Annotated Mild in-vitro biogenic O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@]21O3 ZINC000103696496 KG Annotated Anodyne O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@]21O3 ZINC000103696521 KG Annotated Anodyne COc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000103740548 KG Annotated Mild COc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000103740551 KG Annotated Mild COc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000103740554 KG Annotated Mild COc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000103740556 KG Annotated Mild O=c1nc(C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2n(Cc3cccc(F)c3)[nH]nc1-2 ZINC000103741013 KG Annotated Anodyne O=c1nc(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc2n(Cc3cccc(F)c3)[nH]nc1-2 ZINC000103741027 KG Annotated Anodyne O=c1nc(C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2n(Cc3ccccc3)[nH]nc1-2 ZINC000103743591 KG Annotated Anodyne CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12)C(C)C ZINC000103757134 KG Annotated Anodyne CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12)C(C)C ZINC000103757139 KG Annotated Anodyne CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12)C(C)C ZINC000103757145 KG Annotated Anodyne CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)/C(=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1)C[C@@H](O)[C@H]3O ZINC000103852489 KG Annotated Mild CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\O[C@@H](C)c4cc(-c5c(C)cc(C)cc5C)no4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000103852493 KG Annotated Mild C=C1[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=O)C(C)(C)/C=C\[C@@H](C)C(=O)[C@]2(OC(C)=O)C[C@@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000103884255 KG Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=O)C(C)(C)/C=C\[C@@H](C)C(=O)[C@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000103884262 KG Annotated Anodyne CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000103918645 KG Annotated Mild CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000103918650 KG Annotated Mild CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](Nc2[nH]cnc3ncnc2-3)O[C@@H]1C ZINC000103942482 KG Annotated Anodyne C=CCOc1cccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000104000915 KG Annotated Mild C=CCOc1cccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000104000919 KG Annotated Mild O=C1C=CC(=C2NN=C(SCC(=O)NNC(=O)c3ccc(Br)cc3)N2Cc2ccccc2)C=C1 ZINC000104008779 KG Annotated Reactive COc1ccc([C@H]2N[C@]3(CCCN(Cc4cccn4C)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 ZINC000104155072 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@H](OC(=O)NCC4CCCCC4)[C@@]3(O)C2)cc1 ZINC000104159398 KG Annotated Anodyne CCCCCCNC(=O)O[C@H]1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@]12O ZINC000104159411 KG Annotated Anodyne O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@]21O3 ZINC000104175645 KG Annotated Anodyne COC(=O)[C@@]1(CCSC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 ZINC000104182380 KG Annotated Anodyne O=c1nc(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2n(Cc3cccc(F)c3)[nH]nc1-2 ZINC000104209271 KG Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000104212149 KG Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000104212154 KG Annotated Anodyne COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)/C=N/CCNCCNCC/N=C\2 ZINC000104259890 KG Annotated Anodyne COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)/C=N/CCNCCNCC/N=C/2 ZINC000104259898 KG Annotated Anodyne O=c1nc2n(c(O)c1C(c1ccc(Br)cc1)c1c(O)n3c(nc1=O)SCCC3)CCCS2 ZINC000104326857 KG Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104330420 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104330427 KG Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104330433 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104330440 KG Annotated Anodyne CC(C)c1ccc(C[C@@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2CCCCN)cc1 ZINC000104330559 KG Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2CCCCN)cc1 ZINC000104330563 KG Annotated Anodyne CC(C)c1ccc(C[C@@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2CCCCN)cc1 ZINC000104330568 KG Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2CCCCN)cc1 ZINC000104330572 KG Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104330817 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104330820 KG Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104330825 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104330829 KG Annotated Mild CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104330860 KG Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104330866 KG Annotated Anodyne CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104330873 KG Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104330878 KG Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC ZINC000104331003 KG Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC ZINC000104331005 KG Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC ZINC000104331009 KG Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC ZINC000104331014 KG Annotated Mild C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000104332215 KG Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000104332219 KG Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000104332225 KG Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000104332229 KG Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104332389 KG Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104332395 KG Annotated Anodyne NCCCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104332399 KG Annotated Anodyne NCCCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000104332405 KG Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104332664 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104332669 KG Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104332674 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104332678 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104332824 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104332829 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104332833 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104332838 KG Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104336683 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104336688 KG Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104336692 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104336696 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCCCN)C(=O)N2 ZINC000104336825 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCCCN)C(=O)N2 ZINC000104336830 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCCCN)C(=O)N2 ZINC000104336836 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](CCCCN)C(=O)N2 ZINC000104336842 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](C)C(=O)N2 ZINC000104337061 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](C)C(=O)N2 ZINC000104337065 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](C)C(=O)N2 ZINC000104337069 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](C)C(=O)N2 ZINC000104337073 KG Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104337142 KG Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104337147 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104337152 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104337155 KG Annotated Mild COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104337178 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104337185 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104337189 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104337193 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104337197 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104337202 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000104337207 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000104337212 KG Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC ZINC000104337355 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC ZINC000104337360 KG Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC ZINC000104337363 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC ZINC000104337368 KG Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC ZINC000104337418 KG Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC ZINC000104337424 KG Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC ZINC000104337429 KG Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC ZINC000104337434 KG Annotated Mild CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104338311 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104338315 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104338320 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104338324 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104338444 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104338448 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104338450 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104338455 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](CCCCN)C(=O)N2 ZINC000104338576 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](CCCCN)C(=O)N2 ZINC000104338580 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](CCCCN)C(=O)N2 ZINC000104338585 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](CCCCN)C(=O)N2 ZINC000104338591 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C ZINC000104338645 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CC(C)C ZINC000104338649 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CC(C)C ZINC000104338654 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CC(C)C ZINC000104338657 KG Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104338862 KG Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104338866 KG Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104338870 KG Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104338874 KG Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104338879 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104338881 KG Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104338884 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104338889 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2 ZINC000104338953 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2 ZINC000104338957 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2 ZINC000104338960 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2 ZINC000104338964 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC ZINC000104338968 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC ZINC000104338971 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC ZINC000104338974 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC ZINC000104338980 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2 ZINC000104339047 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2 ZINC000104339050 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2 ZINC000104339054 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCSC)C(=O)N2 ZINC000104339058 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104339989 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104339992 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104339997 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104340001 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000104340071 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104340076 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000104340080 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104340086 KG Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000104340283 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000104340288 KG Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000104340296 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000104340302 KG Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000104340330 KG Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000104340336 KG Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C ZINC000104340341 KG Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C ZINC000104340347 KG Annotated Mild CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104341328 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000104341331 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104341333 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000104341338 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104341454 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000104341459 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104341463 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104341468 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000104341675 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000104341679 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000104341684 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000104341688 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000104341749 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000104341754 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000104341759 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000104341763 KG Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104343314 KG Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104343320 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104343327 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104343333 KG Annotated Mild Cc1cccc2c1NC(=O)[C@H](CSCc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O ZINC000104343435 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CSCc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O ZINC000104343440 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104344768 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104344773 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104344779 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104344783 KG Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104345168 KG Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104345172 KG Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104345175 KG Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104345179 KG Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104349609 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104349613 KG Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104349619 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104349623 KG Annotated Mild NCCCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000104349887 KG Annotated Anodyne NCCCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000104349891 KG Annotated Anodyne NCCCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000104349895 KG Annotated Anodyne NCCCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000104349900 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000104350458 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000104350461 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000104350467 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000104350477 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104350484 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104350489 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104350496 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104350501 KG Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104351833 KG Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104351838 KG Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104351842 KG Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104351847 KG Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104351898 KG Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104351902 KG Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104351905 KG Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104351909 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104356623 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104356630 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104356635 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104356641 KG Annotated Anodyne CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104356647 KG Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104356651 KG Annotated Anodyne CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104356655 KG Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104356660 KG Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN ZINC000104356837 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN ZINC000104356842 KG Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN ZINC000104356849 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCCCN ZINC000104356850 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104357415 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104357422 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104357427 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104357433 KG Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104358652 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104358657 KG Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104358664 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104358669 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]([C@H]1CC=CCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104358675 KG Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@@H]1Cc1ccc(O)cc1 ZINC000104358681 KG Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccc(O)cc1 ZINC000104358686 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104358717 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104358723 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104358729 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104358733 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104363422 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104363426 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104363428 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104363430 KG Annotated Anodyne CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104363434 KG Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104363438 KG Annotated Anodyne CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104363444 KG Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104363447 KG Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000104363604 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000104363610 KG Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000104363614 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000104363619 KG Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000104363666 KG Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000104363669 KG Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN ZINC000104363674 KG Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN ZINC000104363678 KG Annotated Mild CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104364122 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104364126 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104364131 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104364135 KG Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104365163 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104365168 KG Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104365170 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104365174 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]([C@H]1CC=CCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104365180 KG Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccc(O)cc1 ZINC000104365185 KG Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@@H]1Cc1ccc(O)cc1 ZINC000104365189 KG Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccc(O)cc1 ZINC000104365191 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104365217 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104365222 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104365227 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104365231 KG Annotated Anodyne C[C@@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN)c1ccccc1 ZINC000104365440 KG Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN)c1ccccc1 ZINC000104365445 KG Annotated Anodyne C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN)c1ccccc1 ZINC000104365450 KG Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN)c1ccccc1 ZINC000104365453 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104369605 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104369609 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104369611 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104369613 KG Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000104369811 KG Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000104369815 KG Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN ZINC000104369820 KG Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN ZINC000104369823 KG Annotated Mild CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3[C@@H](O)[C@@]4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@]4([C@@H]12)[C@@H]35 ZINC000104369868 KG Annotated Anodyne in-man CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3[C@@H](O)[C@@]4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@@]4([C@@H]12)[C@@H]35 ZINC000104369871 KG Annotated Anodyne in-man CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104370094 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104370097 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104370100 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000104370103 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104370973 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104370976 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104370978 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000104370981 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104370989 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104370993 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104370995 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104370998 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104371017 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000104371021 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104371024 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000104371028 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104371136 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000104371138 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104371141 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000104371144 KG Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2CCSC)cc1 ZINC000104371439 KG Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2CCSC)cc1 ZINC000104371442 KG Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2CCSC)cc1 ZINC000104371444 KG Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2CCSC)cc1 ZINC000104371446 KG Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000104372296 KG Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104372300 KG Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000104372303 KG Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000104372307 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104373344 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000104373346 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000104373349 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000104373352 KG Annotated Anodyne CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000104374478 KG Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000104374481 KG Annotated Mild CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000104374485 KG Annotated Mild CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000104374491 KG Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104374640 KG Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104374643 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104374646 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104374649 KG Annotated Mild CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104375786 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000104375790 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104375792 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000104375795 KG Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104376194 KG Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000104376197 KG Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104376201 KG Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000104376204 KG Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000104379942 KG Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000104379948 KG Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000104379954 KG Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000104379958 KG Annotated Anodyne C=CCCCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O ZINC000104379988 KG Annotated Mild C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O ZINC000104379992 KG Annotated Mild CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000104380149 KG Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C ZINC000104380154 KG Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000104380157 KG Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C ZINC000104380164 KG Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O ZINC000104383049 KG Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O ZINC000104383055 KG Annotated Anodyne O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)c(Cl)c2)/C1=C(/O)c1ccc2c(c1)OCO2 ZINC000104387606 KG Annotated Mild O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)c(Cl)c2)/C1=C(/O)c1ccc2c(c1)OCO2 ZINC000104387611 KG Annotated Mild CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104390203 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104390207 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104390209 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104390212 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104390217 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104390220 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104390223 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104390225 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104392536 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104392539 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104392543 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104392545 KG Annotated Anodyne O=c1nc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2n(Cc3ccc(OC(F)(F)F)cc3)[nH]nc1-2 ZINC000104392705 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104395319 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104395323 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104395327 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000104395329 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000104399734 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000104399737 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000104399742 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000104399746 KG Annotated Anodyne C/N=C(\S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104400245 KG Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104400248 KG Annotated Mild CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104429121 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104429126 KG Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104429218 KG Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104429224 KG Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104448026 KG Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104448031 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450660 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450663 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450667 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104450671 KG Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104450680 KG Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000104450683 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000104450905 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000104450908 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000104450910 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000104450913 KG Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000104451457 KG Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000104451460 KG Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104452560 KG Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104452566 KG Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104452570 KG Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104452572 KG Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104452670 KG Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104452674 KG Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104452678 KG Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104452682 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000104453260 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000104453263 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000104453267 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000104453269 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000104453404 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000104453406 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000104453410 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000104453413 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454760 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454764 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454767 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000104454769 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000104455070 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000104455074 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000104455076 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000104455081 KG Annotated Anodyne C/N=C(\S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104455892 KG Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000104455898 KG Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000104455903 KG Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104455944 KG Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104455948 KG Annotated Mild C/N=C(\S)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104455951 KG Annotated Mild C/N=C(\S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000104455955 KG Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104455961 KG Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104455967 KG Annotated Mild C/N=C(\S)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104455972 KG Annotated Mild C/N=C(\S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000104455976 KG Annotated Mild CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000104457363 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000104457366 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000104457370 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000104457376 KG Annotated Anodyne C/N=C(\S)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104457837 KG Annotated Mild C/N=C(\S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000104457841 KG Annotated Mild CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104459122 KG Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104459125 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000104459224 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCc1ccccc1F)C(C)=O)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000104459229 KG Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c(OC)c1 ZINC000104480751 KG Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c(OC)c1 ZINC000104480754 KG Annotated Anodyne COc1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c(OC)c1 ZINC000104480760 KG Annotated Anodyne COc1ccc(CNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c(OC)c1 ZINC000104480765 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000104484301 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000104484305 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000104484310 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000104484313 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC ZINC000104492626 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC ZINC000104492633 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC ZINC000104492640 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC ZINC000104492645 KG Annotated Anodyne CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)C(=O)c1ccccc1 ZINC000104503788 KG Annotated Anodyne CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)C(=O)c1ccccc1 ZINC000104503792 KG Annotated Anodyne CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)C(=O)c1ccccc1 ZINC000104503795 KG Annotated Anodyne CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)C(=O)c1ccccc1 ZINC000104503798 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000104516802 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000104516807 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000104516809 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000104516813 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104530837 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104530843 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104530848 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000104530854 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000104534780 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000104534787 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000104534793 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000104534799 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000104539802 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000104539807 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000104539813 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000104539819 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104540773 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104540781 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104540786 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000104540794 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000104548305 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000104548313 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000104548319 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CCNC(=O)OCc2ccccc2)C1 ZINC000104548327 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000104551179 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000104551187 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000104551194 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000104551200 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000104574453 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000104574458 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000104574463 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000104574467 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NCCO)c(OC)c1OC ZINC000104590576 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)NCCO)c(OC)c1OC ZINC000104590579 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NCCO)c(OC)c1OC ZINC000104590582 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)NCCO)c(OC)c1OC ZINC000104590587 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1)OCC ZINC000104598885 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1)OCC ZINC000104598891 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1)OCC ZINC000104598896 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1)OCC ZINC000104598902 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104607208 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104607214 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104607220 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104607227 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104607710 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104607714 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104607719 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104607725 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104609894 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104609898 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104609907 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000104609909 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104610232 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104610237 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104610244 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104610247 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104615059 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104615064 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104615069 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3cc(OC)c(OC)c(OC)c3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104615073 KG Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CNC(=O)OCc1ccccc1 ZINC000104615115 KG Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CNC(=O)OCc1ccccc1 ZINC000104615119 KG Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CNC(=O)OCc1ccccc1 ZINC000104615123 KG Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CNC(=O)OCc1ccccc1 ZINC000104615126 KG Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104619670 KG Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104619674 KG Annotated Anodyne CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104619679 KG Annotated Anodyne CCCCOCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104619684 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104621243 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104621247 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104621251 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104621256 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104621341 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104621345 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104621348 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3cccc(OC)c3OC)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 ZINC000104621352 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000104621474 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000104621479 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000104621483 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000104621487 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000104623828 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000104623835 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000104623842 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000104623845 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000104626702 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000104626705 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000104626708 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000104626712 KG Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@H](OCc3cccc(OC)c3)CN2C(=O)c2cnccn2)ccc1OC ZINC000104630049 KG Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@H](OCc3cccc(OC)c3)CN2C(=O)c2cnccn2)ccc1OC ZINC000104630053 KG Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@@H](OCc3cccc(OC)c3)CN2C(=O)c2cnccn2)ccc1OC ZINC000104630057 KG Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@@H](OCc3cccc(OC)c3)CN2C(=O)c2cnccn2)ccc1OC ZINC000104630061 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630416 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630421 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630425 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000104630429 KG Annotated Anodyne CSCCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104638838 KG Annotated Anodyne CSCCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104638845 KG Annotated Anodyne CSCCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104638850 KG Annotated Anodyne CSCCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 ZINC000104638855 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@@H](C)O)OCC ZINC000104644820 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@@H](C)O)OCC ZINC000104644824 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCCSC)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104645792 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCCCSC)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104645796 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104645800 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000104645804 KG Annotated Anodyne O=C(NC1CCCCC1)[C@H]1N(CCCN2CCOCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@]12O3 ZINC000104761807 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC(C)CC3)C(=O)[C@H]24)c1 ZINC000104762436 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC(C)CC3)C(=O)[C@H]24)c1 ZINC000104762440 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1 ZINC000104764135 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1 ZINC000104764139 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1 ZINC000104764141 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1 ZINC000104764144 KG Annotated Anodyne COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1C[C@](C)(O)[C@@H]6C(C)=O)c23)c54 ZINC000104784453 KG Annotated Bother CCOc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000104934330 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000104934334 KG Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H]1CCCN(C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1 ZINC000104935547 KG Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1 ZINC000104935551 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H](C(=O)N3CCNCC3)C2)cs1 ZINC000104936153 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H](C(=O)N3CCNCC3)C2)cs1 ZINC000104936156 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)OCCOCCN3CCNCC3)cc2)cs1 ZINC000104937759 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C(=O)N2CCNCC2)C(C)C)cs1 ZINC000104939091 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C(=O)N2CCNCC2)C(C)C)cs1 ZINC000104939097 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C(=O)OCCOCCN2CCNCC2)C(C)C)cs1 ZINC000104939140 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C(=O)OCCOCCN2CCNCC2)C(C)C)cs1 ZINC000104939145 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000104940326 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000104940333 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000104940337 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000104940342 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)N2CCCNCC2)cs1 ZINC000104941198 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)N2CCCNCC2)cs1 ZINC000104941204 KG Annotated Anodyne C[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000104941316 KG Annotated Anodyne C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000104941322 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)OCCOCCN(C)C)cs1 ZINC000104941980 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)OCCOCCN(C)C)cs1 ZINC000104941986 KG Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCc3ccccc3N)co2)cc1 ZINC000104942477 KG Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCc3ccccc3N)co2)cc1 ZINC000104942480 KG Annotated Mild CCCCOCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 ZINC000104942498 KG Annotated Mild CCCCOCCCNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 ZINC000104942502 KG Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCc3ccco3)co2)cc1 ZINC000104942507 KG Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCc3ccco3)co2)cc1 ZINC000104942512 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)NCc2ccco2)cc1 ZINC000104942581 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)NCc2ccco2)cc1 ZINC000104942585 KG Annotated Mild CCc1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCCC2=CCCCC2)cs1 ZINC000104942654 KG Annotated Mild CCc1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCCC2=CCCCC2)cs1 ZINC000104942659 KG Annotated Mild CCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 ZINC000104942782 KG Annotated Mild CCCCNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 ZINC000104942785 KG Annotated Mild CCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccccc2C)n1 ZINC000104942824 KG Annotated Mild CCCCNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccccc2C)n1 ZINC000104942825 KG Annotated Mild CCCCN(CCCC)CCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(CC)n1 ZINC000104942866 KG Annotated Mild CCCCN(CCCC)CCNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(CC)n1 ZINC000104942868 KG Annotated Mild CCC#CCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2)n1 ZINC000104942954 KG Annotated Mild CCC#CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2)n1 ZINC000104942957 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2csc(-c3ccccc3)n2)C(=O)OCC(C)(C)N(C)C)cc1 ZINC000104942968 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2csc(-c3ccccc3)n2)C(=O)OCC(C)(C)N(C)C)cc1 ZINC000104942971 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccccc3)n2)C(=O)OCCc2ccccn2)cc1 ZINC000104943010 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3ccccc3)n2)C(=O)OCCc2ccccn2)cc1 ZINC000104943012 KG Annotated Mild CCC#CCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 ZINC000104943041 KG Annotated Mild CCC#CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 ZINC000104943046 KG Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCC(C)(C)N(C)C)co2)cc1 ZINC000104943058 KG Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCC(C)(C)N(C)C)co2)cc1 ZINC000104943065 KG Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCCCN(C)C)co2)cc1 ZINC000104943070 KG Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCCCN(C)C)co2)cc1 ZINC000104943075 KG Annotated Mild CCCCOC(=O)COC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 ZINC000104943080 KG Annotated Mild CCCCOC(=O)COC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 ZINC000104943085 KG Annotated Mild CCCCOCCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 ZINC000104943108 KG Annotated Mild CCCCOCCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 ZINC000104943112 KG Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCc3ccccn3)co2)cc1 ZINC000104943116 KG Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCc3ccccn3)co2)cc1 ZINC000104943121 KG Annotated Mild CCC#CCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccccc2C)n1 ZINC000104943138 KG Annotated Mild CCC#CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccccc2C)n1 ZINC000104943142 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)OCC(C)(C)N(C)C)cc1 ZINC000104943154 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)OCC(C)(C)N(C)C)cc1 ZINC000104943158 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)OCCCCN(C)C)cc1 ZINC000104943164 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)OCCCCN(C)C)cc1 ZINC000104943167 KG Annotated Mild CCCCOC(=O)COC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccccc2C)n1 ZINC000104943174 KG Annotated Mild CCCCOC(=O)COC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccccc2C)n1 ZINC000104943178 KG Annotated Mild CCCCOCCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccccc2C)n1 ZINC000104943194 KG Annotated Mild CCCCOCCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccccc2C)n1 ZINC000104943197 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)OCCc2ccccn2)cc1 ZINC000104943200 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)OCCc2ccccn2)cc1 ZINC000104943201 KG Annotated Mild COc1cccc(CNC(=O)[C@H](CSCNC(C)=O)NC(=O)c2csc(-c3ccccc3)n2)c1OC ZINC000104943325 KG Annotated Anodyne COc1cccc(CNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c2csc(-c3ccccc3)n2)c1OC ZINC000104943327 KG Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H]3CCCCNC3=O)co2)cc1 ZINC000104943395 KG Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)N[C@@H]3CCCCNC3=O)co2)cc1 ZINC000104943398 KG Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@H]3CCCCNC3=O)co2)cc1 ZINC000104943401 KG Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)N[C@H]3CCCCNC3=O)co2)cc1 ZINC000104943405 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)O)cs1 ZINC000104943604 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)O)cs1 ZINC000104943609 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CO)CSCNC(C)=O)cs1 ZINC000104943615 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CO)CSCNC(C)=O)cs1 ZINC000104943620 KG Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000104943667 KG Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000104943671 KG Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[C@H]1CCCCNC1=O ZINC000104943675 KG Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[C@H]1CCCCNC1=O ZINC000104943678 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc2cccc(OC)c2OC)cs1 ZINC000104943720 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc2cccc(OC)c2OC)cs1 ZINC000104943727 KG Annotated Anodyne CCCCOCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2OCC)n1 ZINC000104943733 KG Annotated Anodyne CCCCOCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2OCC)n1 ZINC000104943738 KG Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCCNCC1 ZINC000104944361 KG Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCCNCC1 ZINC000104944366 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCN(C)C)cs1 ZINC000104944804 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCN(C)C)cs1 ZINC000104944806 KG Annotated Anodyne COC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000104944809 KG Annotated Anodyne COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 ZINC000104944812 KG Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCOCCN(C)C ZINC000104944817 KG Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCOCCN(C)C ZINC000104944819 KG Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCN(C)C ZINC000104944833 KG Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCN(C)C ZINC000104944837 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCc2ccccn2)cs1 ZINC000104944972 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCc2ccccn2)cs1 ZINC000104944976 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000104945325 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000104945330 KG Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)OCCOCCN3CCNCC3)co2)cc1 ZINC000104945578 KG Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)OCCOCCN3CCNCC3)co2)cc1 ZINC000104945581 KG Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OCCOCCN2CCNCC2)co1 ZINC000104945637 KG Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OCCOCCN2CCNCC2)co1 ZINC000104945639 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCC(=O)OCCOCCN(C)C)cs1 ZINC000104947026 KG Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OCCOCCN3CCNCC3)co2)cc1 ZINC000104948860 KG Annotated Anodyne CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCCOCCN3CCNCC3)co2)cc1 ZINC000104948865 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@@H]2C(=O)OCCOCCN2CCNCC2)cs1 ZINC000104949157 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H]2C(=O)OCCOCCN2CCNCC2)cs1 ZINC000104949162 KG Annotated Anodyne O=C(OCCOCCN1CCNCC1)[C@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104949231 KG Annotated Anodyne O=C(OCCOCCN1CCNCC1)[C@@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000104949235 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000104949953 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000104949956 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)N2CCCNCC2)cs1 ZINC000104950224 KG Annotated Anodyne CN1CCN(CCCNC(=O)CN(C)C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1 ZINC000104950254 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)OCCOCCN(C)C)cs1 ZINC000104950433 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000104950841 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000104950843 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000104950846 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000104950848 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)OCCOCCN2CCNCC2)cs1 ZINC000104952052 KG Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2ccc3ccccc3c2)n1 ZINC000104953509 KG Annotated Anodyne O=C(N[C@H](Cc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2ccc3ccccc3c2)n1 ZINC000104953513 KG Annotated Anodyne CCCCOCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2cccs2)n1 ZINC000104958951 KG Annotated Mild CCCCOCCCNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2cccs2)n1 ZINC000104958954 KG Annotated Mild CCC#CCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104959052 KG Annotated Mild CCC#CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104959057 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)OCCN(C)C)cc1 ZINC000104959108 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)OCCN(C)C)cc1 ZINC000104959112 KG Annotated Mild COC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000104959115 KG Annotated Mild COC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000104959119 KG Annotated Mild CCCCOCCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2cccs2)n1 ZINC000104959193 KG Annotated Mild CCCCOCCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2cccs2)n1 ZINC000104959197 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)OCCc2ccccn2)cc1 ZINC000104959201 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)OCCc2ccccn2)cc1 ZINC000104959204 KG Annotated Mild CCC#CCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104959217 KG Annotated Mild CCC#CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104959223 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2coc(-c3ccc4ccccc4c3)n2)C(=O)OCCN(C)C)cc1 ZINC000104959244 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2coc(-c3ccc4ccccc4c3)n2)C(=O)OCCN(C)C)cc1 ZINC000104959247 KG Annotated Mild COC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000104959250 KG Annotated Mild COC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000104959255 KG Annotated Mild CCC#CCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(Nc2ccccc2)n1 ZINC000104959257 KG Annotated Mild CCC#CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(Nc2ccccc2)n1 ZINC000104959261 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2csc(Nc3ccccc3)n2)C(=O)OCC(C)(C)N(C)C)cc1 ZINC000104959273 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2csc(Nc3ccccc3)n2)C(=O)OCC(C)(C)N(C)C)cc1 ZINC000104959277 KG Annotated Mild CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000104959418 KG Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 ZINC000104959422 KG Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc3cccc(OC)c3OC)cs2)c1 ZINC000104959513 KG Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc3cccc(OC)c3OC)cs2)c1 ZINC000104959515 KG Annotated Anodyne CCCCOCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000104959517 KG Annotated Anodyne CCCCOCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000104959520 KG Annotated Anodyne COc1cccc(CNC(=O)[C@H](CSCNC(C)=O)NC(=O)c2csc(Nc3ccccc3)n2)c1OC ZINC000104959738 KG Annotated Anodyne COc1cccc(CNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c2csc(Nc3ccccc3)n2)c1OC ZINC000104959741 KG Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104959864 KG Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104959869 KG Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000104960180 KG Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000104960185 KG Annotated Bother CCCCOCCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000104960636 KG Annotated Anodyne CCCCOCCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000104960639 KG Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000104961129 KG Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000104961133 KG Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000104961434 KG Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 ZINC000104961438 KG Annotated Anodyne O=C(N[C@@H](CSCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104961611 KG Annotated Bother O=C(N[C@H](CSCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104961613 KG Annotated Bother O=C(N[C@@H](CSCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104961911 KG Annotated Bother O=C(N[C@H](CSCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104961914 KG Annotated Bother CN(C)CCOCCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104962163 KG Annotated Anodyne CN(C)CCOCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104962166 KG Annotated Anodyne O=C(NCCCC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCOCCN1CCNCC1)OCc1ccccc1 ZINC000104964374 KG Annotated Anodyne O=C(NCCCC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCOCCN1CCNCC1)OCc1ccccc1 ZINC000104964377 KG Annotated Anodyne CN(C)CCOCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104968353 KG Annotated Bother CN(C)CCOCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104968357 KG Annotated Bother CN(C)CCOCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104968616 KG Annotated Bother CN(C)CCOCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104968618 KG Annotated Bother COc1cc2nc(N(C)CCN(C)C(=O)c3cc(F)ccc3C)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105110601 KG Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)c3cc(F)ccc3C)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105110607 KG Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)c3cnccn3)nc(NCCc3cccc(OC)c3OC)c2cc1OC ZINC000105111217 KG Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)CSC(=S)c3ccccc3)nc(NC[C@H](C)O)c2cc1OC ZINC000105112007 KG Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)CSC(=S)c3ccccc3)nc(NC[C@@H](C)O)c2cc1OC ZINC000105112011 KG Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)CCOc3ccc(F)cc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105112266 KG Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)CCOc3ccc(F)cc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105112271 KG Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)CCc3ccc(F)cc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105113079 KG Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)CCc3ccc(F)cc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105113084 KG Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)c3cccc(C)c3[N+](=O)[O-])nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105113325 KG Annotated Bother COc1cc2nc(N(C)CCN(C)C(=O)c3cccc(C)c3[N+](=O)[O-])nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105113329 KG Annotated Bother COc1cc2nc(N(C)CCN(C)C(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NC[C@H](C)O)c2cc1OC ZINC000105113457 KG Annotated Bother COc1cc2nc(N(C)CCN(C)C(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NC[C@@H](C)O)c2cc1OC ZINC000105113464 KG Annotated Bother COCCOCCOCC(=O)NCCCCNc1nc(NCCc2cccc(OC)c2OC)c2cc(OC)c(OC)cc2n1 ZINC000105116961 KG Annotated Anodyne COCCOCCOCC(=O)NCCCCNc1nc(NCc2cccs2)c2cc(OC)c(OC)cc2n1 ZINC000105116976 KG Annotated Anodyne COCCOCCOCC(=O)NCCCCNc1nc(NCCc2ccc(OC)cc2)c2cc(OC)c(OC)cc2n1 ZINC000105117549 KG Annotated Anodyne COc1cc2nc(NCCCNC(=O)CCc3ccc(F)cc3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105122089 KG Annotated Anodyne COc1cc2nc(NCCCNC(=O)CCc3ccc(F)cc3)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105122094 KG Annotated Anodyne COc1cc2nc(NCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000105122342 KG Annotated Bother COc1cc2nc(NCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000105122346 KG Annotated Bother COCCOCCOCC(=O)NCC(C)(C)CNc1nc(NCc2ccco2)c2cc(OC)c(OC)cc2n1 ZINC000105137067 KG Annotated Anodyne COc1ccc(OC)c(CC(=O)NCC(C)(C)CNc2nc(NC[C@H](C)O)c3cc(OC)c(OC)cc3n2)c1 ZINC000105137449 KG Annotated Anodyne COc1ccc(OC)c(CC(=O)NCC(C)(C)CNc2nc(NC[C@@H](C)O)c3cc(OC)c(OC)cc3n2)c1 ZINC000105137453 KG Annotated Anodyne COCCOCCOCC(=O)NCC(C)(C)CNc1nc(NCCCOC(C)C)c2cc(OC)c(OC)cc2n1 ZINC000105137530 KG Annotated Anodyne CCN(CC)CCCNc1nc(NCC(C)(C)CNC(=O)COCCOCCOC)nc2cc(OC)c(OC)cc12 ZINC000105137556 KG Annotated Anodyne COc1ccc(CCN(C)c2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC ZINC000105164054 KG Annotated Bother COc1ccc(CCN(C)c2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1OC ZINC000105171559 KG Annotated Anodyne COc1ccc(CCN(C)c2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC ZINC000105176840 KG Annotated Bother NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)nc(Nc1ccc(I)cc1)n2CCCN1CCOCC1 ZINC000105222625 KG Annotated Anodyne COc1ccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@@H]3CCCO3)C2)cc1OC ZINC000105228111 KG Annotated Anodyne COc1ccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@H]3CCCO3)C2)cc1OC ZINC000105228114 KG Annotated Anodyne COc1ccccc1C(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NC[C@@H]2CCCO2)C1 ZINC000105228117 KG Annotated Anodyne COc1ccccc1C(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1 ZINC000105228120 KG Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(OC)c(OC)c1)CC3 ZINC000105228161 KG Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(OC)c(OC)c1)CC3 ZINC000105228164 KG Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)Cc1cccs1)CC3)NC[C@@H]1CCCO1 ZINC000105228311 KG Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)Cc1cccs1)CC3)NC[C@H]1CCCO1 ZINC000105228315 KG Annotated Anodyne COc1cc(OC)cc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@@H]3CCCO3)C2)c1 ZINC000105228325 KG Annotated Anodyne COc1cc(OC)cc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@H]3CCCO3)C2)c1 ZINC000105228329 KG Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)COCc1ccccc1)CC3)NC[C@@H]1CCCO1 ZINC000105228361 KG Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)COCc1ccccc1)CC3)NC[C@H]1CCCO1 ZINC000105228366 KG Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccccc1F)CC3)NC[C@@H]1CCCO1 ZINC000105228375 KG Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccccc1F)CC3)NC[C@H]1CCCO1 ZINC000105228380 KG Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1cc(OC)cc(OC)c1)CC3 ZINC000105228429 KG Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1cc(OC)cc(OC)c1)CC3 ZINC000105228433 KG Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)c1ccccc1C(F)(F)F)C3 ZINC000105228480 KG Annotated Anodyne O=C(Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1ccccc1C(F)(F)F)CC3)N1CCOCC1 ZINC000105228635 KG Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)c1ccccc1C(F)(F)F)C3 ZINC000105228663 KG Annotated Anodyne N#Cc1ccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@@H]3CCCO3)C2)cc1 ZINC000105228733 KG Annotated Mild N#Cc1ccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@H]3CCCO3)C2)cc1 ZINC000105228736 KG Annotated Mild N#Cc1cccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@@H]3CCCO3)C2)c1 ZINC000105228748 KG Annotated Mild N#Cc1cccc(C(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@H]3CCCO3)C2)c1 ZINC000105228752 KG Annotated Mild COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)c1ccc2ccccc2c1)C3 ZINC000105228886 KG Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)c1ccc2ccccc2c1)C3 ZINC000105229045 KG Annotated Anodyne COc1cccc(CC(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@@H]3CCCO3)C2)c1 ZINC000105229055 KG Annotated Anodyne COc1cccc(CC(=O)N2CCc3c(c(O)nc4c3c(-c3ccccc3)nn4CC(=O)NC[C@H]3CCCO3)C2)c1 ZINC000105229061 KG Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1cccc(F)c1)CC3)NC[C@@H]1CCCO1 ZINC000105229089 KG Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1cccc(F)c1)CC3)NC[C@H]1CCCO1 ZINC000105229092 KG Annotated Anodyne O=C(Cn1nc(C2CCC2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC3)N1CCOCC1 ZINC000105229369 KG Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(F)cc1)CC3)NC[C@@H]1CCCO1 ZINC000105229492 KG Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(O)nc21)CN(C(=O)c1ccc(F)cc1)CC3)NC[C@H]1CCCO1 ZINC000105229498 KG Annotated Anodyne CCOC(=O)CCCC(=O)N1CCc2c(c(O)nc3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 ZINC000105229864 KG Annotated Anodyne CCOC(=O)CCCC(=O)N1CCc2c(c(O)nc3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000105229966 KG Annotated Anodyne O=C1CCCN1CCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@H](c1ccccc1)CN2 ZINC000105239482 KG Annotated Anodyne O=C1CCCN1CCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@@H](c1ccccc1)CN2 ZINC000105239488 KG Annotated Anodyne COC1(OC)C[C@@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@@H]2S(=O)(=O)c1ccccc1 ZINC000105484350 KG Annotated Anodyne C[C@@H]1O[C@H](C[C@@H]2C=CCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](NC(=O)C(F)(F)F)[C@@H]1O ZINC000105494342 KG Annotated Clean CC(C)N(C(=O)C12C3[C@H]4C5(C#N)C([C@@]41I)[C@]2(I)[C@@H]35)C(C)C ZINC000105495731 KG Annotated Mild CC(C)N(C(=O)C12C3[C@H]4C5(C#N)C([C@@]41I)[C@]2(I)[C@H]35)C(C)C ZINC000105495733 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000105520459 KG Annotated Mild CCCCCCCCCCCCO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)C[C@@H]1O ZINC000105522145 KG Annotated Mild CCCCCCCCCCCCO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)C[C@H]1O ZINC000105522149 KG Annotated Mild CC(=O)OC[C@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCCCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000105528956 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCCCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000105528959 KG Annotated Mild O=C(/C=C/C=C/C=C/C1CCCCC1)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@H]2C1=O ZINC000105556703 KG Annotated Mild C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)CC[C@H](O)C1=O ZINC000105558040 KG Annotated Mild Cc1cc(O)c2c(c1)C(=O)[C@@]13Oc4c5c(c(O)c6c(O)cc(C)cc46)C(=O)C[C@H](O)[C@H]5[C@@H]1[C@@H](O)CC(O)=C3C2=O ZINC000105558790 KG Annotated Mild C=C1[C@@H](OC(C)=O)[C@@H]2/C=C/C[C@H](C)C(=O)[C@](C)(O)/C=C/[C@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000105565687 KG Annotated Mild CC[C@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C/c2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000106183104 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c2)cc1 ZINC000106899246 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c2)cc1 ZINC000106899247 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c2)cc1 ZINC000106899249 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c2)cc1 ZINC000106899251 KG Annotated Anodyne CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1[C@H](CCC(=O)O)C(N)=O ZINC000107434773 KG Annotated Anodyne CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1[C@H](CCC(=O)O)C(N)=O ZINC000107434778 KG Annotated Anodyne COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]42C)O3)cc(OC)c1OC ZINC000109562872 KG Annotated Mild O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Br)c2)[C@H]1C(=O)c1cc2ccccc2o1 ZINC000110932569 KG Annotated Anodyne O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Br)c2)[C@@H]1C(=O)c1cc2ccccc2o1 ZINC000110932575 KG Annotated Anodyne Cn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(CCCn4cncn4)CC3)cc2)CC1 ZINC000112969238 KG Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1 ZINC000113459996 KG Annotated Anodyne COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cncs5)C4)c3C2)cc1C(F)(F)F ZINC000113566982 KG Annotated Anodyne COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)[C@@H]5CC[C@@H](O)CC5)C4)c3C2)cc1C(F)(F)F ZINC000113567059 KG Annotated Anodyne COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cccnc5)C4)c3C2)cc1C(F)(F)F ZINC000113568459 KG Annotated Anodyne COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5oc(C)nc5C)C4)c3C2)cc1C(F)(F)F ZINC000113568510 KG Annotated Anodyne COc1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCC(F)(F)CC5)C4)c3C2)cnc1OC ZINC000113569656 KG Annotated Anodyne COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5ccncc5)C4)c3C2)cc1C(F)(F)F ZINC000113570682 KG Annotated Anodyne O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@@]12CCN(S(=O)(=O)c1ccccc1Cl)C[C@@H]2O ZINC000113636795 KG Annotated Anodyne COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)[C@@H]5CC[C@H](O)CC5)C4)c3C2)cc1C(F)(F)F ZINC000113753064 KG Annotated Anodyne COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cscn5)C4)c3C2)cc1C(F)(F)F ZINC000113828068 KG Annotated Anodyne COc1ncc(-c2nn3c(-c4ccnnc4)cnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000113869648 KG Annotated Anodyne in-vivo O=C1NC(=O)C2(CN(Cc3ccc(-c4noc(COCC5(c6ccc(Cl)cc6)CCC5)n4)cc3)C2)N1 ZINC000113875819 KG Annotated Anodyne Nc1ncc(-c2cnc3sc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)nn23)cc1C(F)(F)F ZINC000114041000 KG Annotated Anodyne Cc1noc(C)c1CC(=O)Nc1n[nH]c2c1CN(C(=O)N1C[C@@H](C)N(CC3CCOCC3)C[C@@H]1C)C2(C)C ZINC000114180326 KG Annotated Anodyne CCc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)no1 ZINC000114181422 KG Annotated Anodyne Cc1nc(C)c(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)o1 ZINC000114181778 KG Annotated Anodyne C[C@H]1CN(CC2CCOCC2)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3cc(C4CC4)n[nH]3)n[nH]c2C1(C)C ZINC000114182038 KG Annotated Anodyne CCc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)on1 ZINC000114182433 KG Annotated Anodyne C[C@H]1CN(C2CCOCC2)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccc(Cl)cn3)n[nH]c2C1(C)C ZINC000114182482 KG Annotated Anodyne CCc1nc(C)c(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CCCOC)C[C@@H]2C)C3(C)C)o1 ZINC000114182493 KG Annotated Anodyne Cc1nc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)c(C)o1 ZINC000114183149 KG Annotated Anodyne CCc1ocnc1C(=O)Nc1n[nH]c2c1CN(C(=O)N1C[C@@H](C)N(CC3CCOCC3)C[C@@H]1C)C2(C)C ZINC000114183151 KG Annotated Anodyne CCc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(C4CCOCC4)C[C@@H]2C)C3(C)C)nc1 ZINC000114184013 KG Annotated Anodyne CCn1nc(C)cc1C(=O)Nc1n[nH]c2c1CN(C(=O)N1C[C@@H](C)N(CC3CCOCC3)C[C@@H]1C)C2(C)C ZINC000114184062 KG Annotated Anodyne C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccc(Br)cn3)n[nH]c2C1(C)C ZINC000114200291 KG Annotated Anodyne O=C(N[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCS(=O)(=O)CC2)C1)c1ccccc1 ZINC000114341904 KG Annotated Anodyne O=C(N[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCS(=O)(=O)CC2)C1)c1ccccc1 ZINC000114341906 KG Annotated Anodyne O=C(N[C@@H]1C[C@H](c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCS(=O)(=O)CC2)C1)c1ccccc1 ZINC000114341907 KG Annotated Anodyne NC(=O)c1cccc2c(N[C@@H](CCN3CCNCC3)c3cccc(NC(=O)c4cc(C5CC5)n[nH]4)c3)ncnc12 ZINC000114342967 KG Annotated Anodyne NC(=O)c1cccc2c(N[C@H](CCN3CCNCC3)c3cccc(NC(=O)c4cc(C5CC5)n[nH]4)c3)ncnc12 ZINC000114342970 KG Annotated Anodyne CN1CCN(CC[C@@H](Nc2ncnc3c(C(N)=O)cccc23)c2cccc(NC(=O)c3cc(C4CC4)n[nH]3)c2)CC1 ZINC000114344326 KG Annotated Anodyne CN1CCN(CC[C@H](Nc2ncnc3c(C(N)=O)cccc23)c2cccc(NC(=O)c3cc(C4CC4)n[nH]3)c2)CC1 ZINC000114344327 KG Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(CCCO)cc4[C@@H]3CO)cc2OC)ccc1O ZINC000114355828 KG Annotated Anodyne O=C(Nc1ccc(F)cn1)[C@H](COCCO)Oc1ncnc2c1cnn2-c1c(Cl)cccc1Cl ZINC000114685274 KG Annotated Anodyne O=C(O)[C@@H](CO)NCCNc1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O ZINC000114711511 KG Annotated Anodyne O=C(O)[C@H](CO)NCCNc1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O ZINC000114711512 KG Annotated Anodyne Cc1cccc2nc(Cn3nc(I)c4c(N)ncnc43)c(-c3cccc(F)c3)c(=O)n12 ZINC000114790100 KG Annotated Anodyne CC(=O)N1CC(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)C1 ZINC000114978710 KG Annotated Anodyne CC(=O)N1CC(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)C1 ZINC000114978711 KG Annotated Anodyne CCNC(=O)NCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000114978881 KG Annotated Anodyne CCNC(=O)NCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 ZINC000114978883 KG Annotated Anodyne Nc1ncc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1 ZINC000114979399 KG Annotated Anodyne Nc1ncc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1 ZINC000114979401 KG Annotated Anodyne COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3nc(CN4CCNC(=O)C4)c[nH]3)c3nccnc23)c1F ZINC000115294093 KG Annotated Anodyne COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3nc(CN4CCOCC4)c[nH]3)c3nccnc23)c1F ZINC000115294222 KG Annotated Anodyne O=C(O)COc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)[C@H](O)CO4)CC2)ccc1Br ZINC000115368363 KG Annotated Anodyne O=C(O)COc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)[C@@H](O)CO4)CC2)ccc1Br ZINC000115368364 KG Annotated Anodyne CCOc1nn2c(NC)n[n+](CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)c2c(C)c1C ZINC000115449608 KG Annotated Mild Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(OCCc3c[nH]nc3C(F)(F)F)c2c1=O ZINC000115626088 KG Annotated Anodyne Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)cccc1N1CCn2c(cc3c2CCCC3)C1=O ZINC000116054113 KG Annotated Anodyne CC(C)[C@H]1CN(CCN2CC[C@@H](F)C2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 ZINC000116186403 KG Annotated Anodyne O=C1OC[C@H](c2ccc(F)cn2)N1c1ccn2ncc(-c3ccc(-c4ncn(COP(=O)(O)O)n4)c(F)c3)c2n1 ZINC000116186831 KG Annotated Anodyne O=C1OC[C@@H](c2ccccc2N2CCNCC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 ZINC000116189926 KG Annotated Anodyne O=C1OC[C@H](c2ccccc2N2CCNCC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 ZINC000116189929 KG Annotated Anodyne Cc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N4CCOCC4)ccn3)CC2)ccc1Cl ZINC000116815094 KG Annotated Anodyne C#Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1 ZINC000116815740 KG Annotated Mild Cc1cc(C(=O)N2CCOCC2)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1 ZINC000116820941 KG Annotated Anodyne CN(C)c1nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-c4ncccn4)C[C@H]3C2)cc(C(F)(F)F)n1 ZINC000116823849 KG Annotated Anodyne CN(C)c1nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-c4ncccn4)C[C@@H]3C2)cc(C(F)(F)F)n1 ZINC000116823853 KG Annotated Anodyne CN(C)c1nc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-c4ncccn4)C[C@H]3C2)cc(C(F)(F)F)n1 ZINC000116823854 KG Annotated Anodyne CN(C)c1nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@H]3C2)cc(C(F)(F)F)n1 ZINC000116828023 KG Annotated Anodyne CN(C)c1nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@@H]3C2)cc(C(F)(F)F)n1 ZINC000116828025 KG Annotated Anodyne CN(C)c1nc(N2C[C@@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@H]3C2)cc(C(F)(F)F)n1 ZINC000116828026 KG Annotated Anodyne O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c2c1OC1(CCS(=O)(=O)CC1)O2 ZINC000116878947 KG Annotated Anodyne NC[C@@H](O)CNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 ZINC000117190235 KG Annotated Anodyne NC[C@H](O)CNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 ZINC000117190238 KG Annotated Anodyne CCCS(=O)(=O)N1CCN(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 ZINC000117354645 KG Annotated Anodyne CCCS(=O)(=O)N1CCN(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 ZINC000117354649 KG Annotated Anodyne Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(C(N)=O)CCC(NC(=O)CO)CC3)s2)c1 ZINC000117841956 KG Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)N5CCNCC5)ccn34)c12 ZINC000117880779 KG Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(O[C@H]5CN(C)C[C@@H]5O)ccn34)c12 ZINC000117881724 KG Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)N[C@@H]5CCNC5)ccn34)c12 ZINC000117882498 KG Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)N[C@H]5CCNC5)ccn34)c12 ZINC000117882501 KG Annotated Anodyne Cn1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCOCC6)ccn45)cccc32)c1=O ZINC000117887363 KG Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(O[C@@H]5CN(C)C[C@H]5O)ccn34)c12 ZINC000117889882 KG Annotated Anodyne CCc1nn(Cc2cccc(OC[C@H]3NCC[C@@H]3O)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12 ZINC000117890883 KG Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(N5CCN(CCO)CC5)ccn34)c12 ZINC000117892649 KG Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(N5CCNC(=O)C5)ccn34)c12 ZINC000117894734 KG Annotated Anodyne CCc1nn(Cc2cc(C)n(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12 ZINC000117895956 KG Annotated Anodyne CCc1nn(Cc2cccc(OC[C@@H]3[C@@H](O)CCN3C)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12 ZINC000117896038 KG Annotated Anodyne CCOc1ccnc2ccc(C#CCNC(=O)c3cccn([C@@H](CO)c4ccc(F)c(F)c4)c3=O)cc12 ZINC000118086378 KG Annotated Mild CC(C)(C)c1cn(C[C@@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](N)CO)s1 ZINC000118247366 KG Annotated Anodyne COc1ccc2c(c1)nc([S@](=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1 ZINC000118417120 KG Annotated Anodyne in-vivo CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@]5(CCCNC5)OC4=O)cn3)nc2n1C1CCCC1 ZINC000118580558 KG Annotated Anodyne Cc1nc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)ccc1C(=O)N1C[C@@H]2CC[C@H](C1)N2 ZINC000118582315 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5)cn3)nc2n1[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000118582632 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CCC[C@H](C4)N5)cn3)nc2n1C1CCCC1 ZINC000118584620 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5)cn3)nc2n1[C@H]1C[C@@H]2CC[C@H]1C2 ZINC000118587025 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5)cn3)nc2n1C1CCN(C(C)(C)C)CC1 ZINC000118588559 KG Annotated Anodyne CSCC[C@@H](N)C(=O)N1[C@H]2CC[C@H]1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2 ZINC000118588705 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@]5(CCCNC5)OC4=O)cn3)nc2n1C1CCCC1 ZINC000118589026 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5CNC[C@@H]5C4=O)cn3)nc2n1C1CCCCCC1 ZINC000118590781 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5C[C@@H](C4)N(C)C5)cn3)nc2n1C1CCCC1 ZINC000118595164 KG Annotated Anodyne CC(C)[C@@H](N)C(=O)N1[C@H]2CC[C@H]1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2 ZINC000118598506 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CCNCC5)OC4=O)cn3)nc2n1C1CCCC1 ZINC000118599046 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5C[C@H]4CN5)cn3)nc2n1C1CCCCCC1 ZINC000118600131 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)C[C@@H]4CC[C@H](C5)N4)cn3)nc2n1[C@@H]1CCCOC1 ZINC000118716662 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5C[C@]5(N(C)C)C4)cn3)nc2n1C1CCCC1 ZINC000118727747 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5C[C@]5(N(C)C)C4)cn3)nc2n1C1CCCC1 ZINC000118727749 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5C[C@@]5(N(C)C)C4)cn3)nc2n1C1CCCC1 ZINC000118727750 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5C[C@@]5(N(C)C)C4)cn3)nc2n1C1CCCC1 ZINC000118727752 KG Annotated Anodyne CCNC(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCCN(C)C)c(C)c12 ZINC000118819547 KG Annotated Anodyne CCNC(=O)[C@H](C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCCN(C)C)c(C)c12 ZINC000118819549 KG Annotated Anodyne CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=C(I)C(=O)[C@]6(CO)[C@H]4CC[C@@]32C)C1 ZINC000118921435 KG Annotated Mild CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)N(C)C)C=CC(=O)[C@]6(CO)[C@H]4CC[C@@]32C)C1 ZINC000118921440 KG Annotated Mild CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(COC(C)=O)[C@H]4CC[C@@]32C)OC1=O ZINC000118921441 KG Annotated Mild CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Br ZINC000118930268 KG Annotated Reactive CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@H]3[C@H]([C@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Br ZINC000118930269 KG Annotated Reactive CC(=O)O[C@@H]1C[C@H]([C@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000118937003 KG Annotated Mild in-man endogenous CC(=O)O[C@@H]1C[C@H]([C@@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000118937004 KG Annotated Mild in-man endogenous CC(=O)O[C@H]1C[C@H]([C@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000118937005 KG Annotated Mild in-man endogenous CC(=O)O[C@H]1C[C@H]([C@@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000118937006 KG Annotated Mild in-man endogenous CC(=O)O[C@H]1C[C@H]([C@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000118940066 KG Annotated Mild in-man CC(=O)O[C@H]1C[C@H]([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000118940067 KG Annotated Mild in-man CC(=O)O[C@H]1C[C@H]([C@@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000118940068 KG Annotated Mild in-man CC(=O)O[C@H]1C[C@H]([C@@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000118940069 KG Annotated Mild in-man CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCN(C)CC3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21 ZINC000012482411 KG Annotated Anodyne COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 ZINC000012498323 KG Annotated Anodyne COC1=CC(=CNNC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)C=C(OC)C1=O ZINC000013123250 KG Annotated Reactive CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1 ZINC000013145043 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000013286617 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000013286619 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(N)cc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000013286621 KG Annotated Clean CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(N)cc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000013286623 KG Annotated Clean COC(=O)CCCN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O ZINC000013367818 KG Annotated Anodyne COc1ccc([C@H]2Oc3ccc4cc3[C@@H]2C(=O)N2CCCCNCCCN[C@H]4CC(=O)NCCC2)cc1 ZINC000013370460 KG Annotated Anodyne COc1ccc([C@@H]2Oc3ccc4cc3[C@@H]2C(=O)N2CCCCNCCCN[C@H]4CC(=O)NCCC2)cc1 ZINC000013370463 KG Annotated Anodyne COc1ccc([C@H]2Oc3ccc4cc3[C@H]2C(=O)N2CCCCNCCCN[C@H]4CC(=O)NCCC2)cc1 ZINC000013370465 KG Annotated Anodyne COc1ccc([C@@H]2Oc3ccc4cc3[C@H]2C(=O)N2CCCCNCCCN[C@H]4CC(=O)NCCC2)cc1 ZINC000013370468 KG Annotated Anodyne COc1cc(CSC[C@H](NC(C)=O)C(=O)O)cc2c1-c1c(O)c3c(c(O)c1C2)[C@@H](OC)CCC3=O ZINC000013430843 KG Annotated Anodyne in-vitro COc1cc(CSC[C@@H](NC(C)=O)C(=O)O)cc2c1-c1c(O)c3c(c(O)c1C2)[C@@H](OC)CCC3=O ZINC000013430844 KG Annotated Anodyne COc1cc(CSC[C@H](NC(C)=O)C(=O)O)cc2c1-c1c(O)c3c(c(O)c1C2)[C@H](OC)CCC3=O ZINC000013430846 KG Annotated Anodyne in-vitro O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cnc2ccccc2c1 ZINC000013436078 KG Annotated Anodyne O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2ncsc2c1 ZINC000013436109 KG Annotated Anodyne CCOc1ccc([C@H](CC(=O)O)NC(=O)CN2CC[C@H](CCc3ccc4c(n3)NCCC4)C2=O)cc1F ZINC000013436119 KG Annotated Anodyne COC(C)(C)C1=C(c2c3c(=O)oc(=O)c3cc3c(=O)c4ccccc4c(=O)c23)C(=O)c2ccccc2C1=O ZINC000013462779 KG Annotated Mild O=C(N/N=C/c1ccc(Cl)cc1)C1=NO[C@@H]2COC3(CCN(c4ccc([N+](=O)[O-])cc4)CC3)OC[C@H]12 ZINC000013470675 KG Annotated Reactive O=C(N/N=C/c1ccc(Cl)cc1)C1=NO[C@H]2COC3(CCN(c4ccc([N+](=O)[O-])cc4)CC3)OC[C@H]12 ZINC000013470677 KG Annotated Reactive CCCCCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1 ZINC000013478566 KG Annotated Bother CCCCCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)C3)c1 ZINC000013478568 KG Annotated Bother COc1ccc(Cl)cc1/C(O)=N/CCc1ccc(S(=O)(=O)/N=C(/O)N[C@H]2CCCC[C@@H]2O)cc1 ZINC000013478606 KG Annotated Mild in-man C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1 ZINC000013478790 KG Annotated Anodyne C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1 ZINC000013478792 KG Annotated Anodyne C/C=C(\C)C(=O)N1C[C@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O ZINC000013478811 KG Annotated Anodyne C/C=C(\C)C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O ZINC000013478813 KG Annotated Anodyne CC/C=C/C(=O)N1C[C@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@H]1C(N)=O ZINC000013478856 KG Annotated Anodyne CC/C=C/C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@H]1C(N)=O ZINC000013478858 KG Annotated Anodyne C/C=C\C=C\C(=O)N1C[C@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@H]1C(N)=O ZINC000013478963 KG Annotated Anodyne C/C=C\C=C\C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@H]1C(N)=O ZINC000013478966 KG Annotated Anodyne O=C(O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21 ZINC000013493284 KG Annotated Anodyne CCOc1cc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)cc(OCC)c1 ZINC000013518162 KG Annotated Anodyne CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CC#CCOCc1ccc(O)c(C(N)=O)c1 ZINC000013529869 KG Annotated Mild COc1cc2c(cc1OC)C(c1ccnc(-n3nc(-c4cncnc4)c4ccccc4c3=O)c1)=N[C@H](CO)C2 ZINC000013535308 KG Annotated Anodyne COc1ccc(CNC(=O)c2[nH]c3ccc(CCN4C(=O)NC(C)(C)C4=O)cc3c2CCN(C)C)cc1 ZINC000013557192 KG Annotated Anodyne CC(=O)Nc1cccc(CNC(=O)c2[nH]c3ccc(CCN4C(=O)NC(C)(C)C4=O)cc3c2CCN(C)C)c1 ZINC000013557210 KG Annotated Anodyne CC(=O)Nc1ccccc1CNC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C ZINC000013557211 KG Annotated Anodyne CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1-c1ccco1 ZINC000013558430 KG Annotated Anodyne CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1-c1ccccn1 ZINC000013558431 KG Annotated Anodyne Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cccc(CCC(=O)OC(C)(C)C)c4O3)O2)c(=O)[nH]c1=O ZINC000013561172 KG Annotated Anodyne Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cc(CCC(=O)OC(C)(C)C)ccc4O3)O2)c(=O)[nH]c1=O ZINC000013561174 KG Annotated Anodyne C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)CCO)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)O ZINC000013583011 KG Annotated Anodyne C[C@@H](O)CNc1nc(N(C)Cc2ccccc2)c2nc(NC[C@@H](C)O)nc(N(C)Cc3ccccc3)c2n1 ZINC000013583320 KG Annotated Anodyne C[C@H](O)CNc1nc(N(C)Cc2ccccc2)c2nc(NC[C@@H](C)O)nc(N(C)Cc3ccccc3)c2n1 ZINC000013583322 KG Annotated Anodyne CN(Cc1ccccc1)c1nc(OCCCO)nc2c(N(C)Cc3ccccc3)nc(OCCCO)nc12 ZINC000013583393 KG Annotated Anodyne NCCC[C@@H](N)[C@@H](O)CN[C@H](CCc1ccccc1)c1nc(C(=O)Nc2cnc3ccccc3c2)co1 ZINC000013587025 KG Annotated Anodyne NCCC[C@@H](N)[C@H](O)CN[C@H](CCc1ccccc1)c1nc(C(=O)Nc2cnc3ccccc3c2)co1 ZINC000013587026 KG Annotated Anodyne O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)N4CCCCC4)s3)n[nH]c1-2)NN1CCOCC1 ZINC000013588760 KG Annotated Anodyne CC1(C)OC[C@@H](Cc2ccc3cc2CN2CCN(CC2=O)Cc2cncn2Cc2ccc(C#N)c(c2)O3)O1 ZINC000013589253 KG Annotated Mild CC1(C)OC[C@H](Cc2ccc3cc2CN2CCN(CC2=O)Cc2cncn2Cc2ccc(C#N)c(c2)O3)O1 ZINC000013589254 KG Annotated Mild CCc1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1 ZINC000013589356 KG Annotated Anodyne CC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000013589359 KG Annotated Anodyne CCC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000013589360 KG Annotated Anodyne CC(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000013589362 KG Annotated Anodyne Cc1ccccc1CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000013644636 KG Annotated Mild Cc1ccccc1CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000013644639 KG Annotated Mild C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CC3OCCCO3)cc2)cc1)CC1OCCCO1 ZINC000013649934 KG Annotated Mild C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)C[C@@H]3CCOCO3)cc2)cc1)C[C@@H]1CCOCO1 ZINC000013649941 KG Annotated Mild C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)C[C@H]3CCOCO3)cc2)cc1)C[C@@H]1CCOCO1 ZINC000013649943 KG Annotated Mild C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)C[C@H]3CCOCO3)cc2)cc1)C[C@H]1CCOCO1 ZINC000013649944 KG Annotated Mild Cc1cccc(CCN(C)S(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)n1 ZINC000013650016 KG Annotated Anodyne C#Cc1ccc([C@@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@H](OCCCCO)C2)cc1 ZINC000013656885 KG Annotated Mild CCCCC1=CC2=C(c3ccco3)C(=O)[C@@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1C(CO)CO ZINC000013687667 KG Annotated Mild CCCCC1=CC2=C(c3ccco3)C(=O)[C@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1C(CO)CO ZINC000013687671 KG Annotated Mild CN(CCOCCNC(=S)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)Cc1ccccc1 ZINC000013742422 KG Annotated Clean COCCOCCCc1cc(O)c([C@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000013756562 KG Annotated Anodyne COCCOCCCc1cc(O)c([C@@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000013756564 KG Annotated Anodyne CN(CCCC1CCNCC1)C(=O)c1ccc2c(c1)CN(CCc1ccccc1)C(=O)[C@H](CC(=O)O)N2 ZINC000013760500 KG Annotated Anodyne CN(CCCC1CCNCC1)C(=O)c1ccc2c(c1)CN(CCc1ccccc1)C(=O)[C@@H](CC(=O)O)N2 ZINC000013760501 KG Annotated Anodyne O=C(O)C[C@@H]1Nc2ccc(C(=O)N3CCC(C4CCNCC4)CC3)cc2CN(CCc2ccccc2)C1=O ZINC000013760502 KG Annotated Anodyne O=C(O)C[C@H]1Nc2ccc(C(=O)N3CCC(C4CCNCC4)CC3)cc2CN(CCc2ccccc2)C1=O ZINC000013760503 KG Annotated Anodyne N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NC[C@@H]1CCC[C@@H](CNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)C1 ZINC000013760520 KG Annotated Reactive N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NC[C@H]1CCC[C@H](CNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)C1 ZINC000013760523 KG Annotated Reactive CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@@H](CC)NC(=O)c2ccc(C(=N)N3CCOCC3)cc2F)CC1 ZINC000013779891 KG Annotated Anodyne CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@H](CC)NC(=O)c2ccc(C(=N)N3CCOCC3)cc2F)CC1 ZINC000013779892 KG Annotated Anodyne CC(=O)N1[C@H](C(=O)NCC(=O)O)CC(=O)c2ccccc2N(Cc2ccccc2)C(=O)[C@H]1CC(C)(C)C ZINC000013813236 KG Annotated Anodyne CCOC(=O)[C@H]1C(C(=O)OC)=C(c2ccc(F)cc2)c2ccc(OC)cc2N1S(=O)(=O)C(F)(F)F ZINC000013813522 KG Annotated Anodyne CCOC(=O)[C@@H]1C(C(=O)OC)=C(c2ccc(F)cc2)c2ccc(OC)cc2N1S(=O)(=O)C(F)(F)F ZINC000013813525 KG Annotated Anodyne COCOc1c2c(c(OCOC)c3c(OCOC)cccc13)/C(=N\NS(C)(=O)=O)C1=C2CCCC1 ZINC000013815300 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000013831544 KG Annotated Mild CC(C)(C)n1ncc2c(=O)n(Cc3cccc(Cn4cnc5c(cnn5C(C)(C)C)c4=O)c3F)cnc21 ZINC000013831807 KG Annotated Anodyne Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](NS(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000013833313 KG Annotated Mild Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](NS(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000013833314 KG Annotated Mild Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](NS(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000013833315 KG Annotated Mild Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](NS(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000013833316 KG Annotated Mild COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)c2ccc(N3CCC(N4CCCC4)CC3)c([N+](=O)[O-])c2)c1 ZINC000013878842 KG Annotated Clean COc1ccc(OC)c(C(=O)N[C@H](CC(N)=O)c2ccc(N3CCC(N4CCCC4)CC3)c([N+](=O)[O-])c2)c1 ZINC000013878843 KG Annotated Clean COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(CO)ccc12 ZINC000013911487 KG Annotated Anodyne N#CN/C(=N\Cc1ccc[n+]([O-])c1)N1CCN([C@@H]2c3ccc(Cl)cc3SCc3cccnc32)CC1 ZINC000013912214 KG Annotated Mild CCNC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1 ZINC000013975351 KG Annotated Anodyne CCNC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)cc3c2OCC3)[C@H](c2ccccc2)C1 ZINC000013975359 KG Annotated Anodyne O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3ccccc3C2=O)CC1 ZINC000013986531 KG Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@]45C(=O)O[C@]6(C)[C@H]4[C@H](C[C@@H]35)O[C@]63C[C@H](C)C(C)(C)O3)[C@@]2(C)C[C@H]1O ZINC000135624426 KG Annotated Anodyne CC1=C(C)C(=O)O[C@@H]([C@H]2CO[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]45C)[C@@H]4CC[C@]2(O)[C@]43C)C1 ZINC000135630239 KG Annotated Mild C=C1[C@@H](OO)C[C@H](OC(C)=O)[C@@]2(C)[C@H]1CC1=C(C)C(=O)O[C@H]1/C=C(/C)C[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000135707304 KG Annotated Reactive C=C1[C@H](OC(C)=O)C[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000135715056 KG Annotated Mild C=C(C)[C@@H]1CC[C@@H](C)[C@@]2(O)[C@@H]1C=C(C)[C@@H](OC(C)=O)[C@@H]2OC(=O)[C@@H]1C[C@@]2(O)c3cccc(Cl)c3N(C)O[C@H]2N1 ZINC000135741256 KG Annotated Mild CC(C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C1=O ZINC000135848905 KG Annotated Anodyne world COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1OC[C@H](C)[C@@](C)(O)C(=O)O[C@@H]2[C@@](C)(O)[C@@H](C)C3)OCO4 ZINC000135871251 KG Annotated Anodyne CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@](C)(O)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000135909882 KG Annotated Anodyne CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@]54[C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000135916740 KG Annotated Anodyne CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O)[C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000135916866 KG Annotated Anodyne CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)C([C@@](C)(O)[C@H]5CC(C)=C(C)C(=O)O5)=CC[C@H]4[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000135916970 KG Annotated Anodyne CC(=O)O[C@@H]1[C@H]2[C@@H]3CC[C@H]([C@@](C)(O)[C@H]4CC(C)=C(C)C(=O)O4)[C@@]3(C)CC[C@@H]2[C@@]2(C)C(=O)C=C[C@H](O)[C@]23O[C@H]13 ZINC000136020345 KG Annotated Mild CCCCCCCCCCCCC[C@H](CC(=O)NC(=O)/C=C1/OC(=O)N2CCC[C@H]12)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000136066982 KG Annotated Mild O=S(=O)(O)OC(=C\c1ccc(O)c(Br)c1)/C(=C/c1cc(O)c(O)c(Br)c1)OS(=O)(=O)O ZINC000136087099 KG Annotated Clean C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000136164207 KG Annotated Anodyne O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc([C@@H]3c4ccc(O)c(O)c4O[C@H](c4ccc(O)c(O)c4)[C@H]3O)c12 ZINC000136233381 KG Annotated Clean C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]21CO1 ZINC000136284041 KG Annotated Anodyne CN[C@]12CN3[C@@H](C)C[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C[C@@H]3C[C@]1(O)C(C)(C)[C@]1(C2)C(=O)Nc2c(C(=O)[C@@H]3OC3(C)C)cccc21 ZINC000136337651 KG Annotated Anodyne C[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@@H]12 ZINC000136354637 KG Annotated Mild CO[C@H]1O[C@@](C)([C@H]2CC(C)=C(C)C(=O)O2)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]132 ZINC000136381126 KG Annotated Mild C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000136405755 KG Annotated Anodyne C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)CNC(=O)[C@@H](C)C1 ZINC000136405777 KG Annotated Anodyne COC(=O)C[C@@]1(O)[C@](C)(C(=O)c2ccoc2)CC[C@@H]2[C@@]3(C)[C@@H](OC(C)=O)CC(=O)OC(C)(C)[C@@H]3CC(=O)[C@]21C ZINC000136416124 KG Annotated Anodyne CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@](C)(O)[C@H]4C[C@H](C)[C@@H](C)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000136459864 KG Annotated Anodyne C/C=C1C(=C/c2[nH]c(/C=c3/[nH]/c(=C\C4=NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)/NC(=O)[C@@H]/1C ZINC000136463260 KG Annotated Anodyne CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000136481558 KG Annotated Mild CC(=O)c1c(C)c(/C(O)=C2\COc3cc(O)c(O)c(C(=O)O)c3C2=O)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12 ZINC000136485358 KG Annotated Mild O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccc(Br)cc1)C(=O)O)c1ccc(Br)cc1 ZINC000136538015 KG Annotated Anodyne CCNC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@H](CCCCCCCCC#N)C1CCCC1 ZINC000136544465 KG Annotated Mild C[N+](C)(C)CC(=O)N/N=C(\C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)[C@@H](C#N)c1csc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000136593296 KG Annotated Reactive C[N+](C)(C)CC(=O)N/N=C(\C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)[C@H](C#N)c1csc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000136593343 KG Annotated Reactive CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C ZINC000136605151 KG Annotated Anodyne CC1=Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2[C@@H](c2c(C)oc3c(c2=O)COc2cc(O)c(O)c(C(=O)O)c2-3)O1 ZINC000136678502 KG Annotated Clean C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]4C(=O)C[C@]3(C2)[C@@H]1OC(C)=O ZINC000136748085 KG Annotated Mild CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O ZINC000136760745 KG Annotated Mild Cc1cc2c(cc1C)[n+](=O)c(C(=O)C/C(=N/NC(=O)CC#N)C(=O)Nc1ccccc1C(F)(F)F)c(C)n2O ZINC000136793814 KG Annotated Reactive Cc1ccc(S(=O)(=O)N/N=C(/CC(=O)c2c(C)n(O)c3ccccc3[n+]2=O)C(=O)Nc2ccccc2C)cc1 ZINC000136794715 KG Annotated Mild CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2coc(n2)[C@H](C(C)C)NC(=O)[C@H]2N=C1O[C@@H]2C ZINC000136796241 KG Annotated Anodyne C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@H](O)C(COC(=O)C[C@@](C)(O)CC(=O)O)=CC2=O ZINC000136804950 KG Annotated Mild CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2C(=O)c2cc[n+]([O-])cc2)cc1 ZINC000136819866 KG Annotated Anodyne CC[C@@H](C)c1cc2cc3c(c(O)c2c(=O)n1C)-c1c(O)c2c(c(OC)c1CC3)O[C@H]1[C@@H](C2=O)[C@@H](O)C=C[C@H]1O ZINC000136827849 KG Annotated Anodyne CCC[C@]1(O)Cc2cc3c(c(O)c2C(=O)O1)-c1cc2c(c(O)c1CC3)C(=O)c1c(O)cc(O)cc1[C@]2(C)O ZINC000137011079 KG Annotated Anodyne COc1ccc(-c2c(O)cc3c(oc4ccc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)c(OC)c43)c2OC)cc1 ZINC000137026419 KG Annotated Anodyne C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]21CO1 ZINC000137071665 KG Annotated Anodyne CCCC[C@@H](C)/C=C(C)/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000137160126 KG Annotated Mild CC[C@@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000137197330 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@]2(C)O[C@@]3(COC(=O)C3)C[C@H](OC(C)=O)[C@]2(C)[C@H]2CCC[C@]3(CO3)[C@]12COC(C)=O ZINC000137224709 KG Annotated Anodyne COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(CCCO)cc4[C@@H]3CO)cc2OC)ccc1O ZINC000137255447 KG Annotated Anodyne CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]34O[C@@H]4C(=O)O)[C@@]12C ZINC000137268635 KG Annotated Anodyne C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]1C[C@@H]1C(=C(C)[C@@H](O)[C@@H]1C(C)(C)O)[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000137332081 KG Annotated Mild O=C(CC[C@H](NC(=O)Oc1ccc(N(CCCl)CCCl)cc1)C(=O)O)Nc1cc(C(=O)O)cc(C(=O)O)c1 ZINC000137358975 KG Annotated Anodyne investigational COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccnc3ccccc13)N(C)[C@H]2c1ccnc2ccccc12 ZINC000137362507 KG Annotated Anodyne COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@](O)([C@@H](C(=O)N4CCC[C@@H]4NC(=O)C(C)C)[C@@H]2c2ccccc2)[C@H]3O)OCO5)cc1 ZINC000137461670 KG Annotated Anodyne CCC/C=C/C=C/C=C/C(=O)O[C@H]1C2=CC(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@@]12O[C@@H](C)CC[C@H]2OC(=O)CCC(=O)O ZINC000137464717 KG Annotated Mild CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@@]45[C@@H](CC[C@@H]4[C@](C)([C@H]4CC(C)=C(C)C(=O)O4)O[C@H]5O)[C@@H]3C[C@H]3O[C@]132 ZINC000137556951 KG Annotated Mild CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]45[C@@H](O)O[C@@](C)([C@H]6CC(C)=C(C)C(=O)O6)[C@H]4CC[C@H]5[C@@H]3C[C@H]3O[C@]132 ZINC000137557116 KG Annotated Mild C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@@H](C)[C@H]1C)OCO3 ZINC000137571401 KG Annotated Anodyne C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C ZINC000137575175 KG Annotated Anodyne CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45C(=O)C=CC(=O)[C@]35C)[C@]12O ZINC000137632139 KG Annotated Mild C/C=C1C(=C/c2[nH]c(/C=c3\[nH]/c(=C\C4=NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)/NC(=O)[C@@H]/1C ZINC000137671146 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(C(C)(C)O)O[C@H]3C[C@H]4[C@@H]5[C@H](O)C=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@]1(C)O2 ZINC000137715272 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(C(C)(C)O)O[C@H]3C[C@H]4[C@@H]5C=C[C@@]6(O)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@]1(C)O2 ZINC000137715326 KG Annotated Anodyne C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](CC(=O)CCC/C=C/C=C/C=C/C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000137751987 KG Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](CC(=O)CCCCC/C=C/C=C/C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000137752393 KG Annotated Mild CC(=O)c1c(C)c(C(=O)c2coc3cc(O)c(O)c(C(=O)O)c3c2=O)cc2c(=O)c3c(O)cc(O)c(O)c3oc12 ZINC000137782021 KG Annotated Clean OCCCCOc1cc(CNc2nc3ccccc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1 ZINC000137867513 KG Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(=O)CC)CC/C(C)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000138071803 KG Annotated Mild CC(=O)O[C@H]1C[C@@]2(COC(=O)C2)O[C@@]2(C)C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CCC(=O)[C@]3(C)O)[C@@]12C ZINC000138108725 KG Annotated Anodyne COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)CCCSC)c1 ZINC000138131613 KG Annotated Anodyne COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2c(C)noc2C)c1 ZINC000138132099 KG Annotated Anodyne O=C(/C=C/C=C/C=C/C1CCCCC1)NC1=C[C@@](O)(/C=C\C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@H]2C1=O ZINC000138169664 KG Annotated Mild CCOC(=O)C1=C(CN(CCO)CCO)NC(c2c(F)cc(F)cc2F)=N[C@@H]1c1ccc(F)cc1Cl ZINC000138174005 KG Annotated Anodyne CCOC(=O)C1=C(CN(CCO)CCO)NC(c2c(F)cc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl ZINC000138174118 KG Annotated Anodyne CCOC(=O)C1=C(CN2CCNC(=O)C2)NC(c2c(F)cc(F)cc2F)=N[C@@H]1c1ccc(F)cc1Cl ZINC000138174492 KG Annotated Anodyne CCOC(=O)C1=C(CN2CCNC(=O)C2)NC(c2c(F)cc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl ZINC000138174612 KG Annotated Anodyne COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)cc(C(=O)N2CCOCC2)c1 ZINC000138192713 KG Annotated Anodyne C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H]4CC(=O)[C@@]3(C[C@H]12)[C@@]1(C4)C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@@H]21 ZINC000138238032 KG Annotated Mild C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C ZINC000138252655 KG Annotated Anodyne CCCN(C(=O)[C@H](CC(=O)OC)C(=O)O)C1=C(C)C[C@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O ZINC000138303180 KG Annotated Anodyne CCCN(C(=O)[C@H](CC(=O)O)C(=O)O)C1=C(C)C[C@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O ZINC000138303356 KG Annotated Anodyne COCCc1ccc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)C1CCN(C(C)=O)CC1 ZINC000138405543 KG Annotated Anodyne COc1ccc(CC2CCN(S(C)(=O)=O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 ZINC000138406079 KG Annotated Anodyne COc1ccc(CC2CCN(C(=O)CN(C)C)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 ZINC000138406203 KG Annotated Anodyne C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)/C(C)=C/C)[C@@]2(C)[C@H](C(=O)O)C[C@H]3O[C@]132 ZINC000138411905 KG Annotated Mild COc1cc(CN2CCN(C)CC2)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1 ZINC000138432336 KG Annotated Anodyne COc1ccc(CN2CCOCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1 ZINC000138492016 KG Annotated Anodyne CC1=C(COS(=O)(=O)O)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000138531066 KG Annotated Mild CC1=C(COS(=O)(=O)O)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OS(=O)(=O)O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000138531585 KG Annotated Mild C/C=C1C(=C/c2[nH]c(/C=c3/[nH]/c(=C/C4=NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)/NC(=O)[C@@H]/1C ZINC000138552185 KG Annotated Anodyne COC(=O)C[C@](O)(CCCC(C)C)C(=O)O[C@H]1[C@H]2c3cc4c(cc3[C@@H]3CN5CCC[C@]25C[C@@]1(OC)O3)OCO4 ZINC000138554672 KG Annotated Anodyne CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H]5CC(C)=C(C)C(=O)O5)CC[C@@]4(O)[C@@H]3C[C@H]3O[C@]132 ZINC000138576267 KG Annotated Mild CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@@]2(O)COC(=O)CC(C)C ZINC000138733235 KG Annotated Anodyne C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000138856072 KG Annotated Anodyne C=C1C(=O)[C@H](O)[C@@]2(C)C(=C)CC[C@@H](OC(=O)[C@H](C)CC)[C@@H]2[C@@]1(C)C[C@H](OC(=O)/C(C)=C/C)[C@@]1(O)COC(=O)C1 ZINC000138900575 KG Annotated Mild C=C1C(=O)[C@H](O)[C@@]2(C)C(=C)CC[C@@H](OC(=O)/C(C)=C/C)[C@@H]2[C@@]1(C)C[C@H](OC(=O)/C(C)=C/C)[C@@]1(O)COC(=O)C1 ZINC000138904994 KG Annotated Mild O=C1c2c(O)cc(O)cc2O[C@@]2(c3ccc(O)c(O)c3)O[C@]12c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12 ZINC000138961103 KG Annotated Clean O=C(CC[C@]1(CCOC(=O)Nc2ccc([N+](=O)[O-])c3nonc23)OOC2(O1)C1CC3CC(C1)CC2C3)NCCN1CCOCC1 ZINC000138989800 KG Annotated Reactive O=C(CC[C@@]1(CCOC(=O)Nc2ccc([N+](=O)[O-])c3nonc23)OOC2(O1)C1CC3CC(C1)CC2C3)NCCN1CCOCC1 ZINC000138989922 KG Annotated Reactive N#Cc1c(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[n+](=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2n1O ZINC000139047611 KG Annotated Mild CCOC(=O)[C@@H](C(=O)Nc1ccc2c(c1)O[C@@H](OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1 ZINC000139071987 KG Annotated Anodyne CCOC(=O)[C@H](C(=O)Nc1ccc2c(c1)O[C@@H](OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1 ZINC000139072119 KG Annotated Anodyne C=CC(C)(C)[C@@]12Nc3c(cc(Br)c4c3C=CC(C)(C)O4)[C@]1(O)C[C@]1(O)C(=O)N3CCC[C@H]3C(=O)N12 ZINC000139219751 KG Annotated Mild C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(=O)[C@H](C)CC)C[C@@H](OC(C)=O)/C(C)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000139347971 KG Annotated Mild CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O ZINC000139415318 KG Annotated Anodyne COC(=O)/C=C1/C[C@@H](C)[C@H](C)[C@@H](OC(=O)c2ccccc2)c2cc3c(c4c2[C@]1(C(=O)C(=O)OC)CO4)OCO3 ZINC000139457081 KG Annotated Anodyne C=C1C[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@]2(O)[C@H]1OC(C)=O ZINC000139683365 KG Annotated Mild COc1ccc(C(S[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2ccc(N)nc2=O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000139712284 KG Annotated Anodyne CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000139799293 KG Annotated Anodyne CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000139799442 KG Annotated Anodyne O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1 ZINC000139841022 KG Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12 ZINC000139928828 KG Annotated Anodyne COc1c(I)cc(C[C@@H]2NCCc3nc(N)sc32)cc1I ZINC000014114387 KG Annotated Anodyne O=C(O)C[C@@H](NC(=O)CNC(=O)c1cnc(NC(=O)NCc2ccccc2)o1)c1cc(Cl)cc(Cl)c1 ZINC000014128414 KG Annotated Anodyne CCOc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12 ZINC000014141063 KG Annotated Anodyne COc1c(Cl)ccc2c(=O)c3c(O)c4c5c(c3oc12)OCO[C@@H]5C[C@@H]1C(=O)c2cc(C)[nH]c(=O)c2C(=O)[C@]41O ZINC000014163532 KG Annotated Bother COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)C2CCN(C(C)=O)CC2)C[C@H]1c1ccccc1 ZINC000014176509 KG Annotated Anodyne CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(S(C)(=O)=O)n(CC(N)=O)n1 ZINC000014208944 KG Annotated Anodyne Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1 ZINC000014211085 KG Annotated Anodyne CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO ZINC000014235732 KG Annotated Mild COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](COC(=O)C(C)(C)C)C2)cc(OC)c1OC ZINC000014243286 KG Annotated Anodyne CCCCNC(=O)OC[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000014243289 KG Annotated Anodyne COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](COC(=O)NC(C)(C)C)C2)cc(OC)c1OC ZINC000014243293 KG Annotated Anodyne COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](COC(=O)NCCC(C)C)C2)cc(OC)c1OC ZINC000014243300 KG Annotated Anodyne CC[C@H](C)CNC(=O)OC[C@@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000014243304 KG Annotated Anodyne CC[C@@H](C)CNC(=O)OC[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000014243305 KG Annotated Anodyne CC[C@H](C)CNC(=O)OC[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000014243306 KG Annotated Anodyne CCCCS(=O)(=O)N[C@@H](CCCc1ccc2c(c1)c(=O)n(CCC1CCNCC1)c(=O)n2Cc1ccccc1)C(=O)O ZINC000014286137 KG Annotated Anodyne C/C=C/CCCCC[C@@H]1C=C2[C@]3(CC(=O)O)CC4=C(C(=O)OC4=O)[C@H]([C@H]1C[C@@H](O)C(=O)CC/C=C/C)[C@@]2(O)OC3=O ZINC000014293568 KG Annotated Reactive CC[C@@H](C)c1cc2c(Cl)c3c(c(O)c2c(=O)n1N)-c1c(O)c2c(c4c1[C@@H](C3)OCO4)O[C@H]1[C@@H](C2=O)[C@@H](O)C=C[C@H]1OC ZINC000014294481 KG Annotated Anodyne in-vitro CC[C@H](C)c1cc2c(Cl)c3c(c(O)c2c(=O)n1N)-c1c(O)c2c(c4c1[C@@H](C3)OCO4)O[C@H]1[C@@H](C2=O)[C@@H](O)C=C[C@H]1OC ZINC000014294483 KG Annotated Anodyne in-vitro C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[N+]4(C)CCCC[C@@H]4CO)cc2C3=O)CCCC[C@@H]1CO ZINC000014300309 KG Annotated Clean CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000014414563 KG Annotated Anodyne in-man CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000014414566 KG Annotated Anodyne in-man CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000014414570 KG Annotated Anodyne in-man CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000014414574 KG Annotated Anodyne in-man CC(=O)OC(C)(C)[C@@H]1CC[C@@H]2[C@H]3O[C@]4([C@@H](C)/C=C5/C=C(C)C(=O)O5)OC(=O)C[C@]4(C)[C@H]3C[C@]2(O)CC1=O ZINC000140026545 KG Annotated Anodyne CC(=O)OC(C)(C)[C@@H]1CC[C@@H]2[C@H]3O[C@]4([C@H](C)/C=C5/C=C(C)C(=O)O5)OC(=O)C[C@]4(C)[C@H]3C[C@]2(O)CC1=O ZINC000140026717 KG Annotated Anodyne COc1cc([C@H]2Oc3c(OC)cc(C[C@H]4C(=O)OC[C@@H]4[C@@H](O)c4ccc(O)c(OC)c4)cc3[C@@H]2CO)ccc1O ZINC000140041400 KG Annotated Anodyne CCCCCCCCCCCCC[C@H](O)[C@H](C)[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]1C ZINC000140043028 KG Annotated Mild CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1 ZINC000140191188 KG Annotated Anodyne CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]312 ZINC000140222336 KG Annotated Anodyne O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2[nH]c(=O)cc(O)c2c1 ZINC000140266843 KG Annotated Anodyne CC[C@]1(O)[C@@H](C)C(=O)[C@H](C)[C@H](OC(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@@H](C)c2oc(C)c(C)c(=O)c2C)[C@H]1C ZINC000140341905 KG Annotated Anodyne COCc1ncnn1-c1ncc(OC)c2c(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c[nH]c12 ZINC000140350832 KG Annotated Anodyne COc1cc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)ccc1OCC1(OC(=O)CN)CC(F)(F)C1 ZINC000140513507 KG Annotated Anodyne C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]4C[C@H](OC(C)=O)[C@]3(C2)[C@@H]1OC(C)=O ZINC000140639911 KG Annotated Mild CC(=O)O[C@H](C)/C(C)=C/C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O ZINC000140790984 KG Annotated Anodyne COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@H](c1ccnc3ccccc13)N(C)[C@H]2c1ccnc2ccccc12 ZINC000140794494 KG Annotated Anodyne Oc1ccc2c(c1)OC[C@]1(O)[C@H](c3cc4c(cc3O)OC[C@]3(O)Cc5cc(O)c(O)cc5[C@H]43)c3cc(O)c(O)cc3[C@H]21 ZINC000140873748 KG Annotated Clean CC[C@H](C)[C@H]1NC(C)(C)NC(=O)[C@@H](Cc2c[nH]c3cc(I)cc(I)c23)NC1=O ZINC000140875463 KG Annotated Anodyne CC(C)CC(=O)c1c(O)cc(O)c(C[C@@]23OC[C@H](O)[C@H]2c2c(O)cc(O)c(C(=O)CC(C)C)c2O3)c1O ZINC000140910901 KG Annotated Anodyne CO[C@@H](C(=O)N[C@H]1CC[C@H](OC(=O)CCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C ZINC000140931897 KG Annotated Anodyne CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc(C#N)cc2)CC1 ZINC000141015869 KG Annotated Anodyne CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc(F)cc2)CC1 ZINC000141016055 KG Annotated Anodyne CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc(O)cc2)CC1 ZINC000141064418 KG Annotated Anodyne CC(=O)Nc1ccc(CNC2CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)cc1 ZINC000141064808 KG Annotated Anodyne COc1ccc(CNC2CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)c(OC)c1 ZINC000141111952 KG Annotated Anodyne CO[C@@H]1CCN(CCN2C[C@H](C(C)C)N(c3ccn4ncc(-c5ccc(-c6nc[nH]n6)cc5)c4n3)C2=O)C1 ZINC000141222305 KG Annotated Anodyne CC(C)[C@H]1CN(CCN2C[C@@H]3CC[C@H](C2)O3)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 ZINC000141222911 KG Annotated Anodyne CCc1cc(-c2noc(-c3cc(OC)cc(C(CC)CC)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO ZINC000141622206 KG Annotated Anodyne N#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)cc1 ZINC000141655439 KG Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)c(Cl)c2)[C@H](NC=O)CC3)c1 ZINC000141685730 KG Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)c(Cl)c2)[C@@H](NC=O)CC3)c1 ZINC000141685920 KG Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)c(Cl)c2)[C@H](NC=O)CC3)c1 ZINC000141686138 KG Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)c(Cl)c2)[C@@H](NC=O)CC3)c1 ZINC000141686340 KG Annotated Anodyne CC[C@@H](Oc1nc(-c2cc(OC)c(OCCN3CCOCC3)c(OC)c2)cc2ncccc12)[C@H]1CNC(=O)C1 ZINC000141859580 KG Annotated Anodyne COC(=O)C[C@@H]1[C@@H](C)C(=O)C([C@@H](OC(C)=O)[C@@]2(O)C(=O)CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@H]32)=CC1(C)C ZINC000141912953 KG Annotated Mild CS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cc3)n2)CC1 ZINC000142485817 KG Annotated Anodyne O=C(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c2c1OC1(CCS(=O)(=O)CC1)O2 ZINC000142633616 KG Annotated Anodyne COc1ccc(N2CCC[C@H]2C(=O)N/C(N)=N/Cc2cc(Cl)c(NC(=O)CN(C)C)c(Cl)c2)cc1 ZINC000142834590 KG Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)c2nc(oc2C)[C@H](C)NC(=O)c2csc(n2)[C@@H](CC(=O)O)NC(=O)c2csc1n2 ZINC000142957438 KG Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)c2nc(oc2C)[C@H](C)NC(=O)c2csc(n2)[C@H](CC(=O)O)NC(=O)c2csc1n2 ZINC000142957641 KG Annotated Anodyne CN(C)C(=O)Cn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(OC(F)F)c2)CC3)n1 ZINC000143074331 KG Annotated Anodyne C/C(=N\OCCO)c1cc(F)c2nnc(Sc3ccc4ncc(N5CC[C@H](N(C)C)C5)cc4c3)n2c1 ZINC000143138352 KG Annotated Mild CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5cnccn5)n4)c3CO)ncc2c1 ZINC000143255084 KG Annotated Anodyne COc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1 ZINC000143326796 KG Annotated Anodyne COc1ccc2c3c4n(c2c1)[C@@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)C3=O ZINC000143338970 KG Annotated Reactive Cn1ccc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc2C(N)=O)n1 ZINC000143363629 KG Annotated Anodyne Cc1cc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc2C(N)=O)nn1C ZINC000143470216 KG Annotated Anodyne Cc1cc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)ccc5c4=O)c3CO)cc2C(N)=O)nn1C ZINC000143563355 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1 ZINC000143778864 KG Annotated Anodyne CC(C)C[C@H](NC(=O)C1c2ccccc2-c2ccccc21)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1 ZINC000143781018 KG Annotated Anodyne CC(=O)c1cn(CC(=O)N2C[C@H](F)[C@@H](OCCN(C)C)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 ZINC000143897718 KG Annotated Anodyne CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C ZINC000143903594 KG Annotated Mild COCCS(=O)(=O)[C@@H](C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccccc3)cc2s1 ZINC000143944863 KG Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccccc3)cc2s1 ZINC000143945058 KG Annotated Anodyne Cc1nnc(CNC(=O)[C@@H](c2nc3cc(C)c(-c4ccc5c(c4)CCC(=O)N5)cc3s2)S(C)(=O)=O)o1 ZINC000143974286 KG Annotated Anodyne Cc1nnc(CNC(=O)[C@H](c2nc3cc(C)c(-c4ccc5c(c4)CCC(=O)N5)cc3s2)S(C)(=O)=O)o1 ZINC000143974482 KG Annotated Anodyne CO[C@@H]1[C@@H](F)CN(C(=O)Cn2cc(C(C)=O)c3cc(C)ncc32)[C@@H]1C(=O)NCc1cccc(Cl)c1F ZINC000144026717 KG Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(Oc4ccccc4)c3)cc2s1 ZINC000144115332 KG Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(Oc4ccccc4)c3)cc2s1 ZINC000144115518 KG Annotated Anodyne COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCC6(CC5)COCC(=O)N6C)cc4c3)n2)c1 ZINC000144180381 KG Annotated Anodyne COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C(=O)[C@@H]6CCCO6)CC5)cc4c3)n2)c1 ZINC000144182797 KG Annotated Anodyne COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C(=O)[C@H]6CCCO6)CC5)cc4c3)n2)c1 ZINC000144183000 KG Annotated Anodyne CCN(CC)C[C@@H](O)CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1 ZINC000144203150 KG Annotated Anodyne CCN(CC)C[C@H](O)CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1 ZINC000144203443 KG Annotated Anodyne N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccccc4Br)CC3)nc2c1 ZINC000144241066 KG Annotated Anodyne CCCC(=O)O[C@]1(C)CC[C@H](OC(C)=O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2[C@](C)(OC(C)=O)C[C@@H](O)[C@@H]1C(C)C ZINC000144248329 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2c(F)cc(-c3ccccc3)cc2s1)S(=O)(=O)Cc1ccccc1 ZINC000144259944 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2c(F)cc(-c3ccccc3)cc2s1)S(=O)(=O)Cc1ccccc1 ZINC000144260149 KG Annotated Anodyne COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(C)C)ccc1OC ZINC000144274339 KG Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccc(C(=O)N4CCCC4)cc3)cc2s1 ZINC000144280294 KG Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccc(C(=O)N4CCCC4)cc3)cc2s1 ZINC000144280486 KG Annotated Anodyne CN(CCO)[C@@H]1Cc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cc2NC1=O ZINC000144296726 KG Annotated Anodyne CN(CCO)[C@H]1Cc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cc2NC1=O ZINC000144296946 KG Annotated Anodyne N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)nc2c1 ZINC000144324198 KG Annotated Anodyne Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCc3nnn[nH]3)cc2NC(=O)c2coc(C3CC3)n2)CC1 ZINC000144428870 KG Annotated Anodyne Cc1ccccc1N1CCN(c2ccc(C(=O)N[C@@H]3CCC[C@@H](O)[C@H]3O)cc2NC(=O)c2coc(C3CC3)n2)CC1 ZINC000144455768 KG Annotated Anodyne N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)nc2c1 ZINC000144499463 KG Annotated Anodyne C=C[C@H]1CC[C@H]2[C@@H]3CC(=O)c4c(ccc(O[C@H]5O[C@@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]5O)c4O)[C@H]3CC[C@@]21C ZINC000144546834 KG Annotated Mild NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccccc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000144613627 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccccc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000144613761 KG Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2C[C@H]4C[C@H]4C2)CC3)cn1 ZINC000144670247 KG Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H](N2C[C@H]4C[C@H]4C2)CC3)cn1 ZINC000144670442 KG Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N2C[C@H]4C[C@H]4C2)CC3)cn1 ZINC000144670647 KG Annotated Anodyne Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N2C[C@H]4C[C@H]4C2)CC3)cn1 ZINC000144670844 KG Annotated Anodyne CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCS(=O)(=O)CC4)nc3)cc(-c3ccccn3)c2s1 ZINC000144676041 KG Annotated Anodyne CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC(O)C4)ccn3)c2s1 ZINC000144687043 KG Annotated Anodyne CC[C@H](O)[C@H](C)[C@H]1O[C@]2(O[C@](O)([C@@H](C)c3oc(C)c(C)c(=O)c3C)[C@@H](C)[C@@H](O)[C@H]2C)[C@H](C)C(=O)[C@@H]1C ZINC000144750203 KG Annotated Anodyne COc1ccc(CC2CCS(=O)(=O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 ZINC000144781877 KG Annotated Anodyne Cn1cnc2cc(-c3ccc([C@@H]4CC[C@@H](N5CCOCC5)CC4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O ZINC000144802571 KG Annotated Anodyne Cn1cc(-c2cc(OCC(=O)N3CCC(CO)CC3)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 ZINC000144850421 KG Annotated Anodyne Cn1cc(-c2cc(OCC(=O)N3CCC(CO)CC3)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 ZINC000144850640 KG Annotated Anodyne CC1=CC(=O)[C@H]2[C@@H](C)C(=O)[C@H]3[C@@](C)(C=C4N(C[C@@H]5C[C@H](C)C(=O)O5)C(=O)CC[C@@]4(C)[C@]34COC(=O)C4)[C@@H]2C1 ZINC000144945885 KG Annotated Mild O=C(NCC#Cc1ccc2nccc(OC[C@@H]3CCCNC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000144976333 KG Annotated Mild CN(C)CCCOc1ccnc2ccc(C#CCNC(=O)c3cccn([C@@H](CO)c4ccc(F)c(F)c4)c3=O)cc12 ZINC000144976574 KG Annotated Mild O=C(NCC#Cc1ccc2nccc(OC[C@H]3CCCO3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000144976841 KG Annotated Mild O=C(NCC#Cc1ccc2ncnc(NC[C@@H](O)c3ccccc3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000144980872 KG Annotated Mild C[C@@H]1CN(C)CC[C@@H]1Nc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000144981607 KG Annotated Mild CN1CC[C@@H](CNc2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1 ZINC000144982259 KG Annotated Mild CC[C@H]1/C=C/[C@H](O)[C@H](C)OC(=O)/C(C)=C\CC(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)CC1)C2=O ZINC000014513613 KG Annotated Mild in-vitro CC[C@@H]1/C=C/[C@H](O)[C@H](C)OC(=O)/C(C)=C\CC(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)CC1)C2=O ZINC000014513615 KG Annotated Mild in-vitro COc1cc(C)c2c(c1C)Oc1c(c(COC(C)=O)c(OC(C)=O)c3c1[C@H](OC(C)=O)OC3=O)OC2=O ZINC000014514382 KG Annotated Anodyne C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C[C@@]12O[C@@H]1[C@H](O)C(COC(=O)C[C@](C)(O)CC(=O)O)=CC2=O ZINC000014584790 KG Annotated Mild in-man endogenous C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C[C@@]12O[C@@H]1[C@H](O)C(COC(=O)C[C@@](C)(O)CC(=O)O)=CC2=O ZINC000014584792 KG Annotated Mild in-man endogenous COc1cc([C@@H]2O[C@H](c3cc(OC)c4c(c3)OCO4)[C@@H](COC(C)=O)[C@@H]2COC(C)=O)cc(OC)c1O ZINC000014616625 KG Annotated Anodyne COc1cc(C[C@H](COC(C)=O)[C@@H](COC(C)=O)Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O ZINC000014616701 KG Annotated Anodyne in-vitro biogenic C=CCCCCCCCCCC[C@]1(O)C(SCCNC(=N)N)=CC2=[N+]1CCCN2CCCCNC(=N)N ZINC000014652833 KG Annotated Mild C=CCCCCCCCCCC[C@@]1(O)[C@H](SCCN=C(N)N)CC2=[N+]1CCCN2CCCCCN=C(N)N ZINC000014652842 KG Annotated Mild COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@@]2(O)[C@@H](O)[C@@H](C(=O)N(C)C)[C@@H]3c2ccccc2)cc1 ZINC000014687552 KG Annotated Anodyne CN(C)CCCOc1c(I)cc(CC[N+](C)(C)C)cc1I ZINC000014824597 KG Annotated Bother O=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCCO ZINC000014907383 KG Annotated Anodyne C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@@H](C)[C@@H](O)[C@@](C)(O)[C@@H]3O)c21 ZINC000014926756 KG Annotated Bother C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@H](C)[C@@H](O)[C@@](C)(O)[C@@H]3O)c21 ZINC000014926758 KG Annotated Bother CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942863 KG Annotated Anodyne CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942864 KG Annotated Anodyne CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942865 KG Annotated Anodyne CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942866 KG Annotated Anodyne CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1 ZINC000014943521 KG Annotated Anodyne CCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1 ZINC000014943525 KG Annotated Anodyne Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1 ZINC000014944434 KG Annotated Reactive Cn1cnc(S(=O)(=O)N2CCn3c4c(cccc4c4c5c(c6c7ccccc7[nH]c6c43)C(=O)NC5=O)C2)c1 ZINC000014945565 KG Annotated Bother COC(=O)C[C@@H](NC[C@@H]1Cc2cccc3c4c5c(c6c7ccc(F)cc7[nH]c6c4n(c23)C1)C(=O)NC5=O)C(=O)OC ZINC000014945626 KG Annotated Bother COC(=O)C[C@H](NC[C@@H]1Cc2cccc3c4c5c(c6c7ccc(F)cc7[nH]c6c4n(c23)C1)C(=O)NC5=O)C(=O)OC ZINC000014945627 KG Annotated Bother COC(=O)C[C@@H](NC[C@H]1Cc2cccc3c4c5c(c6c7ccc(F)cc7[nH]c6c4n(c23)C1)C(=O)NC5=O)C(=O)OC ZINC000014945628 KG Annotated Bother COC(=O)C[C@H](NC[C@H]1Cc2cccc3c4c5c(c6c7ccc(F)cc7[nH]c6c4n(c23)C1)C(=O)NC5=O)C(=O)OC ZINC000014945629 KG Annotated Bother O=C1N(CC2CC2)[C@H](Cc2ccc3c(c2)OCCO3)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3c(c2)OCCO3)N1CC1CC1 ZINC000014945751 KG Annotated Anodyne CSCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](CCSC)N(Cc2ccc(CO)cc2)C(=O)N1Cc1ccc(CO)cc1 ZINC000014945770 KG Annotated Anodyne COCCOCCOCCOCCN(C)S(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1 ZINC000014945910 KG Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(O)cc1)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000014946346 KG Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2c(c1)OCO2)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000014946347 KG Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2c(c1)OCCO2)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000014946348 KG Annotated Anodyne CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@@]1(C)C(=O)Nc2ccccc21 ZINC000014946406 KG Annotated Anodyne CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@]1(C)C(=O)Nc2ccccc21 ZINC000014946407 KG Annotated Anodyne COc1ccc2c(c1)[C@](C)(N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)C(=O)N2 ZINC000014946414 KG Annotated Anodyne COc1ccc2c(c1)[C@@](C)(N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)C(=O)N2 ZINC000014946415 KG Annotated Anodyne CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@@]1(C)C(=O)N(C)c2ccccc21 ZINC000014946416 KG Annotated Anodyne CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@]1(C)C(=O)N(C)c2ccccc21 ZINC000014946417 KG Annotated Anodyne C=CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@@]1(CC=C)C(=O)Nc2ccccc21 ZINC000014946418 KG Annotated Mild C=CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@]1(CC=C)C(=O)Nc2ccccc21 ZINC000014946419 KG Annotated Mild O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCC[C@@]12C(=O)Nc1ccccc12)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000014946428 KG Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCC[C@]12C(=O)Nc1ccccc12)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000014946429 KG Annotated Anodyne C[C@@H](C(=O)N(CCC#N)C1CCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014949964 KG Annotated Mild CCN(Cc1ccncc1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014949974 KG Annotated Anodyne CC(C)N(CCN1CCCCC1)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950041 KG Annotated Anodyne CC(C)N(CCN1C=CC=CC=C1)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950084 KG Annotated Anodyne CN(C)Cc1nccn1-c1ccc(-n2c(O)nc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3c2=O)c(F)c1 ZINC000014951293 KG Annotated Anodyne Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccn2)c1 ZINC000014952252 KG Annotated Anodyne Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1 ZINC000014952262 KG Annotated Mild Cn1cnc(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000014952311 KG Annotated Mild Cn1cnc(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000014952316 KG Annotated Mild Cn1cncc1CN1C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)Cc2ccc(F)cc2)Cc2cc(C#N)ccc21 ZINC000014952369 KG Annotated Mild Cn1cncc1CN1C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)Cc2ccc(F)cc2)Cc2cc(C#N)ccc21 ZINC000014952374 KG Annotated Mild COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](CCC#N)OC[C@@H]2Cc2ccccc2)cc1 ZINC000014953667 KG Annotated Mild CC(=O)O[C@H]1/C=C\[C@@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000014953866 KG Annotated Anodyne CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C[C@@H]2C(=O)C(=O)C(COC(=O)C[C@@](C)(O)CC(=O)O)=C[C@@]21O ZINC000014956050 KG Annotated Mild CSCC[C@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)c2nc(oc2C)[C@@H](C)NC(=O)c2csc1n2 ZINC000014959918 KG Annotated Anodyne CCCC[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1 ZINC000014961854 KG Annotated Anodyne C[C@](O)(CS(=O)(=O)c1ccc(NC(=O)CBr)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000014968630 KG Annotated Reactive CCN(CC)Cc1ccccc1N1CCC(N2CCc3c(C(N)=O)nn(-c4ccc(OC)cc4)c3C2=O)CC1 ZINC000014969593 KG Annotated Anodyne Cc1nn(-c2ccc(S(=O)(=O)O)cc2)c(O)c1/N=N/c1cc(Cl)cc(S(=O)(=O)O)c1C(=O)O ZINC000014979139 KG Annotated Clean CCOC(=O)C[C@@H](NC(=S)NC(=O)c1ccccc1)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000014979675 KG Annotated Anodyne CCOC(=O)C[C@H](NC(=S)NC(=O)c1ccccc1)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000014979677 KG Annotated Anodyne CCOC(=O)C[C@@H](NC(=S)NC(=O)c1ccccc1)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000014979680 KG Annotated Anodyne CCOC(=O)C[C@H](NC(=S)NC(=O)c1ccccc1)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000014979681 KG Annotated Anodyne COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)cc4)cc3o2)cc1 ZINC000014980334 KG Annotated Anodyne CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(/N=C(\N)c4cc5ccccc5cn4)cn3C)cn2C)cn1C ZINC000145132331 KG Annotated Mild COc1cc(F)c2nccc([C@@H](O)CN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)[C@@H](F)C3)c2c1 ZINC000145297647 KG Annotated Anodyne COc1cc(F)c2nccc([C@@H](O)CN3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)[C@@H](F)C3)c2c1 ZINC000145297881 KG Annotated Anodyne CC/C=C\C/C=C\C[C@]1(O)C=C(Cl)C(=O)[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O ZINC000145328425 KG Annotated Mild CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000145443750 KG Annotated Anodyne CC(C)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 ZINC000145452869 KG Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(=O)(=O)Nc1ccccc1)c1nc2ccc(-c3ccnc(F)c3)cc2s1 ZINC000145454185 KG Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(=O)(=O)Nc1ccccc1)c1nc2ccc(-c3ccnc(F)c3)cc2s1 ZINC000145454392 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccccc3)cc2s1)S(=O)(=O)Cc1ccccc1 ZINC000145473452 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccccc3)cc2s1)S(=O)(=O)Cc1ccccc1 ZINC000145473666 KG Annotated Anodyne Cc1nnc(CNC(=O)[C@@H](c2nc3ccc(-c4ccc(C(=O)N5CC(F)(F)C5)cc4)cc3s2)S(C)(=O)=O)o1 ZINC000145502552 KG Annotated Anodyne Cc1nnc(CNC(=O)[C@H](c2nc3ccc(-c4ccc(C(=O)N5CC(F)(F)C5)cc4)cc3s2)S(C)(=O)=O)o1 ZINC000145502779 KG Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccc(C(=O)N(C)C)c(F)c3)cc2s1 ZINC000145503005 KG Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccc(C(=O)N(C)C)c(F)c3)cc2s1 ZINC000145503223 KG Annotated Anodyne CC(C)S(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2c(F)cc(-c3cccc(C(=O)OC(C)(C)C)c3)cc2s1 ZINC000145510769 KG Annotated Anodyne CC(C)S(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2c(F)cc(-c3cccc(C(=O)OC(C)(C)C)c3)cc2s1 ZINC000145510981 KG Annotated Anodyne Cc1cc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc3ccccc3)sc2cc1-c1ccc(C(=O)O)cc1 ZINC000145523933 KG Annotated Anodyne Cc1cc2nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc3ccccc3)sc2cc1-c1ccc(C(=O)O)cc1 ZINC000145524131 KG Annotated Anodyne CC(C)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 ZINC000145524193 KG Annotated Anodyne O=C(O)c1ccc(NC(=O)[C@H]2c3cccnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1 ZINC000145860708 KG Annotated Anodyne O=C(O)c1ccc(NC(=O)[C@@H]2c3cccnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1 ZINC000145860902 KG Annotated Anodyne O=C(O)c1ccc(NC(=O)[C@@H]2c3ccccc3CCN2C(=O)C#Cc2cc(Cl)ccc2-n2cnnn2)cc1 ZINC000145864492 KG Annotated Anodyne Cc1cc(O)c2c(c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@H]1C)O3)O[C@](C)([C@@H]1OC(=O)C[C@H]1O)CC2=O ZINC000145969218 KG Annotated Anodyne CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@]2(O[C@H]1OC)[C@H](O)[C@H](Cl)C(=O)[C@H](Cl)[C@H]2O ZINC000146441609 KG Annotated Reactive CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)C[C@@H](CC(=O)O)O2)O[C@@H]1C ZINC000146741724 KG Annotated Anodyne C=C1C[C@@H](CC(=O)O)O[C@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)[C@H]1O ZINC000146835584 KG Annotated Mild CC(=O)OC[C@@]1(O)C[C@@H](CC(=O)O)O[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)C1 ZINC000146840234 KG Annotated Anodyne O=C1CN(c2ccc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)nn2)CCN1 ZINC000146952603 KG Annotated Anodyne O=C1CN(c2ncc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CCN1 ZINC000147076057 KG Annotated Anodyne CC1=C[C@@H]2C[C@]3(O)[C@@H]4C[C@]5(O)C=C6C=CC(=O)OC(C)(C)[C@@H]6CC[C@H]5[C@]4(C)C[C@H]4O[C@]43[C@H](C)[C@@H]2OC1=O ZINC000147265514 KG Annotated Anodyne Cc1[nH]c2cc([C@@H]3CCCCN3C(=O)c3cc(Br)ccc3NS(C)(=O)=O)nn2c(=O)c1C ZINC000147378873 KG Annotated Anodyne COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(CCCO)cc4[C@H]3CO)cc2OC)ccc1O ZINC000147450926 KG Annotated Anodyne Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](O)C1 ZINC000147478307 KG Annotated Anodyne Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@@H](O)C1 ZINC000147480431 KG Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)CC(C)C)/C(C)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000147522164 KG Annotated Mild COC(=O)C[C@@]1(C(=O)O[C@@H]2C(OC)=C[C@]34CCCN3CCc3cc5c(cc3[C@H]24)OCO5)CCC(C)(C)O1 ZINC000147608355 KG Annotated Anodyne CC(C)[C@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1 ZINC000147684284 KG Annotated Anodyne CC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1 ZINC000147684509 KG Annotated Anodyne CC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C(F)(F)F ZINC000147702533 KG Annotated Anodyne CC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F ZINC000147745669 KG Annotated Anodyne CC(C)[C@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc([C@@H](C)O)c(C(F)(F)F)n1 ZINC000147825212 KG Annotated Anodyne CC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc([C@@H](C)O)c(C(F)(F)F)n1 ZINC000147825384 KG Annotated Anodyne CC(=O)c1cn(CC(=O)N2C[C@@H](N(C)C)[C@H](F)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 ZINC000147978575 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12)C(=O)OC(C)(C)C ZINC000147984993 KG Annotated Anodyne COc1ccc(CN2CCN(C)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1 ZINC000148029717 KG Annotated Anodyne Cc1ccc(C(=O)Nc2cc(C(C)(C)C)n[nH]2)cc1Nc1ncnc2c(N)nc(N3C[C@H]4C[C@@H]3CN4C)nc12 ZINC000148038782 KG Annotated Anodyne C/C(=C/Cc1c(O)c(O)cc2oc3c(C[C@H](O)C(C)(C)O)c4c(c(O)c3c(=O)c12)C=CC(C)(C)O4)CO ZINC000148113739 KG Annotated Clean Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1Nc1ncnc2cnc(N3CCNCC3)nc12 ZINC000148251250 KG Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CCN([C@@H](C)COC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148269414 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN([C@H](C)COC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148269621 KG Annotated Mild Cn1nc(C(C)(C)C)cc1NC(=O)c1ccc(F)c(Nc2ncnc3cnc(N4CCOCC4)nc23)c1 ZINC000148271481 KG Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148351567 KG Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C[C@@H](C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148423326 KG Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C[C@H](C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148423572 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4cc(C)no4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148499713 KG Annotated Mild CCOC(=O)N1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2F)CC1 ZINC000148517444 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148523486 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000148527850 KG Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148608222 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148619276 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C[C@@H]4CCCN(C)C4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148626541 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C[C@H]4CCCN(C)C4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148626702 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000148628995 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148636917 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N[C@@H]3CCN(C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148639073 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N[C@H]3CCN(C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148639224 KG Annotated Mild CCc1ncnc(-c2cc(Cl)c(C(=O)N3CCN(C=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148663561 KG Annotated Mild CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(CCCS(C)(=O)=O)CC3)c(F)c2)cn1 ZINC000148676609 KG Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@@H]4CCC[C@@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148685019 KG Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@H]4CCC[C@@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148685226 KG Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@@H]4CCC[C@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148685436 KG Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@H]4CCC[C@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148685631 KG Annotated Mild CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)CN1c1cc(C)nn1C1CCC1)C(=O)C(=O)NC1CC1 ZINC000148699175 KG Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ncon4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148710906 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148726594 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000148734236 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C[C@@H]4CCCO4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C ZINC000148805314 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C[C@H]4CCCO4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C ZINC000148805555 KG Annotated Mild CCOC(=O)N1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2OC)CC1 ZINC000148821429 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148838888 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148873848 KG Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCCS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148875550 KG Annotated Mild COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CO)c2)c1 ZINC000148934887 KG Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CCN(C[C@@H]4CCCO4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148953649 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C[C@H]4CCCO4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148953872 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148975658 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148976338 KG Annotated Mild O=C(CNc1nncc2ccc(C(F)(F)F)cc12)NC1CN([C@@H]2CC[C@@](O)(c3cncs3)CC2)C1 ZINC000149109105 KG Annotated Anodyne COC(=O)c1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 ZINC000149121749 KG Annotated Anodyne O=C(CNc1nccc2ncc(C(F)(F)F)cc12)NC1CN([C@@H]2CC[C@@](O)(c3cncs3)CC2)C1 ZINC000149125054 KG Annotated Anodyne CN(C)c1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1F ZINC000149134312 KG Annotated Anodyne O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@@H]2CC[C@@](O)(c3nccs3)CC2)C1 ZINC000149139402 KG Annotated Anodyne COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc2cc1F ZINC000149172398 KG Annotated Anodyne C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1S(=O)(=O)CCO ZINC000149176844 KG Annotated Anodyne CNS(=O)(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)[C@@]1(C)CCN1C(=O)Cc1cc(C)cc(C)c1 ZINC000149205042 KG Annotated Anodyne CNS(=O)(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)[C@]1(C)CCN1C(=O)Cc1cc(C)cc(C)c1 ZINC000149205263 KG Annotated Anodyne CN(C)c1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 ZINC000149206234 KG Annotated Anodyne COCCNC(=O)COc1ccccc1-c1nc(N(CC(=O)NCCOC)c2ccc3[nH]ncc3c2)c2ccccc2n1 ZINC000149320756 KG Annotated Anodyne Cn1c(OC2CCN(c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)CC2)nc(-c2ccncn2)cc1=O ZINC000149418394 KG Annotated Anodyne C[C@H]1C(=O)N2[C@@H](C[C@]3(c4c[nH]c5ccccc45)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@H]23)C(=O)N1C ZINC000149449585 KG Annotated Anodyne C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3cn(C4CCC4)cn3)n[nH]c2C1(C)C ZINC000149485071 KG Annotated Anodyne C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3coc(C4CC4)n3)n[nH]c2C1(C)C ZINC000149490480 KG Annotated Anodyne C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3ccc(C#N)cc3)n[nH]c2C1(C)C ZINC000149495573 KG Annotated Anodyne CC1=C[C@@H]2CC3=C([C@H](C)[C@@H]2OC1=O)[C@H](O)C[C@@]1(C)[C@@H]2CC[C@H]4C(C)(C)OC(=O)C=C[C@]45O[C@@H]5[C@@]2(O)C[C@@H]31 ZINC000149506105 KG Annotated Anodyne C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3ccc(Cl)cn3)n[nH]c2C1(C)C ZINC000149530510 KG Annotated Anodyne CC1=CC2=C[C@@]3(O)[C@@H]4C[C@]5(O)C=C6C=CC(=O)OC(C)(C)[C@@H]6CC[C@H]5[C@]4(C)C[C@@H]4O[C@@]43[C@H](C)[C@@H]2OC1=O ZINC000149538609 KG Annotated Anodyne Cc1nc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)cs1 ZINC000149539962 KG Annotated Anodyne CN1CC[C@@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1 ZINC000149578104 KG Annotated Mild CN(C)CCCn1cnc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21 ZINC000149578763 KG Annotated Mild Cn1c(CF)nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21 ZINC000149589620 KG Annotated Mild CC(=O)O[C@@H]1C[C@]2(O)C[C@]34OC(=O)C[C@H]3OC(C)(C)[C@@H]4CC[C@H]2[C@]23O[C@H]2C[C@H]([C@@H](C)[C@H]2CC=C(C)C(=O)O2)[C@@]13C ZINC000149689897 KG Annotated Anodyne O=C(OCCS(=O)(=O)c1ccccc1)N1c2ccc(OCCO)cc2[C@@]23O[C@]24CCC[C@H]3C#C/C=C\C#C[C@H]14 ZINC000001534144 KG Annotated Mild COC1=CC(=O)c2c(cc(COP(=O)(N(C)CCBr)N(C)CCBr)n2C)C1=O ZINC000001550115 KG Annotated Reactive C/C=C/C=C/c1cc2cc3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)C(OC)=CC3=O ZINC000001567821 KG Annotated Mild in-vitro CC(=O)O[C@H]1CO[C@@H](n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000001626066 KG Annotated Anodyne COc1cc([C@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@@H]2C)OCO4)cc(OC)c1O ZINC000001644286 KG Annotated Anodyne O=C(n1c(=O)n(-c2ccc(Cl)cc2)c(=O)n1C(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl ZINC000001645253 KG Annotated Anodyne Cc1cc(Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c2ccccc2n1 ZINC000001649348 KG Annotated Anodyne CN(CC(=O)N1C[C@@H](CCl)c2ccc([N+](=O)[O-])cc21)CC(=O)N1C[C@@H](CCl)c2ccc([N+](=O)[O-])cc21 ZINC000001653936 KG Annotated Reactive CN(CC(=O)N1C[C@@H](CCl)c2ccc([N+](=O)[O-])cc21)CC(=O)N1C[C@H](CCl)c2ccc([N+](=O)[O-])cc21 ZINC000001653937 KG Annotated Reactive CN(CC(=O)N1C[C@H](CCl)c2ccc([N+](=O)[O-])cc21)CC(=O)N1C[C@H](CCl)c2ccc([N+](=O)[O-])cc21 ZINC000001653939 KG Annotated Reactive CN(CCCNC(=O)c1nn(C)c2c1Cc1ccccc1-2)CCCNC(=O)c1nn(C)c2c1Cc1ccccc1-2 ZINC000001658500 KG Annotated Anodyne Cc1cc(C)c2c(=O)n(C[C@@H](O)CN(Cc3ccccc3)C[C@@H](O)Cn3sc4nc(C)cc(C)c4c3=O)sc2n1 ZINC000001659365 KG Annotated Anodyne Cc1cc(C)c2c(=O)n(C[C@@H](O)CN(Cc3ccccc3)C[C@H](O)Cn3sc4nc(C)cc(C)c4c3=O)sc2n1 ZINC000001659366 KG Annotated Anodyne Cc1cc(C)c2c(=O)n(C[C@H](O)CN(Cc3ccccc3)C[C@@H](O)Cn3sc4nc(C)cc(C)c4c3=O)sc2n1 ZINC000001659367 KG Annotated Anodyne O=C(CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1)NN1C(=O)c2ccccc2C1=O ZINC000001660380 KG Annotated Anodyne COC1=CC(=O)c2c(c(COP(=O)(N(C)CCBr)N(C)CCBr)cn2C)C1=O ZINC000001662554 KG Annotated Reactive CCOC(=O)CC[C@@H](C(=O)OCC)n1nc2ccc(Nc3c(C)[n+]([O-])c4ccc(Cl)cc4[n+]3[O-])cc2n1 ZINC000001662665 KG Annotated Anodyne CCOC(=O)CC[C@@H](C(=O)OCC)n1nc2ccc(Nc3c(C)[n+]([O-])c4cc(Cl)ccc4[n+]3[O-])cc2n1 ZINC000001662666 KG Annotated Anodyne CCOC(=O)CC[C@@H](C(=O)OCC)n1nnc2cc(Nc3c(C)[n+]([O-])c4ccc(Cl)cc4[n+]3[O-])ccc21 ZINC000001662667 KG Annotated Anodyne CCOC(=O)CC[C@@H](C(=O)OCC)n1nnc2cc(Nc3c(C)[n+]([O-])c4cc(Cl)ccc4[n+]3[O-])ccc21 ZINC000001662668 KG Annotated Anodyne CCOC(=O)CC[C@@H](C(=O)OCC)n1nnc2ccc(Nc3c(C)[n+]([O-])c4ccc(Cl)cc4[n+]3[O-])cc21 ZINC000001662669 KG Annotated Anodyne CCOC(=O)CC[C@@H](C(=O)OCC)n1nnc2ccc(Nc3c(C)[n+]([O-])c4cc(Cl)ccc4[n+]3[O-])cc21 ZINC000001662670 KG Annotated Anodyne COc1cc(Cn2c3c(c4c(C(=O)NCCN(C)C)c(O)ccc42)C(=O)c2ccccc2C3=O)cc(OC)c1 ZINC000001663197 KG Annotated Clean NS(=O)(=O)c1ccc(-n2c(-c3cccs3)nc3ccc(I)cc3c2=O)cc1 ZINC000001663523 KG Annotated Anodyne O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Br)c2)[C@H]1C(=O)c1cc2ccccc2o1 ZINC000001785569 KG Annotated Anodyne O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Br)c2)[C@@H]1C(=O)c1cc2ccccc2o1 ZINC000001785573 KG Annotated Anodyne COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Br)c3)oc12 ZINC000001835490 KG Annotated Anodyne COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Br)c3)oc12 ZINC000001835491 KG Annotated Anodyne COc1cc([C@@H]2Oc3c(c(OC)cc4c(=O)c5c(OC)cc(O)cc5oc34)O[C@H]2CO)cc(OC)c1O ZINC000015253185 KG Annotated Bother COC(=O)C[C@](O)(CCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4 ZINC000015267558 KG Annotated Anodyne CC(C)[C@H]1CN(CCN2CC[C@H](F)C2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 ZINC000150329076 KG Annotated Anodyne O=C1C=CC2=C(c3ccc(NC(=S)NCCOCCOCCOCCOCCOCCOCCC(=O)O)cc3C(=O)O)c3ccc(O)cc3CC2=C1 ZINC000150338797 KG Annotated Mild O=C1C=CC2=C(c3ccc(NC(=S)NCCOCCOCCOCCOCCC(=O)O)cc3C(=O)O)c3ccc(O)cc3CC2=C1 ZINC000150338798 KG Annotated Mild CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000150338983 KG Annotated Anodyne in-man C[C@@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000150339172 KG Annotated Mild C[C@@H]1C[C@H]2[C@@H]3CC[C@@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000150339177 KG Annotated Mild C[C@H]1C[C@H]2[C@@H]3CC[C@@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000150339179 KG Annotated Mild C[C@@]1(CC(=O)O)/C2=C/c3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)CC(=N2)[C@H]1CCC(=O)O ZINC000150339492 KG Annotated Anodyne in-vitro metabolite C/C=C(\C)C(=O)O[C@H]1[C@@H](O)C[C@@H](c2ccc3c(c2O)C(O)=C2C(=O)[C@@]4(OC)C(O)=C(C(N)=O)C(=O)[C@@H](OC(=O)c5ccccc5O)[C@H]4C[C@@H]2[C@@]3(C)OC)O[C@H]1C ZINC000150339636 KG Annotated Mild in-vitro C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)C[C@@H](c2ccc3c(c2O)C(O)=C2C(=O)[C@@]4(OC)C(O)=C(C(N)=O)C(=O)[C@@H](OC(=O)c5ccccc5O)[C@H]4C[C@@H]2[C@@]3(C)OC)O[C@H]1C ZINC000150339638 KG Annotated Mild in-vitro C/C=C(\C)C(=O)O[C@H]1[C@@H](O)C[C@@H](c2ccc3c(c2O)C(O)=C2C(=O)[C@@]4(OC)C(O)=C(C(N)=O)C(=O)[C@@H](OC(=O)c5ccccc5O)[C@H]4C[C@@H]2[C@@]3(C)OC)O[C@@H]1C ZINC000150339639 KG Annotated Mild in-vitro C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)C[C@@H](c2ccc3c(c2O)C(O)=C2C(=O)[C@@]4(OC)C(O)=C(C(N)=O)C(=O)[C@@H](OC(=O)c5ccccc5O)[C@H]4C[C@@H]2[C@@]3(C)OC)O[C@@H]1C ZINC000150339641 KG Annotated Mild in-vitro CC(=O)Nc1c([131I])c(NC(C)=O)c([131I])c(C(=O)O)c1[131I] ZINC000150340266 KG Annotated Anodyne in-man O=C(Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c3c(O)c(=O)cc([C@H]4Oc5cc(O)cc(O)c5C[C@H]4O)cc13)[C@H](O)C2)c1cc(O)c(O)c(O)c1 ZINC000150340937 KG Annotated Clean O=C(Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c3c(O)c(=O)cc([C@@H]4Oc5cc(O)cc(O)c5C[C@H]4O)cc13)[C@H](O)C2)c1cc(O)c(O)c(O)c1 ZINC000150340938 KG Annotated Clean CCCCC[C@@H]1CC[C@@H](NC)C[C@H]1OC[C@@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@H]2C)[C@@]31CN(C(=N)NC)C=C[C@@H]1CNCCO ZINC000150342088 KG Annotated Anodyne in-vitro biogenic CCCCC[C@@H]1CC[C@@H](O)C[C@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@H]2C)[C@@]31CN(C(=N)NC)C=C[C@@H]1CNCCO ZINC000150342098 KG Annotated Anodyne in-vitro biogenic CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@H]1CC3=C(C(=O)O)[C@](O)(CO[C@H]4CCC[C@H](NC)C4)C[C@]32[C@H](C)C[C@@H]1Cc1ccccc1 ZINC000150342105 KG Annotated Anodyne in-vitro biogenic CN[C@H]1CCC[C@H](OC[C@]2(O)C[C@@]34C(=C2C(=O)O)C[C@@H](CC[C@H]3C)[C@@]42CN(C(=N)NC3CCCCC3)C=C[C@@H]2CNCCO)C1 ZINC000150342110 KG Annotated Anodyne in-vitro biogenic CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(CO[C@H]2CCC[C@](O)(Cc4ccccc4)C2)C(C(=O)O)=C3C1 ZINC000150342116 KG Annotated Anodyne in-vitro biogenic CCc1cccc(CCOc2c(O)c(OC)c3c(c2O)C(=O)O[C@@H](O)[C@@]2(CC3)O[C@H]3Oc4c(OCNC(=N)NCCCCO)cc(C(=O)O)c5c4C[C@@H](C#CC[C@](O)([C@@H]2O)[C@H]3O)[C@H](CC(C)C)[C@H](C)N5)c1 ZINC000150342362 KG Annotated Mild in-vitro biogenic CCc1cccc(CCOc2c(O)c(OC)c3c(c2O)C(=O)O[C@@H](O)[C@@]2(CC3)O[C@H]3Oc4c(OCNC(=N)NC)cc(C(=O)O)c5c4C[C@@H](C#CC[C@](O)([C@@H]2O)[C@H]3O)[C@@H](CC(C)C)[C@H](C)N5)c1 ZINC000150342365 KG Annotated Mild in-vitro biogenic CNCO[C@]12Cc3c4c(c5c(c3O[C@@H]1c1cc(CCCO)c(O)c(c1)OCCC#C[C@@H]2NCNC[C@H](C)O)CC[C@H](CO)O5)-c1ccc(O)cc1[C@@H](Cc1ccc2c(c1)=C[CH+]N=2)C4 ZINC000150343076 KG Annotated Mild in-vitro biogenic C=C[C@@H]1C[C@@]12NC(=O)[C@@H]1C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN(C)C1=O)CCCCCCCNc1ccc(F)cc1S(=O)(=O)NC2=O ZINC000150343232 KG Annotated Mild Cc1cc(O)c2c(c1)C(=O)c1c(c3c4c5c(nccc15)NC[C@@H](O)[C@]1(CCCC15CCCC5)C1=C[C@@]5(O[C@@](CC4)(O3)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)N(CC(C)C)N1)C2=O ZINC000150343388 KG Annotated Clean in-vitro biogenic C[C@H](C/C=C/c1ccccc1)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c(C(N)=O)[o+]c3c2)O[C@@]2(C(=O)O)C=CC(=O)[C@]1(O)[C@@H]2O)CC1=C[CH+]N=C1 ZINC000150344016 KG Annotated Mild in-vitro biogenic CNCC[C@H](C/C=C/c1ccccc1)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c(C(N)=O)[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 ZINC000150344275 KG Annotated Mild in-vitro biogenic C[C@H](C/C=C/c1ccccc1)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c(C(N)=O)[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 ZINC000150344284 KG Annotated Mild in-vitro biogenic CCCCCC[C@H](C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c(C(N)=O)[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 ZINC000150344406 KG Annotated Mild in-vitro biogenic CC(C)CCC[C@H](C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c(C(N)=O)[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 ZINC000150344408 KG Annotated Mild in-vitro biogenic CNCC1=CC2=C([C@H]3/C=C/c4c(OC)cc5cc(C6CCCC6)c(C(=O)CN6Cc7c(CNC)cccc7C6=O)c(O)c5c4O[C@H]4O[C@H](CO3)[C@@H](O)[C@H](O)[C@]4(O)CO)C=N[C+]2C=C1 ZINC000150344848 KG Annotated Mild in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CCSS[C@H](Cc1ccccc1)[C@@H]1C[C@@H](N)C=C[C@@]1(O)[C@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000150344980 KG Annotated Reactive in-vitro biogenic CC(=O)Oc1cc(CO)c2c3c1/C=C/c1cccc(c1)C[C@H](O)CC[C@@H](N)C#CCc1c(O[C@H]4O[C@@H](C)[C@@H](O)C(O)(O)[C@H]4O)c(Cc4ccc5c(c4C=O)[C@@]4(O)CCC[C@H]4CC5)c(O)c(c1C3=O)C2=O ZINC000150345381 KG Annotated Mild in-vitro biogenic NC(=O)C[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(C(C(=O)O)C(=O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O ZINC000150345391 KG Annotated Anodyne CC(=O)Oc1cc(CO)c2c3c1/C=C/c1cccc(c1)C[C@H](O)CC[C@@H](N)C#CCc1c(O[C@H]4O[C@@H](C)[C@@H](O)C(O)(O)[C@H]4O)c(Cc4cccc(C5(O)CCCC5)c4C=O)c(O)c(c1C3=O)C2=O ZINC000150345392 KG Annotated Mild in-vitro biogenic NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(C(C(=O)O)C(=O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O ZINC000150345393 KG Annotated Anodyne CC(=O)Oc1cc(CO)c2c3c1/C=C/c1cccc(c1)C[C@@H](O)CC[C@@H](N)C#CCc1c(O[C@H]4O[C@@H](C)[C@@H](O)C(O)(O)[C@H]4O)c(Cc4cccc(C5(O)CCCCC5)c4C=O)c(O)c(c1C3=O)C2=O ZINC000150345406 KG Annotated Mild in-vitro biogenic CNC[C@H]1CC[C@@](O)(c2cccc(Cc3c(O)c4c5c(c3O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)CC#C[C@H](N)CC[C@@H](O)Cc3cccc(c3)/C=C/c3c(OC(C)=O)cc(CO)c(c3C5=O)C4=O)c2C=O)C1 ZINC000150345413 KG Annotated Mild in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(C[C@H](O)CCCN)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(C4(O)CCCC4)c3C=O)c(O)c1C2=O ZINC000150345435 KG Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(C[C@H](O)CCCN)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(C4(O)CCCCC4)c3C=O)c(O)c1C2=O ZINC000150345438 KG Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(CCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(C4(O)CCCCC4)c3C=O)c(O)c1C2=O ZINC000150345450 KG Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(C[C@H](O)CCCN)c1)C(=O)c1cc(O[C@H]3O[C@@H](C4CCCC4)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O ZINC000150345468 KG Annotated Clean in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)[C@]2(CC=C[C@H]([C@@H]4CNC(=O)C4)C2)O3)C=C2N=CC=C21 ZINC000150345565 KG Annotated Reactive in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)[C@]2(CCC[C@@H]([C@@H]4CNC(=O)C4)C2)O3)C=C2N=CC=C21 ZINC000150345566 KG Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@]1(C[C@@H]([C@H]2CNC(=O)C2)C=C[C@@H]1CNC1CCCC1)[C@H](OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000150345571 KG Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@](C)(CC[C@H]1CNC(=O)C12CCCC2)[C@H](OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000150345587 KG Annotated Reactive in-vitro biogenic C/C=C(\CCO)C(=O)O[C@]1(C)[C@@H](CO)C=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@@H]34 ZINC000150345855 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3/C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)C[C@H](C2(O)CCCC2)C[C@H]2CN(CCCOC)CC[C@@H]21)C5)=N[CH+]C=4 ZINC000150345951 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)C[C@H](C2(O)CCCC2)C[C@H]2CN(CCCOC)CC[C@@H]21)C5)=N[CH+]C=4 ZINC000150345954 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2O[C@@H]2CCCC(O)(O)C2)C[C@@H]([C@](C)(O)[C@@H]2CCN(CCCOC)[C@H](CC)C2)O3)O1 ZINC000150345994 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\CCC(=O)[C@H](C3)c3cc4c(cc3CC[C@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@H](CCCO)C=C[C@@H]2CN(CCCOC)CC[C@H]21)C5)=N[CH+]C=4 ZINC000150345998 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)CC=C[C@@H]2[C@H](CC)N(CCCOC)CC[C@@H]21)C5)=N[CH+]C=4 ZINC000150346001 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3/C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)CC=C[C@@H]2[C@H](CC)N(CCCOC)CC[C@@H]21)C5)=N[CH+]C=4 ZINC000150346003 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2/C[C@@H](c3ccc4c(c3)=C[CH+]N=4)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2O[C@@H]2CCC[C@@H](O)C2)C[C@@H]([C@@]2(O)CC=C[C@@H]4CN(CCCOC)CC[C@H]42)O3)O1 ZINC000150346010 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@](C)(O)[C@@H]1CCN(CCCOC)[C@H](CC)C1)C5)=N[CH+]C=4 ZINC000150346018 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3/C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@](C)(O)[C@@H]1CCN(CCCOC)[C@H](CC)C1)C5)=N[CH+]C=4 ZINC000150346020 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2O[C@@H]2CCC[C@@H](O)C2)C[C@@H]([C@@](O)(CCCCO)C2CCN(CCCOC)CC2)O3)O1 ZINC000150346021 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@@H](CO)C(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2O[C@@H]2CCC[C@H](O)C2)C[C@@H]([C@](C)(O)C2CCN(CCCOC)CC2)O3)O1 ZINC000150346022 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\CCC(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@](O)(CCCCO)C1CCN(CCCOC)CC1)C5)=N[CH+]C=4 ZINC000150346037 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)[C@@H]1CCN(CCCOC)[C@H](CC)C1)C3 ZINC000150346055 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@@]1(O)CC=C[C@@H]2CN(CCCOC)CC[C@H]21)C3 ZINC000150346069 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@@]1(O)CCC[C@H]2CN(CCCOC)CC[C@@H]21)C3 ZINC000150346070 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@@H](CO)C(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)[C@@H]1CCN(CCCOC)[C@@H](CC)C1)C3 ZINC000150346075 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@@](O)(CCCCO)C1CCN(CCCOC)CC1)C3 ZINC000150346078 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3/C[C@@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@](C)(O)C1CCCCC1)C5)=N[CH+]C=4 ZINC000150346080 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCN(CCCOC)CC1)C3 ZINC000150346085 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@]1(O)CC=C[C@@H]2CN(CCCOC)CC[C@H]21)C3 ZINC000150346095 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](O)(CCCCO)C1CCN(CCCOC)CC1)C3 ZINC000150346115 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCN(CCCOC)CC1)C3 ZINC000150346117 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCCCC1)C3 ZINC000150346134 KG Annotated Reactive in-vitro biogenic CCCCCC[C@](C)(O)[C@@H]1Cc2c(c(CO)c3c(c2OCCCO)/C(=C2/C[C@H](CO)C(=O)[C@@H](c4ccc5c(c4)=C[CH+]N=5)C2)C(C=O)=C(C(=O)OCC)O3)O1 ZINC000150346163 KG Annotated Reactive in-vitro biogenic CCCCCC[C@](C)(O)[C@@H]1Cc2c(c(CO)c3c(c2OCCCO)/C(=C2\C[C@H](CO)C(=O)[C@@H](c4ccc5c(c4)=C[CH+]N=5)C2)C(C=O)=C(C(=O)OCC)O3)O1 ZINC000150346164 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)C1CCCC1)C3 ZINC000150346172 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)[C@@H]1CCN[C@H](CC)C1)C3 ZINC000150346186 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)C1CCCC1)C3 ZINC000150346223 KG Annotated Mild in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1 ZINC000150346279 KG Annotated Reactive in-vitro biogenic COC(=O)NC(=N)c1ccc(CNC(=O)N2CCN(C(=O)O[C@@H]3CCC[C@H](OC(=O)N4CCN(C(=O)NCCC5CCNCC5)CC4)CCC3)CC2)cc1 ZINC000150347308 KG Annotated Anodyne CNCOc1c2cc3c4c1O[C@H](O)[C@H](C4)[C@H]1C/N=C(\N)N[C@@H](C(C)C)CSS[C@@H]1CC[C@H](C3)[C@@H](O)CC(=O)CCc1ccc(O)c(OCO)c1C#CC2 ZINC000150348370 KG Annotated Reactive in-vitro biogenic CC(C)[C@H]1CSS[C@@H]2CC[C@@H]3Cc4cc(c(O)c5c4C[C@@H]([C@@H](O)O5)[C@H]2C/N=C(\N)N1)CC#Cc1c(ccc(O)c1OCO)CCC(=O)C[C@@H]3O ZINC000150348380 KG Annotated Reactive in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@@]23C#C[C@@H]4CCC[C@]5(CNCCc6cccc(c6)CCNC(=N)N[C@@H]2C=CC[C@H]3O)C[C@H](CCN5)Oc2cc(c(CO)cc2O)C[C@@H]14 ZINC000150348811 KG Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@]2(C#C[C@@H]3CCC[C@H]4C[C@@H](CCN4)Oc4cc(ccc4O)C[C@@H]13)CCN1C[C@@H]3C[C@H](C1)CN(CNC(=N)NC2)C3 ZINC000150348852 KG Annotated Mild in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc(O[C@@H]2CC#C[C@@H](O)c3ccc4c(c3CC3=CN=C5C=[N+]2C=C35)C=CN[C@@H]4N)c(O)cc1O ZINC000150349023 KG Annotated Mild in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(O[C@H]2CC#C[C@H](O)c3ccc4c(c3CC3=CN=C5C=[N+]2C=C35)C=CN[C@@H]4N)c1 ZINC000150349025 KG Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2[C@@H]2[C@@]1(C(=O)O)C=C1C[C@@H](CO)CC[C@]12C1(c2ccccc2O)CCCCC1 ZINC000150350477 KG Annotated Mild in-vitro biogenic CCC1=N[CH+]N=C1Cc1cc(/C=C/C(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3[C@H]3[C@H](C4(c5ccccc5O)CCCCC4)C(CCCO)=C[C@]32C(=O)O)ccc1O ZINC000150350491 KG Annotated Mild in-vitro biogenic C=CC[C@H]1/C=C(\C)CCOC(=O)OC(=O)[C@@H]2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000150350948 KG Annotated Reactive C=CC[C@H]1/C=C(\C)CCOC(=O)OC(=O)[C@H]2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000150350949 KG Annotated Reactive C=C1[C@H](OC(C)=O)C[C@@H](OOC(=O)c2cccnc2)C(C)(C)[C@H]2O[C@H]2[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000150351330 KG Annotated Reactive in-vitro biogenic NC1=N[C+]([C@@H](O)[C@H](CO)Oc2ccc(-c3[cH-]c(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC5)c(O[C@@H]5O[C@H](C(=O)O)[C@]6(O)[C@@H](C7=NC=N[CH+]7)C(Cc7cccc(O)c7)=C[C@@]5(O)[C@@H]6O)cc4[o+]3)cc2)C=C1 ZINC000150351423 KG Annotated Mild in-vitro biogenic NC1=N[C+]([C@@H](O)[C@H](CO)Oc2ccc(-c3[cH-]c(=O)c4c(O)c(O[C@]5(c6cccc(O)c6)CCCC56CCCC6)c(O[C@@H]5O[C@H](C(=O)O)[C@]6(O)[C@H](C7=NC=N[CH+]7)C=C[C@@]5(O)[C@@H]6O)cc4[o+]3)cc2)C=C1 ZINC000150351499 KG Annotated Mild in-vitro biogenic CCc1cc(O)cc(COc2c(O[C@@H]3O[C@H](C(=O)O)[C@]4(O)[C@@H](C5=NC=N[CH+]5)C=C[C@@]3(O)[C@@H]4O)cc3[o+]c(-c4ccc(OCC[C+]5C=CC(N)=N5)cc4)[cH-]c(=O)c3c2O)c1 ZINC000150351567 KG Annotated Mild in-vitro biogenic COc1ccc(-c2[cH-]c(=O)c3c(O)c(O[C@]4(O)CCC[C@H](Cc5ccccc5)C4)c(O[C@@H]4O[C@H](C(=O)O)[C@](O)(CC5=NC=N[CH+]5)[C@@H](O)[C@H]4O)cc3[o+]2)cc1 ZINC000150351638 KG Annotated Mild in-vitro biogenic O=C(O)[C@H]1O[C@@H](Oc2cc3[o+]c(-c4ccc(OC5CCCC5)cc4)[cH-]c(=O)c3c(O)c2OC2(O)CCCCC2)[C@H](O)[C@H](O)[C@@]1(O)CC1=NC=N[CH+]1 ZINC000150351665 KG Annotated Mild in-vitro biogenic NC1=N[C+](CCOc2ccc(-c3[cH-]c(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC5)c(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)cc4[o+]3)cc2)C=C1 ZINC000150351684 KG Annotated Mild in-vitro biogenic COc1ccc(-c2[cH-]c(=O)c3c(O)c(OC4(O)CCCCC4)c(O[C@@H]4O[C@H](C(=O)O)[C@](O)(C5(C6=NC=N[CH+]6)CCCCC5)[C@@H](O)[C@H]4O)cc3[o+]2)cc1 ZINC000150351704 KG Annotated Mild in-vitro biogenic CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150352390 KG Annotated Anodyne in-man endogenous CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150352391 KG Annotated Anodyne in-man endogenous CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150352392 KG Annotated Anodyne in-man endogenous CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150352393 KG Annotated Anodyne in-man endogenous CNCN[C@@](O)(CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@H](CCCCCC14CCCC4)CC(Cc1ccncc1)=C1[C@@H](NC)CCc4ccccc4CC#C[C@@]13C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000150352909 KG Annotated Mild in-vitro biogenic CCc1cc(O)cc(Cc2cc3c(cc2OO[C@@H]2[C@@H](O)[C@H](OCCCO)[C@H]4COC(=O)[C@@H](C(=O)O)C#CC[C@H](NC)[C@H](N)CO[C@@H]2O4)[C@H]2Oc4c(cc5c(c4CC(C)C)OCO5)[C@H]2CO3)c1 ZINC000150353573 KG Annotated Reactive in-vitro biogenic CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc5c(cc4OC[C@H]31)[C@@H](c1cccc(O)c1)/C=C\O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](OCCN)[C@@H]1OO5)O[C@H](CO)O2 ZINC000150353657 KG Annotated Reactive in-vitro biogenic CCc1cc(O)cc([C@@H]2CC[C@@]3(OOc4cc5c(cc42)OC[C@@H]2c4cc6c(c(CC(C)C)c4O[C@H]52)OCO6)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]3OC[C@H](N)CNC)c1 ZINC000150353660 KG Annotated Reactive in-vitro biogenic CNC[C@H](N)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H]2O/C=C\[C@H](c3cccc(O)c3)c3cc4c(cc3OO[C@H]21)[C@H]1Oc2c(cc3c(c2CC(C)C)OCO3)[C@H]1CO4 ZINC000150353682 KG Annotated Reactive in-vitro biogenic CCc1cc(O)cc(Cc2cc3c(cc2OO[C@@H]2[C@@H](O)[C@H](OCCCO)[C@@H](COC(=O)CC(=O)O)O[C@H]2OC[C@H](N)CNC)[C@H]2Oc4c(cc5c(c4CC(C)C)OCO5)[C@H]2CO3)c1 ZINC000150353734 KG Annotated Reactive in-vitro biogenic COC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC[C@H]1C1=NCC(c2ccc(-c3ccc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H]5C[C@@H](O)CN5C(=O)OC)n4)cc3)cc2)=N1 ZINC000150354011 KG Annotated Anodyne COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H](O)[C@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@@H]21)N3C)OCO4 ZINC000150354921 KG Annotated Clean COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@H]2[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]([C@@H]1O)N2C)OCO4 ZINC000150354922 KG Annotated Clean NC1=N[C@H](/C(=C\C(=O)O)[C@@H](C[C@H]2CCc3cc4ccc(CC=O)cc4cc3[C@@H]2CCC[C@@H](N)CC[C@H](C=O)CCC(O)O)Nc2[cH-]ccn2)C[C@H]([C@H](O)[C@H](O)C2(O)CCCC2)N1 ZINC000150355418 KG Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)[C@H](O)[C@@H](c2ccccc2)N(C)C)C[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000150358347 KG Annotated Mild in-vitro biogenic CCNC[C@H]1c2cccc(c2)Cc2ccc(O)cc2-c2cc3c(c4c2[C@@H]2Oc5c(OC)c(OC)cc(CNC)c5[C@@H]2[C@@H]1O4)N[C@@H]1C=C[C@]2(C(=O)O)O[C@@]1(O3)[C@H](O)[C@@H](O)[C@@H]2O ZINC000150359830 KG Annotated Anodyne in-vitro biogenic CNC[C@]1(C(=O)O)O[C@@H](Oc2cc3c4c(c2)-c2cc(O)ccc2Cc2cccc(c2)C[C@@H](O3)[C@H]2c3ccc(OC)c(OC)c3O[C@@H]42)[C@H](O)[C@@H](O)[C@@H]1O ZINC000150359901 KG Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c4cc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc3-c3cc(O)ccc3Cc3cccc(c3)C[C@@H](O4)[C@@H]21 ZINC000150360077 KG Annotated Anodyne in-vitro biogenic O=C(c1ccc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)N1CCN(c2ccccn2)CC1 ZINC000150378751 KG Annotated Anodyne Cn1cc([S@](C)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12 ZINC000150520460 KG Annotated Anodyne Cn1cc([S@@](C)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12 ZINC000150520464 KG Annotated Anodyne CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccc(Cl)cc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccc(Cl)cc2)SC1(C)C ZINC000150522324 KG Annotated Anodyne CO[C@@H]1[C@H]([C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)N(CCc2ccc(Br)cc2)C(=O)Nc2ccc(Cl)cc2)O[C@H]2OC(C)(C)O[C@H]21 ZINC000150522793 KG Annotated Anodyne NCCOCCOCCOCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccc2c(n1)NCCC2 ZINC000150528158 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000150531143 KG Annotated Anodyne CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1 ZINC000150531153 KG Annotated Anodyne CCN1C(=O)[C@H]2CC[C@H]3/C(=N\OC[C@@H]4O[C@H](c5ccccc5)C=C[C@@H]4Oc4ccc(OC)cc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000150533147 KG Annotated Mild CCCCN/C=C1/C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc21 ZINC000150535888 KG Annotated Anodyne CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)/C(=C/NCc1ccncc1)C(=O)N2 ZINC000150535935 KG Annotated Anodyne CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)/C(=C/NC1CCC1)C(=O)N2 ZINC000150536011 KG Annotated Anodyne C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)[C@H]3CC[C@@H](C3)C2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000150537077 KG Annotated Mild C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)[C@@H]3CC[C@H](C3)C2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000150537079 KG Annotated Mild CCC(=O)NCCOCCOC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000150537426 KG Annotated Clean CC1=C[C@@H](c2ccccc2)N=C(Nn2c(=O)c3ccc4c(=O)n(NC5=N[C@@H](c6ccccc6)C=C(C)N5)c(=O)c5ccc(c2=O)c3c45)N1 ZINC000150539168 KG Annotated Bother CC1=C[C@@H](c2ccccc2)N=C(Nn2c(=O)c3ccc4c(=O)n(NC5=N[C@H](c6ccccc6)C=C(C)N5)c(=O)c5ccc(c2=O)c3c45)N1 ZINC000150539170 KG Annotated Bother CC1=C[C@H](c2ccccc2)N=C(Nn2c(=O)c3ccc4c(=O)n(NC5=N[C@@H](c6ccccc6)C=C(C)N5)c(=O)c5ccc(c2=O)c3c45)N1 ZINC000150539173 KG Annotated Bother C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)Nc1nc(cs1)CC/C=C/c1ccc3c(c1)CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000150539334 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H]2CN1C(=O)[C@H](C(C)C)Nc1nc(cs1)CC/C=C/c1ccc3c(c1)CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000150539336 KG Annotated Mild CC(C)C[C@H]1C(=O)N[C@H]2CC[C@H]3SC[C@@H](C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc4ccccc4)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O ZINC000150539623 KG Annotated Anodyne CC(C)C[C@H]1C(=O)N[C@H]2CC[C@@H]3SC[C@@H](C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc4ccccc4)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O ZINC000150539625 KG Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1 ZINC000150540703 KG Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1 ZINC000150540705 KG Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1 ZINC000150540709 KG Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1 ZINC000150540712 KG Annotated Anodyne CC(C)N(CC(=O)N(Cc1ccccc1)CC(O)CN(Cc1ccccc1)C(=O)CN(C(=O)CN(C(=O)CCC(=O)O)C(C)C)C(C)C)C(=O)CN(C(=O)CCC(=O)O)C(C)C ZINC000150541123 KG Annotated Anodyne NCCCCN(CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)O)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)C(=O)CNCc1ccccc1 ZINC000150545298 KG Annotated Anodyne CC1=C[C@@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN1CCN(CC[N+]2(C(=O)CN)CCC[C@@H]3[C@@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1 ZINC000150545354 KG Annotated Bother CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCN2S(=O)(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1 ZINC000150545502 KG Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCN2S(=O)(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1 ZINC000150545506 KG Annotated Anodyne CCCCCCc1ccc(-c2ccc(C(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1 ZINC000150545646 KG Annotated Anodyne C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)[C@H]3CC[C@@H](C3)C2=O)C(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C ZINC000150548952 KG Annotated Mild C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)[C@@H]3CC[C@H](C3)C2=O)C(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C ZINC000150548957 KG Annotated Mild O=C1C(c2ccc(O)c(OS(=O)(=O)O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(OS(=O)(=O)O)c2)C(=O)c2cc(O)c(O)cc2-3)-c2cc(O)c(O)cc21 ZINC000150549704 KG Annotated Clean O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(O)c2)C(=O)c2cc(O)c(OS(=O)(=O)O)cc2-3)-c2cc(OS(=O)(=O)O)c(O)cc21 ZINC000150549708 KG Annotated Clean O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(OS(=O)(=O)O)c2)C(=O)c2cc(O)c(OS(=O)(=O)O)cc2-3)-c2cc(O)c(O)cc21 ZINC000150549712 KG Annotated Clean O=C1C(c2ccc(O)c(OS(=O)(=O)O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(O)c2)C(=O)c2cc(O)c(OS(=O)(=O)O)cc2-3)-c2cc(O)c(O)cc21 ZINC000150549716 KG Annotated Clean NCCOCCOCCOCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2 ZINC000150553721 KG Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NC1CC1 ZINC000150554019 KG Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC(=O)OCCOCc4ccccc4)ccc3N2)c(O)c2cccnc21 ZINC000150554445 KG Annotated Anodyne COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@@H](N3)[C@H]21)OCO4 ZINC000150555718 KG Annotated Clean C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC[C@@H](C1)OC/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000150557967 KG Annotated Mild O=C(CC(=O)N1N=C(c2ccccc2)[C@@H](/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)C1=O)Nc1ccc(Cl)cc1 ZINC000150562125 KG Annotated Clean O=C(CC(=O)N1N=C(c2ccccc2)[C@H](/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)C1=O)Nc1ccc(Cl)cc1 ZINC000150562134 KG Annotated Clean COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2 ZINC000150564559 KG Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2 ZINC000150564561 KG Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)CN)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150567217 KG Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)CN)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000150567219 KG Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N2CCOCC2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O ZINC000150567796 KG Annotated Mild C#CCN1CCN(C(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](/N=C2\NCC(=O)N3CC[C@@H](C)[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2C(C)(C)C)C(C)(C)C)[C@@H](C)c2ccccc2)c2nccs2)CC1 ZINC000150568367 KG Annotated Mild CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC(=O)OCc4ccccc4)ccc3N2)c(O)c2cccnc21 ZINC000150575602 KG Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCc4cccc([N+](=O)[O-])c4)ccc3N2)c(O)c2cccnc21 ZINC000150575614 KG Annotated Bother C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000150576335 KG Annotated Mild O=C(O)C1=C/C(=N\C(S)=N\CCS(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(c2)C(=O)N(CCC2CCNCC2)C3)C(=O)O)C=CC1=C1c2ccc(O)cc2Oc2cc(O)ccc21 ZINC000150578568 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC1(CCCCc3cccc4c3CN(C4)C(=O)O2)CC1)C(=O)NS(=O)(=O)C1CC1 ZINC000150579106 KG Annotated Mild CN=[S@@](=O)(C[C@H](C)NC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)NN(C)C ZINC000150580297 KG Annotated Mild CN=[S@@](=O)(C[C@@H](C)NC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)NN(C)C ZINC000150580302 KG Annotated Mild CN=[S@](=O)(C[C@H](C)NC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)NN(C)C ZINC000150580308 KG Annotated Mild CN=[S@](=O)(C[C@@H](C)NC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)NN(C)C ZINC000150580314 KG Annotated Mild O=C(Cn1cnnn1)NCCSCCOc1ccc2ccccc2c1-c1c(OCCSCCNC(=O)Cn2cnnn2)ccc2ccccc12 ZINC000150580645 KG Annotated Anodyne C/C1=C\[C@@H](OC(=O)CNC(=O)CNC(=O)c2ccccc2)C(=O)/C=C/C=C/c2csc(n2)[C@@H](C)N2C(=O)C[C@@]([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)(CC1)[S@@]2=O ZINC000150582348 KG Annotated Mild C/C1=C\[C@@H](OC(=O)CNC(=O)CNC(=O)c2ccccc2)C(=O)/C=C/C=C/c2csc(n2)[C@@H](C)N2C(=O)C[C@@]([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)(CC1)[S@]2=O ZINC000150582354 KG Annotated Mild CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N[C@@H]2C[C@H](C)[C@H]3SC[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O ZINC000150583389 KG Annotated Anodyne CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N[C@H]2C[C@H](C)[C@H]3SC[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O ZINC000150583392 KG Annotated Anodyne CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N[C@@H]2C[C@@H](C)[C@H]3SC[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O ZINC000150583394 KG Annotated Anodyne CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N[C@H]2C[C@@H](C)[C@H]3SC[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O ZINC000150583398 KG Annotated Anodyne COc1cc2c(cc1O)CCN[C@]21C[S@](=O)[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](C#N)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4 ZINC000150584131 KG Annotated Mild CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C3/C(=O)Nc4ncc(C#CCNC(=O)OCc5ccccc5)cc43)c3cc(Br)ccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000150584416 KG Annotated Mild CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1 ZINC000150586767 KG Annotated Anodyne CCC(=O)N1CCC[C@@H]1C(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000150589285 KG Annotated Clean NCCc1ccc(CC(=O)N2CCN(C(=O)O[C@@H]3CCC[C@H](OC(=O)N4CCN(C(=O)Cc5ccc(CCN)cc5)CC4)CCC3)CC2)cc1 ZINC000150589463 KG Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3Cc4cccc(c4)Oc4cc(ccc4OCCN4CCCCCC4)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000150589704 KG Annotated Anodyne C/C1=C\[C@@H](OC(=O)CCNC(=O)CNC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000150590402 KG Annotated Reactive C/C1=C\[C@@H](OC(=O)CCNC(=O)CNC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O ZINC000150590407 KG Annotated Reactive COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1C ZINC000150592627 KG Annotated Anodyne CC1=CC2=C(C(C)C)[C@H](O)C(=O)/C(=C\NCCOCCO)[C@@H]2C(O)=C1c1c(C)cc2c(c1O)/C(=C/NCCOCCO)C(=O)C(O)=C2C(C)C ZINC000150594110 KG Annotated Mild CC1=CC2=C(C(C)C)[C@H](O)C(=O)/C(=C\NCCOCCO)[C@H]2C(O)=C1c1c(C)cc2c(c1O)/C(=C/NCCOCCO)C(=O)C(O)=C2C(C)C ZINC000150594112 KG Annotated Mild CC1=CC2=C(C(C)C)[C@@H](O)C(=O)/C(=C\NCCOCCO)[C@@H]2C(O)=C1c1c(C)cc2c(c1O)/C(=C/NCCOCCO)C(=O)C(O)=C2C(C)C ZINC000150594115 KG Annotated Mild CC1=CC2=C(C(C)C)[C@@H](O)C(=O)/C(=C\NCCOCCO)[C@H]2C(O)=C1c1c(C)cc2c(c1O)/C(=C/NCCOCCO)C(=O)C(O)=C2C(C)C ZINC000150594117 KG Annotated Mild CSc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000150594211 KG Annotated Anodyne Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000150594224 KG Annotated Anodyne COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4 ZINC000150594317 KG Annotated Clean COC1=CC(=O)[C@]2(c3cc(=O)c4c(O)cc(O)cc4o3)[C@@H](CC=C(C)[C@H]2C[C@]2(O)[C@@]3(C)C[C@@H](O)CC(C)(C)[C@@H]3C[C@H](O)[C@@]2(C)O)C1=O ZINC000150595822 KG Annotated Mild NCCc1ccc(CCNC(=O)N2CCN(C(=O)O[C@@H]3CCC[C@H](OC(=O)N4CCN(C(=O)NCCc5ccc(CCN)cc5)CC4)CCC3)CC2)cc1 ZINC000150597716 KG Annotated Anodyne CC(=N)N1CCC(CNC(=O)N2CCN(C(=O)O[C@@H]3CCC[C@H](OC(=O)N4CCN(C(=O)NCC5CCN(C(C)=N)CC5)CC4)CCC3)CC2)CC1 ZINC000150599110 KG Annotated Anodyne Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/N[C@@H](CO)C(=O)O)C(=O)C(O)=C3C(C)C)/C(=C/N[C@@H](CO)C(=O)O)C(=O)C(O)=C2C(C)C ZINC000150599550 KG Annotated Mild CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 ZINC000150600651 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Nc3nc4ccccc4o3)CN2C1=O ZINC000150601415 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](NC(=O)c3cc4ccccc4s3)CN2C1=O ZINC000150601419 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCC(F)(F)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000150601462 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)C/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000150601467 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000150601526 KG Annotated Anodyne O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O)OC1CCCC1 ZINC000150601919 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O ZINC000150602335 KG Annotated Anodyne COCC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](OC(=O)N4Cc5ccccc5C4)C[C@H]2C(=O)N3)CC1 ZINC000150602338 KG Annotated Anodyne CC(C)S(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@H]1C(=O)N2 ZINC000150602374 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C(F)(F)F)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O ZINC000150602380 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc(F)cc4C3)CN2C1=O ZINC000150602795 KG Annotated Anodyne COc1ccc2c(c1)CN(C(=O)O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C1)C2 ZINC000150602805 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4c(F)ccc(F)c4C3)CN2C1=O ZINC000150602823 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4cccc(F)c4C3)CN2C1=O ZINC000150602831 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4c(F)ccc(F)c4C3)CN2C1=O ZINC000150602846 KG Annotated Anodyne Cc1ccc(C(C)C)c(O[P@@](=O)(N[C@@H](C)C(=O)OCc2ccccc2)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@]3(CCO3)[C@@H]2O)c1 ZINC000150602897 KG Annotated Anodyne Cc1ccc(C(C)C)c(O[P@](=O)(N[C@@H](C)C(=O)OCc2ccccc2)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@]3(CCO3)[C@@H]2O)c1 ZINC000150602904 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O ZINC000150603483 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O ZINC000150603488 KG Annotated Anodyne CCCC[C@@H](OC(=O)CN1CCN(CCO)CC1)c1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3[C@@H](CCCC)OC(=O)CN3CCN(CCO)CC3)CO[C@H]12 ZINC000150603656 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4c(F)cccc4C3)CN2C1=O ZINC000150603931 KG Annotated Anodyne CN(C)c1cccc2c1CCN(C(=O)O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C1)C2 ZINC000150603934 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4cc(F)ccc4C3)CN2C1=O ZINC000150603939 KG Annotated Anodyne CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c2ccc(OC)c(C)c2n1 ZINC000150604310 KG Annotated Anodyne COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\COCCN(C)C(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1 ZINC000150604313 KG Annotated Anodyne CCCC[C@H](OC(=O)CN1CCN(CCO)CC1)c1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3[C@H](CCCC)OC(=O)CN3CCN(CCO)CC3)CO[C@H]12 ZINC000150605708 KG Annotated Anodyne O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2[C@@H](C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)[C@H]1c1ccc(O)c(O)c1 ZINC000150606164 KG Annotated Clean O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2[C@H](C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)[C@H]1c1ccc(O)c(O)c1 ZINC000150606167 KG Annotated Clean O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2[C@H](C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)[C@@H]1c1ccc(O)c(O)c1 ZINC000150606169 KG Annotated Clean COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5ccn(C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C ZINC000150606630 KG Annotated Anodyne COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5cnn(C)c5)C(=O)N4C3)cc(OC(C)C)nc2c1C ZINC000150606636 KG Annotated Anodyne COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5cnn(C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C ZINC000150606662 KG Annotated Anodyne COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5cc[nH]n5)C(=O)N4C3)cc(OC(C)C)nc2c1C ZINC000150606679 KG Annotated Anodyne C[C@H](N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 ZINC000150606922 KG Annotated Clean CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccccc2OCC(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c1OC(C)=O ZINC000150607604 KG Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccccc2OCC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c1OC(C)=O ZINC000150607608 KG Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccccc2OCC(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c1OC(C)=O ZINC000150607610 KG Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccccc2OCC(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c1OC(C)=O ZINC000150607612 KG Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccc(OCC(=O)N[C@H]3C(=O)N4[C@@H]3SC(C)(C)[C@H]4C(=O)O)cc2)c1OC(C)=O ZINC000150607679 KG Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccc(OCC(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@H]4C(=O)O)cc2)c1OC(C)=O ZINC000150607680 KG Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccc(OCC(=O)N[C@H]3C(=O)N4[C@H]3SC(C)(C)[C@H]4C(=O)O)cc2)c1OC(C)=O ZINC000150607681 KG Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccc(OCC(=O)N[C@@H]3C(=O)N4[C@H]3SC(C)(C)[C@H]4C(=O)O)cc2)c1OC(C)=O ZINC000150607682 KG Annotated Anodyne CO[C@H]1[C@@H]([C@H](CC(N)=O)N(C(=O)Nc2ccccc2C)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc2ccccc2)O[C@@H]2OC(C)(C)O[C@H]12 ZINC000150607727 KG Annotated Anodyne CO[C@H]1[C@@H]([C@H](CC(N)=O)N(C(=O)Nc2ccccc2C)[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc2ccccc2)O[C@@H]2OC(C)(C)O[C@H]12 ZINC000150607730 KG Annotated Anodyne CO[C@H]1[C@@H]([C@H](CC(N)=O)N(C(=O)Nc2cccc(C(C)=O)c2)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc2ccccc2)O[C@@H]2OC(C)(C)O[C@H]12 ZINC000150607749 KG Annotated Anodyne CO[C@H]1[C@@H]([C@H](CC(N)=O)N(C(=O)Nc2cccc(C(C)=O)c2)[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc2ccccc2)O[C@@H]2OC(C)(C)O[C@H]12 ZINC000150607750 KG Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3Cc4cccc(c4)Oc4cc(ccc4OCCN(C(C)C)C(C)C)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000150608079 KG Annotated Anodyne CC(=O)Nc1ccn([C@H]2CS[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc3ccccc3)N[C@@H](C)C(=O)OCc3ccccc3)O2)c(=O)n1 ZINC000150609354 KG Annotated Anodyne C/C1=C\[C@@H](OC(=O)CNC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000150609510 KG Annotated Reactive C/C1=C\[C@@H](OC(=O)CNC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O ZINC000150609511 KG Annotated Reactive C/C1=C\[C@@H](OC(=O)CNC(=O)CN(C)C(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000150609569 KG Annotated Reactive C/C1=C\[C@@H](OC(=O)CNC(=O)CN(C)C(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O ZINC000150609571 KG Annotated Reactive COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N/[C@@H](Cc3ccc(O)c(O)c3)C(=O)O)OC(C)=O)ccc2c1 ZINC000150609929 KG Annotated Mild COc1cc2c(cc1O)CCN[C@]21C[S@](=O)[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](C#N)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@@H]([C@H]21)N3C)OCO4 ZINC000150610621 KG Annotated Mild C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)C1 ZINC000150611451 KG Annotated Anodyne C/C1=C/[C@H](C)C[C@@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)C1 ZINC000150611455 KG Annotated Anodyne COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(NCCO[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)=CC3=O)C2=O ZINC000150612085 KG Annotated Mild COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(NCCO[C@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)=CC3=O)C2=O ZINC000150612089 KG Annotated Mild CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC(N)=O)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)N(CCc1ccc(OC)cc1)C(=O)NCc1ccccc1 ZINC000150613568 KG Annotated Anodyne CO[C@H]1[C@@H]([C@H](CC(N)=O)N(C(=O)Nc2ccc(C)cc2)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc2ccccc2)O[C@@H]2OC(C)(C)O[C@H]12 ZINC000150613903 KG Annotated Anodyne CO[C@H]1[C@@H]([C@H](CC(N)=O)N(C(=O)Nc2ccc(C)cc2)[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc2ccccc2)O[C@@H]2OC(C)(C)O[C@H]12 ZINC000150613906 KG Annotated Anodyne COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2CO/N=C2\[C@@H]3CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@H]3[C@H](O)[C@H]3O[C@H]23)cc1 ZINC000150615871 KG Annotated Mild CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(=O)CCC(=O)NCCCc4ccc(O)c(C5=N[C@H]([C@H]6SC[C@@H](C(=O)O)N6C)CS5)c4)CC3)cc21 ZINC000150621245 KG Annotated Anodyne CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(=O)CCC(=O)NCCCc4ccc(O)c(C5=N[C@@H]([C@H]6SC[C@@H](C(=O)O)N6C)CS5)c4)CC3)cc21 ZINC000150621249 KG Annotated Anodyne CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(=O)CCC(=O)NCCCc4ccc(O)c(C5=N[C@H]([C@@H]6SC[C@@H](C(=O)O)N6C)CS5)c4)CC3)cc21 ZINC000150621253 KG Annotated Anodyne CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(=O)CCC(=O)NCCCc4ccc(O)c(C5=N[C@@H]([C@@H]6SC[C@@H](C(=O)O)N6C)CS5)c4)CC3)cc21 ZINC000150621258 KG Annotated Anodyne C/C1=C\[C@@H](OC(=O)CNC(=O)CCNC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000150621637 KG Annotated Reactive C/C1=C\[C@@H](OC(=O)CNC(=O)CCNC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O ZINC000150621639 KG Annotated Reactive CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccc(-n3cc(COC(=O)Nc4cnc(Sc5ccccc5)c(C(F)(F)F)c4)nn3)cc2C(F)F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO ZINC000150628317 KG Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C[C@H](N)C(=O)O)cc1Br)=NO2 ZINC000153730743 KG Annotated Anodyne CON1O/C=C\C=C(N)\C=C\C[C@H]2CC(=O)O[C@H](C)/C=C/[C@@H](O)/C(C)=C\Cc3cccc(c3C(=O)O2)O1 ZINC000154282939 KG Annotated Anodyne Nc1ncc([C@H](c2nc(N)[nH]c2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[C@@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1 ZINC000154841588 KG Annotated Anodyne CCC[C@@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000015894701 KG Annotated Anodyne in-vitro Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN(C)C)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1 ZINC000015895352 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN(C)C)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c1 ZINC000015895353 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN(C)C)[C@H]4C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)c1 ZINC000015895355 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN(C)C)[C@H]4C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)c1 ZINC000015895357 KG Annotated Anodyne CC(=O)N[C@@H](C)c1nc2ccccc2n1CCNC(=O)[C@H]1CCCN1c1nc(CN2CCCCC2)cs1 ZINC000015924830 KG Annotated Anodyne NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCN2CCCC2)c([N+](=O)[O-])c1 ZINC000015935116 KG Annotated Bother NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCN2CCCC2)c([N+](=O)[O-])c1 ZINC000015935117 KG Annotated Bother COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)COc2ccc(C)cc2Br)cc1OC ZINC000015937174 KG Annotated Reactive O=C1C([N+](=O)[O-])=CC(Br)=C/C1=C\NNC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000015937179 KG Annotated Reactive NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc12)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1 ZINC000015937476 KG Annotated Bother NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc12)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1 ZINC000015937477 KG Annotated Bother NC(=O)C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000015937535 KG Annotated Clean NC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000015937537 KG Annotated Clean Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])c2)c1 ZINC000015937545 KG Annotated Clean Cc1cc(C)cc(C(=O)N[C@H](CC(N)=O)c2ccc(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])c2)c1 ZINC000015937547 KG Annotated Clean COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)c2ccc(NCCOc3ccccc3)c([N+](=O)[O-])c2)c1 ZINC000015937561 KG Annotated Bother COc1ccc(OC)c(C(=O)N[C@H](CC(N)=O)c2ccc(NCCOc3ccccc3)c([N+](=O)[O-])c2)c1 ZINC000015937562 KG Annotated Bother CCCCN1CC(=O)N2[C@H](c3ccc(Cl)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(Cc2ccccc2)C1=O ZINC000015941119 KG Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(Cl)cc1)N1C(=O)CN(CC3CC3)C(=O)[C@@]21Cc1ccccc1 ZINC000015941125 KG Annotated Anodyne CCCCN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000015942158 KG Annotated Anodyne CCCCN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000015942161 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000015942175 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000015942177 KG Annotated Anodyne CCOCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000015942183 KG Annotated Anodyne CCOCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000015942185 KG Annotated Anodyne CCOc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1 ZINC000015942187 KG Annotated Anodyne CCOc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1 ZINC000015942189 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000015942204 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000015942207 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C ZINC000015942209 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C ZINC000015942211 KG Annotated Anodyne CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C ZINC000015953078 KG Annotated Anodyne Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](CNC(=S)N5CCN(c6cccc(C)c6)[C@H](C)C5)(O4)[C@H]3C2=O)cc1 ZINC000015961207 KG Annotated Anodyne Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](CNC(=S)N5CCN(c6cccc(C)c6)[C@@H](C)C5)(O4)[C@H]3C2=O)cc1 ZINC000015961209 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000015962879 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000015962881 KG Annotated Anodyne COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@](O)([C@@H](C(=O)N4CCC[C@H]4NC(=O)C(C)C)[C@@H]2c2ccccc2)[C@H]3O)OCO5)cc1 ZINC000156622337 KG Annotated Anodyne COc1ncc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)N4CCN(c5ncc(Br)cn5)CC4)c2C3=O)cn1 ZINC000158636325 KG Annotated Anodyne COc1ccc(CNC(=O)O[C@]23C[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@@]2(O)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1OC ZINC000159549029 KG Annotated Anodyne Nc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1 ZINC000016052403 KG Annotated Anodyne Cc1ccc(S(=O)(=O)O[C@H]2[C@H](O)[C@@H](O)O[C@@H]2C(c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1 ZINC000160790262 KG Annotated Mild CC(=O)OC[C@H]1O[C@@H](N2C(S)=C(C#N)[C@@H](c3ccco3)C(C(C)=O)=C2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000160953069 KG Annotated Reactive CC(=O)OC[C@H]1O[C@H](N2C(S)=C(C#N)[C@@H](c3ccco3)C(C(C)=O)=C2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000160953325 KG Annotated Reactive COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3c(OC)cc4c(c3OC)[C@H](c3cc(OC)c(O)c(OC)c3)[C@@H](CO)[C@H](CO)C4)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O ZINC000161450668 KG Annotated Anodyne CC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@](C)(O)CC)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C1=O ZINC000161586808 KG Annotated Anodyne COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NC[C@H](O)COc1c(Br)cc([C@H]3CNC(=O)O3)cc1Br)=NO2 ZINC000161733326 KG Annotated Anodyne C=C(C)[C@H]1C=C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@]3(OC(C)=O)C(=O)[C@@](C)(O)[C@H]12 ZINC000162056956 KG Annotated Mild COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(CCNS(=O)(=O)O)cc1Br)=NO2 ZINC000162210136 KG Annotated Anodyne CC[C@H](C)[C@@H](C(=O)NC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)N(C)C(=O)c1ccccc1)C(C)C ZINC000162413952 KG Annotated Anodyne CC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@](C)(O)CC)OC(=O)[C@H](C(C)C)N(C)C1=O ZINC000162431287 KG Annotated Anodyne C=CCC1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1C[C@@H]2CC1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@@H]1C(OC)(OC)C(=O)C(OC)=C[C@@]12CC=C ZINC000162504111 KG Annotated Mild C=CCC1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1C[C@H]2CC1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@@H]1C(OC)(OC)C(=O)C(OC)=C[C@@]12CC=C ZINC000162504258 KG Annotated Mild C=CC[C@@H]1/C=C(/C)CCOC(=O)OC(=O)[C@@H]2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000162647555 KG Annotated Reactive C=CC[C@H]1/C=C(/C)CCOC(=O)OC(=O)[C@@H]2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000162647682 KG Annotated Reactive C=CC[C@@H]1/C=C(/C)CCOC(=O)OC(=O)[C@H]2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000162647794 KG Annotated Reactive CC(C)[C@H](N)C(=O)N/C(=C\c1cc(O)c(O)c(O)c1)C(=O)N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)N/C=C/c1ccc(O)c(O)c1 ZINC000162798170 KG Annotated Clean COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@@H](N3)[C@H]21)OCO4 ZINC000162809184 KG Annotated Clean COc1cc2c(cc1O)CCN[C@@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@@H](N3)[C@H]21)OCO4 ZINC000162809310 KG Annotated Clean CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)c1ccccc1 ZINC000162833555 KG Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@H]3[C@@H](O)C[C@H](c4ccc5c(c4O)C(=O)c4ccc(C[C@@](C)(O)CC(=O)O)c(O)c4C5=O)O[C@@H]3C)O[C@H]2C)C=CC1=O ZINC000162890073 KG Annotated Mild COC(=O)[C@@]12C=C(OC)[C@@]3(Cl)[C@@](O)(C1=O)C(C1=C[C@H](O)[C@@H]4O[C@]4(CC=C(C)C)[C@@H]1OC(=O)c1c(O)cc(C)cc1O)=C[C@@]3(C)C2 ZINC000162964018 KG Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000163130771 KG Annotated Mild CC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@](C)(O)CC)OC(=O)[C@H](C(C)C)N(C)C1=O ZINC000163131091 KG Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000163236928 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000163257947 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCCC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000163262069 KG Annotated Mild CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCN)co2)cc1 ZINC000163364617 KG Annotated Mild CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCN)co2)cc1 ZINC000163364718 KG Annotated Mild COc1cccc(CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2coc(-c3ccc(C)cc3)n2)c1OC ZINC000163372479 KG Annotated Mild COc1cccc(CNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2coc(-c3ccc(C)cc3)n2)c1OC ZINC000163372592 KG Annotated Mild COc1cccc(CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2coc(-c3ccccc3C)n2)c1OC ZINC000163374892 KG Annotated Mild COc1cccc(CNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2coc(-c3ccccc3C)n2)c1OC ZINC000163374969 KG Annotated Mild CCc1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCc2cccc(OC(F)(F)F)c2)cs1 ZINC000163377258 KG Annotated Mild CCc1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCc2cccc(OC(F)(F)F)c2)cs1 ZINC000163377375 KG Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCN)cs1 ZINC000163378464 KG Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCN)cs1 ZINC000163378607 KG Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000163381270 KG Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000163381393 KG Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000163381521 KG Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000163381655 KG Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCCCN2CCN(C)CC2)cs1 ZINC000163382832 KG Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCCCN2CCN(C)CC2)cs1 ZINC000163382965 KG Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000163383333 KG Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000163383449 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)OCCN)cc1 ZINC000163388721 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)OCCN)cc1 ZINC000163388827 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)OCCOCCN2CCNCC2)cc1 ZINC000163393214 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)OCCOCCN2CCNCC2)cc1 ZINC000163393332 KG Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCCCN2CCCC2)cs1 ZINC000163398183 KG Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCCCN2CCCC2)cs1 ZINC000163398294 KG Annotated Mild CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000163416665 KG Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000163416799 KG Annotated Anodyne Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)NCc2ccco2)cc1 ZINC000163505362 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)NCc2ccco2)cc1 ZINC000163505462 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)OCC(C)(C)N(C)C)cc1 ZINC000163506721 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)OCC(C)(C)N(C)C)cc1 ZINC000163506831 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)OCCCCN(C)C)cc1 ZINC000163506966 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)OCCCCN(C)C)cc1 ZINC000163507056 KG Annotated Mild CCCCOC(=O)COC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000163507209 KG Annotated Mild CCCCOC(=O)COC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000163507338 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)OCCc2ccccn2)cc1 ZINC000163508217 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)OCCc2ccccn2)cc1 ZINC000163508315 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)NCC2CCCCC2)cc1 ZINC000163510708 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)NCC2CCCCC2)cc1 ZINC000163510788 KG Annotated Mild COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCc3ccccc3N)cs2)c1 ZINC000163517614 KG Annotated Mild COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCc3ccccc3N)cs2)c1 ZINC000163517732 KG Annotated Mild COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCc3ccco3)cs2)c1 ZINC000163518601 KG Annotated Mild COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@@H]21)N3C)OCO4 ZINC000163518702 KG Annotated Clean COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCc3ccco3)cs2)c1 ZINC000163518711 KG Annotated Mild CCC#CCOC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000163519972 KG Annotated Mild CCC#CCOC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000163520089 KG Annotated Mild COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCC(C)(C)N(C)C)cs2)c1 ZINC000163520514 KG Annotated Mild COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCC(C)(C)N(C)C)cs2)c1 ZINC000163520647 KG Annotated Mild COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCCCN(C)C)cs2)c1 ZINC000163520774 KG Annotated Mild COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCCCN(C)C)cs2)c1 ZINC000163520893 KG Annotated Mild CCCCOC(=O)COC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000163521075 KG Annotated Mild CCCCOC(=O)COC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 ZINC000163521198 KG Annotated Mild COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCc3ccccn3)cs2)c1 ZINC000163522116 KG Annotated Mild COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCc3ccccn3)cs2)c1 ZINC000163522237 KG Annotated Mild COc1cccc(CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2coc(-c3cccs3)n2)c1OC ZINC000163522735 KG Annotated Mild COc1cccc(CNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)NC(=O)c2coc(-c3cccs3)n2)c1OC ZINC000163522847 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)NCc2ccccc2N)cc1 ZINC000163523918 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)NCc2ccccc2N)cc1 ZINC000163524043 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)NCc2ccco2)cc1 ZINC000163524993 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)NCc2ccco2)cc1 ZINC000163525103 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)OCC(C)(C)N(C)C)cc1 ZINC000163526409 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)OCC(C)(C)N(C)C)cc1 ZINC000163526533 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)OCCCCN(C)C)cc1 ZINC000163526647 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)OCCCCN(C)C)cc1 ZINC000163526783 KG Annotated Mild CCCCOC(=O)COC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000163526913 KG Annotated Mild CCCCOC(=O)COC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000163527052 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)OCCc2ccccn2)cc1 ZINC000163528055 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)OCCc2ccccn2)cc1 ZINC000163528167 KG Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000163588544 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000163588677 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(N)=O)cs1 ZINC000163589240 KG Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(N)=O)cs1 ZINC000163589359 KG Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCOCCN(C)C)cs1 ZINC000163589502 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCOCCN(C)C)cs1 ZINC000163589608 KG Annotated Anodyne Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)cc1 ZINC000163591705 KG Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)cc1 ZINC000163591846 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)OCCOCCN(C)C)cc1 ZINC000163598315 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)OCCOCCN(C)C)cc1 ZINC000163598434 KG Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000163601756 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000163601900 KG Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000163604277 KG Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000163604394 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2coc(-c3ccc4ccccc4c3)n2)C(=O)OCCOCCN(C)C)cc1 ZINC000163605558 KG Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2coc(-c3ccc4ccccc4c3)n2)C(=O)OCCOCCN(C)C)cc1 ZINC000163605677 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)c1cccc(C(=O)NCCC)c1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000163695704 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)c1cccc(C(=O)NCCC)c1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000163695786 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C1(C)CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000163695989 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000163697026 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)CC ZINC000163697898 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCOCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000163764199 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)CC1(CC(N)=O)CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000163821876 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000163823400 KG Annotated Mild CC[C@H](C)[C@@H]1NC(=O)c2nc(oc2C)[C@H](C)NC(=O)c2csc(n2)[C@@H]2C[C@]3(OC)[C@@H](NC(=O)N3C)N2C(=O)c2csc1n2 ZINC000163932458 KG Annotated Anodyne CCCCOc1ccc(C(=O)N/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1 ZINC000164000849 KG Annotated Reactive C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1 ZINC000164209247 KG Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1 ZINC000164209382 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1 ZINC000164209499 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1 ZINC000164209617 KG Annotated Mild COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000164272989 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000164273113 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000164273229 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000164273362 KG Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000164276415 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000164276547 KG Annotated Mild C=C1[C@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)C(=O)C(C)(C)/C=C\[C@@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000164314896 KG Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(=O)[C@@H](C)CC)C(=O)C(C)(C)/C=C\[C@@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000164315050 KG Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2C[C@](O)([C@@H](C)OC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O ZINC000164580477 KG Annotated Clean NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(C(C(=O)O)C(=O)O)cc2)/C=C\C[C@@H](Cc2cccc3ccccc23)CNC1=O ZINC000164787871 KG Annotated Anodyne Cc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c3c(C)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)c(O)c1C2=O ZINC000164840317 KG Annotated Clean CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000164879593 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000164879724 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000164879839 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000164879966 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000164880100 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000164880227 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000164880348 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000164880464 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000164903051 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000164903170 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000164903278 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000164903406 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000165237616 KG Annotated Anodyne CCN1CCO[C@@H](CN2C[C@H](C(C)C)N(c3ccn4ncc(-c5ccc(-c6nc[nH]n6)cc5)c4n3)C2=O)C1 ZINC000165237951 KG Annotated Anodyne C#CCCC[C@@H]1CC(=O)O[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1 ZINC000165382079 KG Annotated Mild CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000165594907 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000165595038 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000165595151 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000165595269 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000165595407 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000165595533 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000165595671 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000165595812 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000165595954 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000165596085 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000165596201 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000165596316 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000165596447 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000165596574 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000165596713 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000165596888 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165629128 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165629251 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165629385 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165629516 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000165629647 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000165629768 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000165629887 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000165630023 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000165630164 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000165630291 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000165630411 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000165630531 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165655165 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165655287 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165655408 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165655543 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000165664468 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000165664581 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@@H](O)CC)cc21 ZINC000165664686 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 ZINC000165664799 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000165665471 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000165665607 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000165665733 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000165665857 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000165665977 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000165666105 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000165666232 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000165666365 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165667483 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165667629 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165667753 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000165667872 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165721201 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165721328 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165721457 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000165721574 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000165734316 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000165734431 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165734580 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000165734700 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000165735990 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000165736114 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000165739331 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000165739456 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000165773241 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000165773381 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000165773513 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000165773674 KG Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)c1 ZINC000165779626 KG Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)c1 ZINC000165779759 KG Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)c1 ZINC000165779885 KG Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)c1 ZINC000165780017 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000165787558 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000165787710 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000165787840 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000165787959 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000165788103 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000165788237 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000165788363 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000165788478 KG Annotated Anodyne COC(=O)[C@H](O)[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)CCc5ccccc5)[C@@H]4CC1)[C@H]32 ZINC000166116258 KG Annotated Anodyne O=C1CCC=C[C@@]1(O)C(=O)O[C@H]1Cc2c(O)cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)c2O[C@@H]1c1ccc(O)c(O)c1 ZINC000166446361 KG Annotated Clean CN1C(=N)N(C)[C@]2(Cc3c([nH]c4ccccc34)[C@@]3(C(=O)N(C)C(=N)N3C)[C@H]2c2c[nH]c3cc(Br)ccc23)C1=O ZINC000166644650 KG Annotated Anodyne CN[C@@]12CN3[C@@H](C[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C[C@H]3C)C[C@@]1(O)C(C)(C)[C@@]1(C2)C(=O)Nc2c(C(=O)[C@H]3OC3(C)C)cccc21 ZINC000166765396 KG Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC1=C(C[C@]3(C=C(Br)C(OC)=C(Br)[C@H]3O)ON1)NO2 ZINC000166770195 KG Annotated Anodyne NC(=O)C1=c2ncnc(N[C@@H](CCN3CCCC3)c3cccc(NC(=O)c4ccc(Br)cc4)c3)c2=CCC1 ZINC000166951673 KG Annotated Anodyne NC(=O)C1=c2ncnc(N[C@H](CCN3CCCC3)c3cccc(NC(=O)c4ccc(Br)cc4)c3)c2=CCC1 ZINC000166951758 KG Annotated Anodyne CC(C)OC(=O)N(C)C[C@@H](Nc1ncnc2c1=CCCC=2C(N)=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1 ZINC000166982269 KG Annotated Anodyne CC(C)OC(=O)N(C)C[C@H](Nc1ncnc2c1=CCCC=2C(N)=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1 ZINC000166982371 KG Annotated Anodyne CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C ZINC000167291803 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(CCN(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1C ZINC000167298621 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167343529 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N(C)CCN3CCCC3=O)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167388923 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000167390377 KG Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4cnnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167411011 KG Annotated Mild CCc1ncnc(-c2cc(Cl)c(C(=O)N3CCN(C)C(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167421991 KG Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCC#N)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000167433492 KG Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC(C)(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167440698 KG Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@@H](C)COC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167461459 KG Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@H](C)COC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167461547 KG Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCC4(CC3)CC(=O)CO4)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167462888 KG Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@@H](C)CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167464131 KG Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@H](C)CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167464224 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN([C@@H]4CCC[C@@H]4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167467078 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN([C@H]4CCC[C@@H]4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167467207 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN([C@@H]4CCC[C@H]4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167467321 KG Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN([C@H]4CCC[C@H]4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167467437 KG Annotated Mild CNC(=O)[C@H](C)NC(=O)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000167853700 KG Annotated Anodyne CNC(=O)[C@H](C)NC(=O)[C@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000167853912 KG Annotated Anodyne CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4nnn(-c5nonc5N)c4-c4ccccc4)c3)cc2C1 ZINC000167964504 KG Annotated Anodyne Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N(C)C)CC4)c2)cc1 ZINC000167965423 KG Annotated Anodyne N#Cc1ccn2cc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)nc2c1 ZINC000167967105 KG Annotated Mild O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc(CNC(=O)c2cc(-c3ccncc3)[nH]n2)c1 ZINC000167970082 KG Annotated Anodyne COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccco2)C(C)C)ccc1OC ZINC000168185801 KG Annotated Anodyne N#Cc1nc2c(c(N3CC[C@H](S(=O)(=O)c4ccc(-n5cccn5)cc4Cl)C3)n1)CN(CC(F)(F)F)C2 ZINC000168449888 KG Annotated Mild N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN(C5CC5)CC4)cc3Cl)C2)cc(C(F)(F)F)n1 ZINC000168493906 KG Annotated Mild N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NCc2ccc(F)cc2)n1 ZINC000168508559 KG Annotated Mild N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5CCC[C@H]5C4)cc3Cl)C2)cc(C(F)(F)F)n1 ZINC000168609502 KG Annotated Mild N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2CN2CCC(F)(F)C2)n1 ZINC000168637727 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000168662743 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C1(C)CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000168754042 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000168760171 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1SCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000168781979 KG Annotated Mild CS(=O)(=O)N[C@@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1 ZINC000168801282 KG Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC(F)F)C1CCCCC1)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000168904989 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1CCF)C1CCCCC1)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000168907303 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169039518 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1CC(F)F)C1CCCCC1)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169051592 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169127210 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC(F)(F)F)C1CCCCC1)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169127528 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1CCN(C(C)=O)CC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169130748 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169131048 KG Annotated Mild COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(C)cc(NS(C)(=O)=O)c2F)n1 ZINC000169137165 KG Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169169335 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1CN(C(C)C)C1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169171058 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)C)C(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169269994 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)C)C1CCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169274535 KG Annotated Mild CC[N+]1([O-])C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(OC(C)=O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1 ZINC000169289484 KG Annotated Bother CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)C(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000169289581 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](ON(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)C(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000169289608 KG Annotated Anodyne CO[C@@H]1/C=C(\C)C[C@@H](/C=C/C=C/Br)OC(=O)[C@@H](C)[C@]2(O)C[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3OC)[C@H](C)[C@@H](C1)O2 ZINC000169289669 KG Annotated Anodyne CO[C@@H]1/C=C(/C)C[C@@H](/C=C/C=C/Br)OC(=O)[C@@H](C)[C@]2(O)C[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3OC)[C@H](C)[C@@H](C1)O2 ZINC000169289670 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169289818 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCO)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169289819 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCO)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169289820 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC2[C@@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169289847 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC2[C@@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169289848 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC2[C@@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169289849 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CNC)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169289895 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CNC)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169289896 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CNC)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169289897 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169289898 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169289899 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169289900 KG Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000169289934 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000169289935 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169290134 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169290135 KG Annotated Anodyne COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@@H](N3)[C@H]21)OCO4 ZINC000169290496 KG Annotated Clean Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](C(c3cc(O)c4c(c3O)C(=O)c3ccccc3C4=O)c3cc(O)c4c(c3O)C(=O)c3ccccc3C4=O)O[C@H](O)[C@@H]2O)cc1 ZINC000169290567 KG Annotated Mild Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](C(c3cc(O)c4c(c3O)C(=O)c3ccccc3C4=O)c3cc(O)c4c(c3O)C(=O)c3ccccc3C4=O)O[C@H](O)[C@@H]2O)cc1 ZINC000169290568 KG Annotated Mild Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](O)[C@@H](O)O[C@@H]2C(c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1 ZINC000169290569 KG Annotated Mild COc1c(C)cc2c(c1O)[C@H]1N[C@@H](C2)[C@H](O)N2[C@H]3COC(=O)[C@@]4(CS[C@@H](c5c(OC(C)=O)c(C)c6c(c53)OCO6)[C@@H]12)NCCC1=C4N[C@@H]2C=CC=C[C@@H]12 ZINC000169290606 KG Annotated Clean COc1c(C)cc2c(c1O)[C@H]1N[C@@H](C2)[C@H](O)N2[C@H]3COC(=O)[C@@]4(CS[C@@H](c5c(OC(C)=O)c(C)c6c(c53)OCO6)[C@@H]12)NCCC1=C4N[C@H]2C=CC=C[C@@H]12 ZINC000169290607 KG Annotated Clean COc1c(C)cc2c(c1O)[C@H]1N[C@@H](C2)[C@H](O)N2[C@H]3COC(=O)[C@@]4(CS[C@@H](c5c(OC(C)=O)c(C)c6c(c53)OCO6)[C@@H]12)NCCC1=C4N[C@@H]2C=CC=C[C@H]12 ZINC000169290608 KG Annotated Clean COc1c(C)cc2c(c1O)[C@H]1N[C@@H](C2)[C@H](O)N2[C@H]3COC(=O)[C@@]4(CS[C@@H](c5c(OC(C)=O)c(C)c6c(c53)OCO6)[C@@H]12)NCCC1=C4N[C@H]2C=CC=C[C@H]12 ZINC000169290609 KG Annotated Clean C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@@H](OC(C)=O)[C@@]1(O)[C@H](/C=C(\C)CC[C@H]2OC(=O)CC)OC(=O)[C@@H]1C ZINC000169290654 KG Annotated Mild C=C1/C=C/[C@H](OC(=O)CCC)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@H](C)[C@H](OC(=O)CCC)[C@@H]1O[C@@H]12 ZINC000169290670 KG Annotated Reactive CC(=O)OC[C@@H]1O[C@@H](N2C(S)=C(C#N)[C@@H](c3ccco3)C(C(C)=O)=C2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169290851 KG Annotated Reactive CC(=O)OC[C@@H]1O[C@H](N2C(S)=C(C#N)[C@@H](c3ccco3)C(C(C)=O)=C2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169290852 KG Annotated Reactive C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC[C@@H](C1)OC/C=C\c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169291268 KG Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CO)[C@@H]3OC ZINC000169291434 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC[C@H](C1)OC/C=C\c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169291479 KG Annotated Mild CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(C(N)=O)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)CC=CN6CC[C@]43[C@@H]65)C2)C1 ZINC000169291686 KG Annotated Anodyne C/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(/C)C(=O)O[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1 ZINC000169291701 KG Annotated Anodyne C/C=C(\C)[C@H]1OC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C\C[C@H](O)[C@@H]1C ZINC000169291739 KG Annotated Anodyne C/C=C(\C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C\C[C@H](O)[C@@H]1C ZINC000169291796 KG Annotated Anodyne C/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(/C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1 ZINC000169291818 KG Annotated Anodyne CO[C@H]1[C@@H](OC(C)=O)[C@@H](OC(N)=O)[C@@H](C)O[C@@H]1N1C(=O)/C(=C(\O)[C@H]2[C@@H](C)CC[C@@H]3[C@@H]2[C@H](C)CC[C@H]3O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3ccc(C)[nH]3)[C@H](O)[C@@H](C)O2)C(=O)[C@@H]1C(C)C ZINC000169291878 KG Annotated Mild CO[C@H]1[C@@H](OC(C)=O)[C@@H](OC(N)=O)[C@@H](C)O[C@@H]1N1C(=O)/C(=C(\O)[C@H]2[C@@H](C)CC[C@@H]3[C@@H]2[C@@H](C)CC[C@H]3O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3ccc(C)[nH]3)[C@H](O)[C@@H](C)O2)C(=O)[C@@H]1C(C)C ZINC000169291879 KG Annotated Mild CO[C@H]1[C@@H](OC(C)=O)[C@@H](OC(N)=O)[C@@H](C)O[C@@H]1N1C(=O)/C(=C(\O)[C@@H]2[C@@H](C)CC[C@@H]3[C@@H]2[C@H](C)CC[C@H]3O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3ccc(C)[nH]3)[C@H](O)[C@@H](C)O2)C(=O)[C@@H]1C(C)C ZINC000169291880 KG Annotated Mild CO[C@H]1[C@@H](OC(C)=O)[C@@H](OC(N)=O)[C@@H](C)O[C@@H]1N1C(=O)/C(=C(\O)[C@@H]2[C@@H](C)CC[C@@H]3[C@@H]2[C@@H](C)CC[C@H]3O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3ccc(C)[nH]3)[C@H](O)[C@@H](C)O2)C(=O)[C@@H]1C(C)C ZINC000169291881 KG Annotated Mild C/C=C(\C)C(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)O[C@H]1C=COC=C2C[C@@]3(SC)C(=O)N4c5c(O)cccc5[C@@H](O)[C@@]4(SC)C(=O)N3[C@@H]21 ZINC000169291921 KG Annotated Mild C/C=C(\C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)O[C@H]1C=COC=C2C[C@@]3(SC)C(=O)N4c5c(O)cccc5[C@@H](O)[C@@]4(SC)C(=O)N3[C@@H]21 ZINC000169291922 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC[C@@H](C1)OCCC/C=C\c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169291941 KG Annotated Mild CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCC/C=C\CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1 ZINC000169291965 KG Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@@H](C)O[C@H]5O[C@@H]4[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000169292017 KG Annotated Clean C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC(C1)OCCC/C=C\c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169292050 KG Annotated Mild C/C=C(\C)[C@H]1OC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C\C[C@H](O)[C@@H]1C ZINC000169292096 KG Annotated Anodyne CC[C@@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169292262 KG Annotated Mild in-man CC[C@@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169292263 KG Annotated Mild in-man C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2C[C@@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C ZINC000169292264 KG Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@@H](C)[C@@H]2C[C@@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C ZINC000169292265 KG Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@H](C)[C@@H]2C[C@@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C ZINC000169292266 KG Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C ZINC000169292267 KG Annotated Anodyne CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000169292276 KG Annotated Anodyne C=C1/C=C/[C@H](OC(=O)COC(=O)CC(C)C)[C@@]2(C)[C@@H](OC(C)=O)CCC(=C)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000169292319 KG Annotated Reactive CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2cnc3ccccc3c2)/C=C\[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000169292412 KG Annotated Mild CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2cnc3ccccc3c2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000169292413 KG Annotated Mild CC(C)[C@@H]1OC(=O)/C=C\C=C/C=C\C=C/C=C\C=C/C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C ZINC000169292652 KG Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C/C=C\C=C/C=C\C=C/C=C\C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C ZINC000169292653 KG Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C\C=C\C=C/C=C\C=C/C=C\C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C ZINC000169292654 KG Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C\C=C/C=C\C=C/C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C ZINC000169292655 KG Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](CO)C[C@H](C)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccc(O)c(O)c2)[C@@H]3[C@@H]1C ZINC000169292711 KG Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](CO)C[C@H](C)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccc(O)c(O)c2)[C@@H]3[C@@H]1C ZINC000169292712 KG Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](CO)C[C@H](C)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccc(O)c(O)c2)[C@@H]3[C@@H]1C ZINC000169292713 KG Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](CO)C[C@H](C)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccc(O)cc2)[C@@H]3[C@@H]1C ZINC000169292790 KG Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](CO)C[C@H](C)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccc(O)cc2)[C@@H]3[C@@H]1C ZINC000169292791 KG Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](CO)C[C@H](C)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccc(O)cc2)[C@@H]3[C@@H]1C ZINC000169292792 KG Annotated Mild Cc1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\O[C@@H]3CC[C@@H](F)C3)C(=O)Nc3cc(F)cc(F)c3)CC2)cc1N ZINC000169292848 KG Annotated Anodyne Cc1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\O[C@H]3CC[C@@H](F)C3)C(=O)Nc3cc(F)cc(F)c3)CC2)cc1N ZINC000169292849 KG Annotated Anodyne O=S(=O)(O)c1ccc2c(c1)cc(S(=O)(=O)O)c1nn(-c3ccc(/C=C/c4ccc(-n5nc6c(S(=O)(=O)O)cc7cc(S(=O)(=O)O)ccc7c6n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)nc12 ZINC000169292911 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000169293065 KG Annotated Anodyne CC[C@@H]1/C=C\[C@H](O)[C@H](C)OC(=O)/C(C)=C\CC(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)CC1)C2=O ZINC000169293128 KG Annotated Mild CC[C@@H]1/C=C\[C@H](O)[C@H](C)OC(=O)/C(C)=C/CC(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)CC1)C2=O ZINC000169293129 KG Annotated Mild COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C[C@H](OC(=O)Cc4cccc(O)c4)C[C@@H]2N3C)cc(OC)c1OC ZINC000169293395 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000169293490 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000169293491 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000169293493 KG Annotated Anodyne CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2ccnc3ccccc23)/C=C\[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000169293648 KG Annotated Mild CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2ccnc3ccccc23)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000169293649 KG Annotated Mild CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000169293777 KG Annotated Clean CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000169293778 KG Annotated Clean CCC[C@@]1(C(=O)OCC)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000169293779 KG Annotated Clean C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4ccc(c(Cl)c4)O[C@@H]4C#C/C=C\3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)c2NC1=O ZINC000169293952 KG Annotated Mild O=C1OCC/C=C\CC/C=C\C(=N\OCC(=O)N2CCCCC2)Cc2cc(OP(=O)(O)O)cc(O)c21 ZINC000169294063 KG Annotated Mild O=C1OCC/C=C\CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(OP(=O)(O)O)cc(O)c21 ZINC000169294064 KG Annotated Mild O=C1OCC/C=C/CC/C=C\C(=N\OCC(=O)N2CCCCC2)Cc2cc(OP(=O)(O)O)cc(O)c21 ZINC000169294065 KG Annotated Mild COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 ZINC000169294147 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 ZINC000169294148 KG Annotated Anodyne O=C(C[C@@H]1C/C=C\CC[C@@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1 ZINC000169294158 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1 ZINC000169294185 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1 ZINC000169294186 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1 ZINC000169294187 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1 ZINC000169294188 KG Annotated Anodyne COc1ccc(CNC(=O)O[C@@]23CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]2(O)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1OC ZINC000169294247 KG Annotated Anodyne C[C@@H]1C/C=C\CC/C=C\C(=N\OCC(=O)N2CCCCC2)Cc2cc(OP(=O)(O)O)cc(OP(=O)(O)O)c2C(=O)O1 ZINC000169294343 KG Annotated Mild C[C@@H]1C/C=C/CC/C=C\C(=N\OCC(=O)N2CCCCC2)Cc2cc(OP(=O)(O)O)cc(OP(=O)(O)O)c2C(=O)O1 ZINC000169294344 KG Annotated Mild C[C@@H]1C/C=C\CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(OP(=O)(O)O)cc(OP(=O)(O)O)c2C(=O)O1 ZINC000169294345 KG Annotated Mild C[C@H]1O[C@H](O[C@H]2C[C@](O)([C@@H](C)OC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@H]1O ZINC000169294574 KG Annotated Clean C[C@H]1O[C@H](O[C@H]2C[C@](O)([C@@H](C)OC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O ZINC000169294575 KG Annotated Clean O=C1OCC/C=C\CC/C=C\C(=N\OCC(=O)N2CCCCC2)Cc2cc(OCOP(=O)(O)O)cc(O)c21 ZINC000169294622 KG Annotated Mild O=C1OCC/C=C\CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(OCOP(=O)(O)O)cc(O)c21 ZINC000169294623 KG Annotated Mild O=C1OCC/C=C/CC/C=C\C(=N\OCC(=O)N2CCCCC2)Cc2cc(OCOP(=O)(O)O)cc(O)c21 ZINC000169294624 KG Annotated Mild O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@H]1C(=O)N(CCN1CCCCC1)[C@@H]3C(=O)NC1CCCCC1 ZINC000169294671 KG Annotated Anodyne O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@]21O3 ZINC000169294672 KG Annotated Anodyne O=C(Nc1ccc(Br)cc1)[C@H]1[C@@H]2C(=O)N(CCN3CCCCC3)[C@H](C(=O)NC3CCCCC3)[C@]23C=C[C@H]1O3 ZINC000169294673 KG Annotated Anodyne COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@@H]([C@@H]21)N3C)OCO4 ZINC000169294677 KG Annotated Clean Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C/[C@H](C)COC(=O)N[C@@H](C)C(=O)C/C=C\[C@H]2C)cc1 ZINC000169294796 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C\[C@H](C)COC(=O)N[C@@H](C)C(=O)C/C=C/[C@H]2C)cc1 ZINC000169294797 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000169294844 KG Annotated Anodyne C[C@]1(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000169294960 KG Annotated Anodyne C[C@](O)(c1ccc(S(=O)(=O)N2CCC[C@]2(C)C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)cc1)C(F)(F)F ZINC000169294961 KG Annotated Anodyne C[C@]1(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1ccc(Br)s1 ZINC000169295021 KG Annotated Anodyne C[C@]1(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1ccc(Br)s1 ZINC000169295023 KG Annotated Anodyne CC(=O)Oc1cc(OS(=O)(=O)O)cc(-c2nc3ccccc3c(=O)n2CCCCn2cc(Cn3c(-c4cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c4)nc4ccccc4c3=O)nn2)c1 ZINC000169295298 KG Annotated Anodyne CO[C@@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C\C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O ZINC000169295315 KG Annotated Mild CO[C@@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O ZINC000169295316 KG Annotated Mild CO[C@@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O ZINC000169295317 KG Annotated Mild CO[C@@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O ZINC000169295318 KG Annotated Mild CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(N)=O)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169295525 KG Annotated Anodyne CNc1nc(CN(CCCNCCCCCCCCCCCCNCCCN(Cc2nc(NC)nc(NC)n2)Cc2nc(NC)nc(NC)n2)Cc2nc(NC)nc(NC)n2)nc(NC)n1 ZINC000169295555 KG Annotated Anodyne O=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)O)c2)n1CCCCn1cc(Cn2c(-c3cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c3)nc3ccccc3c2=O)nn1 ZINC000169295571 KG Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O ZINC000169295722 KG Annotated Anodyne CCc1[nH]c2nc(Sc3ccc4c(N5CC[C@@H](N)C5)nc(C(=O)O)nc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl ZINC000169295726 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O ZINC000169295766 KG Annotated Anodyne CC(C)(C)[C@@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C/C[C@@H](CC(=O)NCCO)C(=O)N1 ZINC000169296009 KG Annotated Anodyne CC[C@]1(NC(=O)NCCO)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169296331 KG Annotated Anodyne CC[C@H]1CCCCN1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169296416 KG Annotated Anodyne CO[C@@H]1[C@H](O[C@H]2[C@H](OC)CO[C@@H](O[C@H]3C[C@H]4CC(=O)[C@@]5(O)O[C@H](C[C@H]5C)C(C)(C)[C@@H](/C=C/C#C/C=C/C(C)C)OC(=O)C[C@H](O4)[C@@H]3C)[C@@H]2OC)O[C@@H](C)[C@@H](O)[C@@H]1OC ZINC000169296960 KG Annotated Mild CO[C@@H]1[C@H](O[C@H]2[C@H](OC)CO[C@@H](O[C@H]3C[C@H]4CC(=O)[C@@]5(O)O[C@H](C[C@H]5C)C(C)(C)[C@@H](/C=C/C=C/C(C)C)OC(=O)C[C@H](O4)[C@@H]3C)[C@@H]2OC)O[C@@H](C)[C@@H](O)[C@@H]1OC ZINC000169296962 KG Annotated Anodyne CC(C)[C@H]1Oc2ccc(cc2)/C=C/NC(=O)[C@H]([C@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C ZINC000169297177 KG Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@@](C)([C@H]21)[C@@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@H]21 ZINC000169298563 KG Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@]13C=C[C@@](C)([C@H]21)[C@@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@H]21 ZINC000169298564 KG Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@]13C=C[C@@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@H]21 ZINC000169298565 KG Annotated Mild CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169298617 KG Annotated Mild CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@H]3OC/C=C\Cc4ccccc4C(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@@H]3C(C)=C1C2(C)C ZINC000169298686 KG Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@H]3OC/C=C/Cc4ccccc4C(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@@H]3C(C)=C1C2(C)C ZINC000169298687 KG Annotated Anodyne COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)/C=C(/C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2 ZINC000169298708 KG Annotated Mild COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)/C=C(/C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2 ZINC000169298709 KG Annotated Mild COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)/C=C(/C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2 ZINC000169298710 KG Annotated Mild COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)/C=C(/C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2 ZINC000169298711 KG Annotated Mild CCC/C=C\c1ccc(CN2[C@@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1 ZINC000169298712 KG Annotated Anodyne O=C(Nc1cccc(Cl)c1)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@H]1C(=O)N(CCN1CCCCC1)[C@@H]3C(=O)NC1CCCCC1 ZINC000169298726 KG Annotated Anodyne O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@]21O3 ZINC000169298728 KG Annotated Anodyne O=C(Nc1cccc(Cl)c1)[C@H]1[C@@H]2C(=O)N(CCN3CCCCC3)[C@H](C(=O)NC3CCCCC3)[C@]23C=C[C@H]1O3 ZINC000169298729 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N(CCN2CCCCC2)[C@@H]4C(=O)NC2CCCCC2)c1 ZINC000169298763 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@H]2C(=O)N(CCN2CCCCC2)[C@@H]4C(=O)NC2CCCCC2)c1 ZINC000169298765 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCN4CCCCC4)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)c1 ZINC000169298766 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCN4CCCCC4)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)c1 ZINC000169298767 KG Annotated Anodyne C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@@]2(Br)CBr)[C@]2(C)C(=O)[C@H](Br)[C@H](Br)[C@@]12O ZINC000169299169 KG Annotated Reactive C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@@]2(Br)CBr)[C@]2(C)C(=O)[C@H](Br)[C@@H](Br)[C@@]12O ZINC000169299170 KG Annotated Reactive C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@@]2(Br)CBr)[C@]2(C)C(=O)[C@@H](Br)[C@H](Br)[C@@]12O ZINC000169299171 KG Annotated Reactive C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@@]2(Br)CBr)[C@]2(C)C(=O)[C@@H](Br)[C@@H](Br)[C@@]12O ZINC000169299172 KG Annotated Reactive CCCCN(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000169299266 KG Annotated Anodyne CCCCN(C)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000169299267 KG Annotated Anodyne CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1 ZINC000169299402 KG Annotated Anodyne CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1 ZINC000169299403 KG Annotated Anodyne COC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 ZINC000169299640 KG Annotated Anodyne COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 ZINC000169299641 KG Annotated Anodyne C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169299663 KG Annotated Anodyne CC[C@H]1CCCCN1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169300053 KG Annotated Anodyne C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169300169 KG Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](OC(C)=O)C[C@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@]4(C)[C@@H]2C[C@@H](OC(C)=O)[C@H]1[C@@H]3OC(C)=O ZINC000169300207 KG Annotated Mild Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C/[C@H]2C)cc1 ZINC000169300274 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C\[C@H]2C)cc1 ZINC000169300275 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C/[C@H]2C)cc1 ZINC000169300276 KG Annotated Anodyne C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@](c5ccccc5)(O[C@@H]1[C@@H]3[C@H](O)[C@](O)(COC(=O)/C=C/C=C/CCCCC)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@H]14)O2 ZINC000169300292 KG Annotated Mild CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H](N(C)C)[C@@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000169300381 KG Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H](N(C)C)[C@@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000169300382 KG Annotated Clean CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000169300383 KG Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000169300384 KG Annotated Clean CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)OC[C@@]4(C(=O)[C@H](OC(=O)c5ccccc5)[C@H]5C[C@](C)(OC(C)=O)[C@@H]5[C@@H]34)[C@H](OC(C)=O)[C@@H]12 ZINC000169300869 KG Annotated Anodyne CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)OC[C@@]4(C(=O)[C@H](OC(=O)c5ccccc5)[C@H]5C[C@](C)(OC(C)=O)[C@H]5[C@@H]34)[C@H](OC(C)=O)[C@@H]12 ZINC000169300870 KG Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C\C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169301409 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C\C=C\C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169301410 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C\C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169301411 KG Annotated Mild O=S(=O)(N[C@@H]1C[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)[C@@H]2CCCC[C@@H]12)OCC(Cl)(Cl)Cl ZINC000169301536 KG Annotated Anodyne O=S(=O)(N[C@H]1C[C@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)[C@@H]2CCCC[C@@H]12)OCC(Cl)(Cl)Cl ZINC000169301537 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5CC(C6=CC(=O)O[C@@H]6O)=C(C)[C@H]5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000169301722 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5CC(C6=CC(=O)O[C@@H]6O)=C(C)[C@@H]5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000169301723 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5CC(C6=CC(=O)O[C@H]6O)=C(C)[C@H]5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000169301724 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5CC(C6=CC(=O)O[C@H]6O)=C(C)[C@@H]5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000169301726 KG Annotated Anodyne O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC[C@@H](O)[C@@H](O)[C@@H](O)CO ZINC000169301929 KG Annotated Mild O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC[C@@H](O)[C@H](O)[C@@H](O)CO ZINC000169301930 KG Annotated Mild O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC[C@H](O)[C@H](O)[C@@H](O)CO ZINC000169301931 KG Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1 ZINC000169302039 KG Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)C)=C(NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169302156 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)C)=C(NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169302157 KG Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)C)=C(NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169302158 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)C)=C(NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169302159 KG Annotated Mild C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](C6=C[C@@H](O)OC6=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000169302514 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](C6=C[C@H](O)OC6=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000169302515 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](C6=CC(=O)O[C@@H]6O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000169302670 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](C6=CC(=O)O[C@H]6O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000169302672 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169302834 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169302837 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169302839 KG Annotated Mild O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@H]1C(=O)N(CCN1CCCCC1)[C@@H]3C(=O)NC1CCCCC1 ZINC000169302970 KG Annotated Anodyne O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]3C=C[C@]21O3 ZINC000169302972 KG Annotated Anodyne O=C(Nc1ccc(Cl)cc1)[C@H]1[C@@H]2C(=O)N(CCN3CCCCC3)[C@H](C(=O)NC3CCCCC3)[C@]23C=C[C@H]1O3 ZINC000169302973 KG Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1 ZINC000169303011 KG Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1 ZINC000169303014 KG Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169303045 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169303049 KG Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)/C(C)=C/C(=O)[C@@H]2C[C@@H]2[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169303051 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)/C(C)=C/C(=O)[C@@H]2C[C@@H]2[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169303054 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169303061 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169303062 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169303064 KG Annotated Mild CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](COC(=O)CCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)[C@@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)OCc1ccccc1 ZINC000169303657 KG Annotated Clean CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](COC(=O)CCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)OCc1ccccc1 ZINC000169303658 KG Annotated Clean O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCC3CCCCC3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000169303835 KG Annotated Anodyne O=C(c1ccc([N+](=O)[O-])o1)N1CCCN(CC[C@]23O[C@@]4(CCN5CCCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)CC1 ZINC000169303883 KG Annotated Bother O=C(c1ccc([N+](=O)[O-])o1)N1CCCN(CC[C@@]23O[C@@]4(CCN5CCCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)CC1 ZINC000169303885 KG Annotated Bother C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)Nc1nc(cs1)CC/C=C\c1ccc3c(c1)CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169304031 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H]2CN1C(=O)[C@H](C(C)C)Nc1nc(cs1)CC/C=C\c1ccc3c(c1)CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169304033 KG Annotated Mild CC(C)C[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CCc2ccccc2)C(=O)C1=O ZINC000169304046 KG Annotated Anodyne COc1ccc2c(c1)OCCCC/C=C/CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000169304290 KG Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000169304415 KG Annotated Anodyne CCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@]1(C)[C@@]13C[C@](O)(CO)c4ccccc4[C@@]21O3 ZINC000169304767 KG Annotated Anodyne CCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@]1(C)[C@@]13C[C@](O)(CO)c4ccccc4[C@@]21O3 ZINC000169304769 KG Annotated Anodyne CCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@]1(C)[C@@]13C[C@](O)(CO)c4ccccc4[C@@]21O3 ZINC000169304771 KG Annotated Anodyne CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@@]34[C@@H]2C[C@H]([C@@H]13)[C@@]1(OC(C)=O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(OC(C)=O)[C@H]2OC ZINC000169304901 KG Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@]1(C)[C@@]13C[C@]4(CO4)c4ccccc4[C@@]21O3 ZINC000169305038 KG Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@H]1C[C@H]2C(C)(C)[C@]1(C)[C@@]13C[C@]4(CO4)c4ccccc4[C@@]21O3 ZINC000169305041 KG Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@]1(C)[C@@]13C[C@]4(CO4)c4ccccc4[C@@]21O3 ZINC000169305042 KG Annotated Anodyne COC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@]1(C)[C@@]13C[C@]4(CO4)c4ccccc4[C@@]21O3 ZINC000169305044 KG Annotated Anodyne CCOCCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169305197 KG Annotated Anodyne CCOCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169305198 KG Annotated Anodyne CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H]2CCCN2C(=O)C/C=C/[C@H]1C ZINC000169305285 KG Annotated Anodyne CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@H]2CCCN2C(=O)C/C=C\[C@H]1C ZINC000169305286 KG Annotated Anodyne CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C/[C@H](C)[C@@H](OC)COC(=O)[C@H]2CCCN2C(=O)C/C=C/[C@H]1C ZINC000169305287 KG Annotated Anodyne O=C1NC[C@H](Cc2ccc(O)cc2)N(C[C@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)C1=O ZINC000169305488 KG Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000169305618 KG Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000169305620 KG Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000169305621 KG Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000169305622 KG Annotated Anodyne CCCCN(C)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169305659 KG Annotated Anodyne C/C1=C\[C@@H](OC(=O)CNC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306198 KG Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306201 KG Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306207 KG Annotated Reactive C/C1=C\[C@@H](OC(=O)CNC(=O)CN(C)C(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306245 KG Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)CN(C)C(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306246 KG Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)CN(C)C(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169306248 KG Annotated Reactive CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@@](C)=O)cc4)COC[C@@H]3[C@@H]2c2ccc([S@@](C)=O)cc2)CC1 ZINC000169306385 KG Annotated Anodyne CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@](C)=O)cc4)COC[C@@H]3[C@@H]2c2ccc([S@@](C)=O)cc2)CC1 ZINC000169306386 KG Annotated Anodyne COc1cc2c(cc1O)CCN[C@]21C[S@](=O)[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](C#N)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@@H]([C@H]21)N3C)OCO4 ZINC000169306632 KG Annotated Mild C#CCO[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C ZINC000169306668 KG Annotated Mild C#CCO[C@]1(C)CCN2C[C@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C ZINC000169306670 KG Annotated Mild Cn1c(CN2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169306954 KG Annotated Mild COc1ccc(Oc2ccc(N3CC(=O)N(Cc4cc5cnc(C(=O)N[C@H](C#N)CCCCN)nc5n4C)C3=O)cc2)cc1 ZINC000169306955 KG Annotated Mild COCCOCO[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C ZINC000169306979 KG Annotated Anodyne COCCOCO[C@]1(C)CCN2C[C@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C ZINC000169306982 KG Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)N(C(C)C)CCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169307108 KG Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)[C@@H](C)CC)[C@@]2(C)[C@H](C3=CCNC3=O)C[C@H]3O[C@]132 ZINC000169307153 KG Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@@]2(C)[C@H](C3=CCNC3=O)C[C@H]3O[C@]132 ZINC000169307155 KG Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)[C@@H](C)CC)[C@@]2(C)[C@H](C3=CC(=O)NC3)C[C@H]3O[C@]132 ZINC000169307161 KG Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@@]2(C)[C@H](C3=CC(=O)NC3)C[C@H]3O[C@]132 ZINC000169307163 KG Annotated Mild Cn1c(CN2CN(c3ccc(Oc4ccccc4)cc3)CC2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169307603 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCc2ccccc2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO ZINC000169307616 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO ZINC000169307618 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCc2ccccc2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO ZINC000169307621 KG Annotated Mild Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccc(I)cc1C(F)(F)F)C(S(=O)(=O)O)=C2 ZINC000169307977 KG Annotated Mild O=C1/C(=N\Nc2ccc(I)cc2Cl)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21 ZINC000169307983 KG Annotated Mild Cc1cc(-c2ccc(N/N=C3\C(=O)c4c(N)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)c(C)c2)ccc1N ZINC000169307985 KG Annotated Mild O[C@H](COCCOC[C@@H](O)Cc1cn(-c2ccc3c(c2)OCCO3)nn1)Cc1ccc(-c2ccccc2)cc1 ZINC000169307994 KG Annotated Anodyne O[C@H](COCCOC[C@@H](O)Cc1cn(-c2ccc(N3CCOCC3)cc2)nn1)Cc1ccc(-c2ccccc2)cc1 ZINC000169308001 KG Annotated Anodyne O=c1[nH]c2ccc(-n3cc(C[C@H](O)COCCOC[C@@H](O)Cc4ccc(-c5ccccc5)cc4)nn3)cc2s1 ZINC000169308004 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN(C)C)C(=O)[C@H]24)c1 ZINC000169308021 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN(C)C)C(=O)[C@H]24)c1 ZINC000169308022 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN(C)C)C(=O)[C@H]24)c1 ZINC000169308023 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN(C)C)C(=O)[C@H]24)c1 ZINC000169308024 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(OC)cc2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308239 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(OC)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308240 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(OC)cc2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308242 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(OC)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308244 KG Annotated Mild C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@@H](OC(=O)[C@@H](OC(C)=O)[C@@H](C)CC)[C@]2(C)[C@@H](c3ccoc3)CC(=O)[C@@]12O ZINC000169308391 KG Annotated Mild C=C1[C@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@@H](OC(=O)[C@@H](OC(C)=O)[C@@H](C)CC)[C@]2(C)[C@@H](c3ccoc3)CC(=O)[C@@]12O ZINC000169308395 KG Annotated Mild C=C1[C@@H]([C@@]2(C)[C@H](OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@@H](OC(=O)[C@@H](OC(C)=O)[C@@H](C)CC)[C@]2(C)[C@@H](c3ccoc3)CC(=O)[C@@]12O ZINC000169308397 KG Annotated Mild C=C1[C@H]([C@@]2(C)[C@H](OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@@H](OC(=O)[C@@H](OC(C)=O)[C@@H](C)CC)[C@]2(C)[C@@H](c3ccoc3)CC(=O)[C@@]12O ZINC000169308400 KG Annotated Mild COc1cccc(-n2nc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)c3c2-c2ccccc2S(=O)(=O)N3C)c1 ZINC000169308539 KG Annotated Anodyne CN1c2c(NC(=O)c3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(F)c3)c2-c2ccccc2S1(=O)=O ZINC000169308558 KG Annotated Anodyne CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1C/C(=N/OCCN1CCOCC1)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000169308672 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169308725 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308773 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308775 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308777 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308778 KG Annotated Mild CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@H](N(C)C)[C@H](O[C@@H]2C[C@@H]4O[C@@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@@H]4[C@@H](C)O2)[C@H](C)O1)C(=O)c1ccccc1C3=O ZINC000169309089 KG Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@H](N(C)C)[C@H](O[C@@H]2C[C@@H]4O[C@@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@@H]4[C@@H](C)O2)[C@H](C)O1)C(=O)c1ccccc1C3=O ZINC000169309091 KG Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@H](N(C)C)[C@H](O[C@H]2C[C@@H]4O[C@@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@@H]4[C@@H](C)O2)[C@H](C)O1)C(=O)c1ccccc1C3=O ZINC000169309093 KG Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@H](N(C)C)[C@H](O[C@H]2C[C@@H]4O[C@@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@@H]4[C@@H](C)O2)[C@H](C)O1)C(=O)c1ccccc1C3=O ZINC000169309096 KG Annotated Clean C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1 ZINC000169309111 KG Annotated Mild CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)/C(=C(/CC13CC4CC(CC(C4)C1)C3)NCCCN1CCOCC1)C2=O ZINC000169309226 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169309239 KG Annotated Mild CCCC(=O)O[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@@H]2CC=O)[C@H](O)[C@H]1N(C)C ZINC000169309272 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)CC(C)C)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169309279 KG Annotated Mild Cc1nn(-c2ccccc2)c(-n2ccnc2)c1[C@@H]1C(C(N)=O)=C(N)N(c2ccc(O)cc2)C2=C1C(=O)CCC2 ZINC000169310120 KG Annotated Mild Cc1nn(-c2ccccc2)c(-n2ccnc2)c1[C@H]1C(C(N)=O)=C(N)N(c2ccc(O)cc2)C2=C1C(=O)CCC2 ZINC000169310121 KG Annotated Mild CON1C(=O)[C@@]2(C[C@@H]3N=C([C@](C)(O)C[C@@H](C)[C@@]45ON4[C@H]4C[C@@]6(C(=O)N(OC)c7ccccc76)[C@H]6C[C@@H]5[C@@H]4CO6)[C@@H]4C[C@H]2OC[C@H]34)c2ccccc21 ZINC000169310190 KG Annotated Anodyne CON1C(=O)[C@@]2(C[C@@H]3N=C([C@@](C)(O)C[C@@H](C)[C@@]45ON4[C@H]4C[C@@]6(C(=O)N(OC)c7ccccc76)[C@H]6C[C@@H]5[C@@H]4CO6)[C@@H]4C[C@H]2OC[C@H]34)c2ccccc21 ZINC000169310192 KG Annotated Anodyne CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@]21C(=O)N(Cc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)c2ccccc21 ZINC000169310506 KG Annotated Reactive CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)N(Cc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)c2ccccc21 ZINC000169310507 KG Annotated Reactive COc1ccc(-n2cc(CN3C(=O)[C@@]4(C(C#N)=C(N)OC5=C4C(=O)CC(C)(C)C5)c4ccccc43)nn2)cc1 ZINC000169310516 KG Annotated Reactive COc1ccc(-n2cc(CN3C(=O)[C@]4(C(C#N)=C(N)OC5=C4C(=O)CC(C)(C)C5)c4ccccc43)nn2)cc1 ZINC000169310517 KG Annotated Reactive CCCCCCCCCC(=O)O[C@H]1C=C2[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]23[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C[C@@H](C)[C@@](C)(C[C@H](O)C2=CCOOC2)[C@@H]3C1 ZINC000169310557 KG Annotated Reactive CCCCCCCCCC(=O)O[C@H]1C=C2[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]23[C@@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C[C@@H](C)[C@@](C)(C[C@H](O)C2=CCOOC2)[C@@H]3C1 ZINC000169310559 KG Annotated Reactive CCCCCCCCCC(=O)O[C@H]1C=C2[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]23[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C[C@@H](C)[C@@](C)(C[C@@H](O)C2=CCOOC2)[C@@H]3C1 ZINC000169310560 KG Annotated Reactive CCCCCCCCCC(=O)O[C@H]1C=C2[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]23[C@@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C[C@@H](C)[C@@](C)(C[C@@H](O)C2=CCOOC2)[C@@H]3C1 ZINC000169310562 KG Annotated Reactive CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)/C(=C(\C)NCc1cccc(CN3CCC(C)CC3)c1)C2=O ZINC000169310572 KG Annotated Mild COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)/C(=C(/CCCOc1ccccc1)NCCCOC(C)C)C2=O ZINC000169310908 KG Annotated Mild CCC[C@@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCC2)C(=O)C1=O ZINC000169311271 KG Annotated Anodyne CCC[C@@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](Cc1ccc(O)cc1)N1C[C@@H](Cc2ccc(O)cc2)N(CC2CCCC2)C(=O)C1=O ZINC000169311272 KG Annotated Anodyne CCC[C@@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCC2)C(=O)C1=O ZINC000169311283 KG Annotated Anodyne CCC[C@@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@@H](Cc2ccc(O)cc2)N(CC2CCCC2)C(=O)C1=O ZINC000169311285 KG Annotated Anodyne CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000169311755 KG Annotated Anodyne CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000169311756 KG Annotated Anodyne CCC[C@@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000169311757 KG Annotated Anodyne NS(=O)(=O)c1ccc([C@@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000169313169 KG Annotated Mild NS(=O)(=O)c1ccc([C@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000169313170 KG Annotated Mild CNS(=O)(=O)c1ccc([C@@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000169313171 KG Annotated Mild CNS(=O)(=O)c1ccc([C@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000169313172 KG Annotated Mild CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169313674 KG Annotated Clean CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169313675 KG Annotated Clean CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169313676 KG Annotated Clean CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169313677 KG Annotated Clean CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O ZINC000169313708 KG Annotated Anodyne CCCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@@H]2OC[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)cc3)[C@@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169313967 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC(C)CC3)C(=O)[C@H]24)c1 ZINC000169314021 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC(C)CC3)C(=O)[C@H]24)c1 ZINC000169314022 KG Annotated Anodyne CC1=C2NC(=O)/C=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(/C)C(=O)c3c(O)c(C)c(O)c(c3C1=O)C2=O ZINC000169314371 KG Annotated Mild CC1=C2NC(=O)/C=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)c3c(O)c(C)c(O)c(c3C1=O)C2=O ZINC000169314372 KG Annotated Mild CC1=C2NC(=O)/C=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(/C)C(=O)c3c(O)c(C)c(O)c(c3C1=O)C2=O ZINC000169314375 KG Annotated Mild CC1=C2NC(=O)/C=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)c3c(O)c(C)c(O)c(c3C1=O)C2=O ZINC000169314376 KG Annotated Mild CCN1CN([C@@H](C(=O)Nc2ccccc2NC(=O)OCC(C)C)C(=O)c2ccccc2)S(=O)(=O)N1CC ZINC000169314755 KG Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCCC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 ZINC000169314826 KG Annotated Mild C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@@H]12 ZINC000169315162 KG Annotated Mild C[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@@H]12 ZINC000169315164 KG Annotated Mild C[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@@H]12 ZINC000169315166 KG Annotated Mild Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1 ZINC000169315421 KG Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1 ZINC000169315423 KG Annotated Anodyne CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN([C@@H](C(=O)OCCO)c2ccc(Cl)cc2)CN1C ZINC000169317090 KG Annotated Anodyne CC1=C2NC(=O)/C=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(/C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O ZINC000169317214 KG Annotated Mild CC1=C2NC(=O)/C=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O ZINC000169317216 KG Annotated Mild CC1=C2NC(=O)/C=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(/C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O ZINC000169317218 KG Annotated Mild C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@@H](c3ccoc3)[C@@H](OC(=O)[C@H](OC(C)=O)C(C)C)[C@H]3O[C@]132 ZINC000169317531 KG Annotated Mild CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@H](C(C)=O)Cc3c2c(O)cc2c(=O)c4ccccc4oc32)[C@@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000169319117 KG Annotated Bother CC(=O)OC[C@H]1O[C@H](O[C@H]2C[C@H](C(C)=O)Cc3c2c(O)cc2c(=O)c4ccccc4oc32)[C@@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000169319119 KG Annotated Bother CCNS(=O)(=O)c1cccc(-n2[nH]c(C)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)c1 ZINC000169319688 KG Annotated Clean CC(=O)C1=C(O)/C(=C(\C)Nc2cc(NS(=O)(=O)c3ccccc3)cc(NS(=O)(=O)c3ccccc3)c2)C(=O)OC1=O ZINC000169320187 KG Annotated Reactive C/C(=N\Nc1ccccc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169320605 KG Annotated Mild CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CC)[C@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O ZINC000169320721 KG Annotated Mild CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(C)=O)[C@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O ZINC000169320816 KG Annotated Mild CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169320825 KG Annotated Mild CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(C)=O)[C@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O ZINC000169320831 KG Annotated Mild COc1ccc(/N=C(\C)C2=C(O)[C@H](N)[C@@H]3Cc4c(c(O)c5c(O)c(C)ccc5c4C)C(=O)[C@]3(O)C2=O)cc1 ZINC000169321386 KG Annotated Mild C/C(=N\c1ccc(O)cc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169321390 KG Annotated Mild C/C(=N\c1ccc(CC(=O)O)cc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169321396 KG Annotated Mild C/C(=N\c1ccc(C(=O)O)cc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169321404 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](N(C)C(C)=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169322644 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](N(C)C(C)=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169322645 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](N(C)C(C)=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169322648 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](N(C)C(C)=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169322651 KG Annotated Mild Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1Cl ZINC000169322900 KG Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1Cl ZINC000169322903 KG Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1Cl ZINC000169322905 KG Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1Cl ZINC000169322907 KG Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2OC(=O)CCC(=O)O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169323372 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)CCC(=O)O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169323379 KG Annotated Mild CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CCC(=O)O)[C@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O ZINC000169323387 KG Annotated Mild CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CCCC(=O)O)[C@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O ZINC000169323394 KG Annotated Mild COc1cc(C2=NO[C@@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)ccc1O ZINC000169323576 KG Annotated Anodyne COc1cc(C2=NO[C@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)ccc1O ZINC000169323579 KG Annotated Anodyne COc1ccc(C2=NO[C@@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)cc1O ZINC000169323582 KG Annotated Anodyne COc1ccc(C2=NO[C@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)cc1O ZINC000169323583 KG Annotated Anodyne COc1ccc(C2=NO[C@@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)cc1N ZINC000169323602 KG Annotated Anodyne COc1ccc(C2=NO[C@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)cc1N ZINC000169323603 KG Annotated Anodyne CNC(=O)[C@H](C)NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1 ZINC000169324484 KG Annotated Reactive CC[C@H](C)[C@@H]1NC(=O)c2coc(n2)[C@H]([C@@H](C)CC)NC(=O)c2csc(n2)CNC(=O)c2coc1n2 ZINC000169324666 KG Annotated Anodyne C=C1[C@H](OC(C)=O)C[C@@H](OC(C)=O)C(C)(C)/C=C\[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000169325470 KG Annotated Mild CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4ccc(F)c(F)c4)cn32)C2CCCCC2)CC1 ZINC000169325502 KG Annotated Anodyne COc1cc2c(O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000169325739 KG Annotated Anodyne O=C(OC[C@H]1O[C@@H](n2ncccc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000169325886 KG Annotated Anodyne O=C1C(Br)=C(Br)[C@@](O)(C(Br)Br)[C@@H]1Br ZINC000169326111 KG Annotated Reactive COc1ccc(C2=NO[C@@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)cc1[N+](=O)[O-] ZINC000169327069 KG Annotated Bother COc1ccc(C2=NO[C@H](COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)cc1[N+](=O)[O-] ZINC000169327071 KG Annotated Bother CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)N(C)C)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169328034 KG Annotated Anodyne O=C1C(=O)N(C[C@H](CO)N[C@@H]2C(=O)N(C3CCCCC3)[C@@H]2/C=C/c2ccccc2)c2ccc(Cl)cc21 ZINC000169328168 KG Annotated Anodyne O=C1C(=O)N(C[C@@H](CO)N[C@@H]2C(=O)N(C3CCCCC3)[C@@H]2/C=C/c2ccccc2)c2ccc(Cl)cc21 ZINC000169328169 KG Annotated Anodyne O=C1C(=O)N(C[C@H](CO)N[C@@H]2C(=O)N(c3ccc(Cl)cc3)[C@@H]2/C=C/c2ccccc2)c2ccc(F)cc21 ZINC000169328175 KG Annotated Anodyne O=C1C(=O)N(C[C@@H](CO)N[C@@H]2C(=O)N(c3ccc(Cl)cc3)[C@@H]2/C=C/c2ccccc2)c2ccc(F)cc21 ZINC000169328176 KG Annotated Anodyne CC[C@]1(O)C[C@@H]2C[C@H](c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3CCN(C2)C1 ZINC000169328203 KG Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)N[C@@H]5CCSC5=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169328964 KG Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCS)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169329007 KG Annotated Mild O=C(NC[C@@H]1C[C@@H]2C=C[C@@H]1C2)NS(=O)(=O)N1CCC(CCNC(=O)c2cc(Cl)cc3cccnc23)CC1 ZINC000169329077 KG Annotated Anodyne CCNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32 ZINC000169329910 KG Annotated Anodyne Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 ZINC000169330021 KG Annotated Clean Cc1[nH]n(-c2ccc(S(C)(=O)=O)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 ZINC000169330539 KG Annotated Clean CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCC#N)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169330652 KG Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](C(C)C)OC(=O)CCNC2=O)cc1 ZINC000169330968 KG Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCNC(C)=O)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169331131 KG Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169331567 KG Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCC(=N)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169331654 KG Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C\C=C/C=C\C=C/C=C\C=C/C[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C\[C@@H]1C ZINC000169331848 KG Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C/C=C\C=C/C=C\C=C/C=C\C[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C\[C@@H]1C ZINC000169331849 KG Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C\C=C\C=C/C=C\C=C/C=C\C[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C\[C@@H]1C ZINC000169331850 KG Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C\C=C/C=C\C=C/C[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)/C=C\[C@@H]1C ZINC000169331852 KG Annotated Anodyne N=c1ccn2c(n1)O[C@@H]1[C@H](OC(=O)c3ccccc3Cl)[C@@H](COC(=O)c3ccccc3Cl)O[C@H]12 ZINC000169331868 KG Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCOC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169331899 KG Annotated Anodyne N/C(=N\O[C@@H]1CCCCO1)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/O[C@@H]3CCCCO3)cc2)cc1 ZINC000169331911 KG Annotated Mild N/C(=N\O[C@H]1CCCCO1)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/O[C@@H]3CCCCO3)cc2)cc1 ZINC000169331912 KG Annotated Mild N/C(=N\O[C@H]1CCCCO1)Nc1ccc(C(=O)Nc2ccc(N/C(N)=N/O[C@@H]3CCCCO3)cc2)cc1 ZINC000169331913 KG Annotated Mild N/C(=N\O[C@H]1CCCCO1)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/O[C@H]3CCCCO3)cc2)cc1 ZINC000169331914 KG Annotated Mild COc1cc2c(O[C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000169332093 KG Annotated Anodyne CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\CO)[C@H]1OC(=O)c1ccccc1)O4)C2(C)C ZINC000169332154 KG Annotated Anodyne CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(/CO)[C@H]1OC(=O)c1ccccc1)O4)C2(C)C ZINC000169332156 KG Annotated Anodyne N=c1ccn2c(n1)O[C@@H]1[C@H](OC(=O)c3cccc(Cl)c3)[C@@H](COC(=O)c3cccc(Cl)c3)O[C@H]12 ZINC000169332163 KG Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H]([C@H](C)O)NC(=O)/C=C\C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O ZINC000169332197 KG Annotated Anodyne C/C=C/C(=O)OC[C@@H](C)[C@@]1(O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)cc3)[C@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169332241 KG Annotated Anodyne N=c1ccn2c(n1)O[C@@H]1[C@H](OC(=O)c3ccc(Cl)cc3)[C@@H](COC(=O)c3ccc(Cl)cc3)O[C@H]12 ZINC000169332346 KG Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1O)O4)C2(C)C ZINC000169332382 KG Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(/C)[C@H]1O)O4)C2(C)C ZINC000169332383 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1O)O4)C2(C)C ZINC000169332384 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(/C)[C@H]1O)O4)C2(C)C ZINC000169332385 KG Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(\C)[C@H]1OC(C)=O)O4)C2(C)C ZINC000169332386 KG Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(/C)[C@H]1OC(C)=O)O4)C2(C)C ZINC000169332387 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(\C)[C@H]1OC(C)=O)O4)C2(C)C ZINC000169332388 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(/C)[C@H]1OC(C)=O)O4)C2(C)C ZINC000169332389 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@@H](C)[C@H]3O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C ZINC000169332397 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1/C(C)=C\[C@@]23O[C@@]2(C[C@@H](C)[C@H]3O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C ZINC000169332398 KG Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@@H](C)[C@@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1O)O4)C2(C)C ZINC000169332400 KG Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@@H](C)[C@@H](OC(C)=O)[C@]3(/C=C(/C)[C@H]1O)O4)C2(C)C ZINC000169332403 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@@H](C)[C@@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1O)O4)C2(C)C ZINC000169332405 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@@H](C)[C@@H](OC(C)=O)[C@]3(/C=C(/C)[C@H]1O)O4)C2(C)C ZINC000169332406 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1/C(C)=C\[C@@]23O[C@@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C ZINC000169332411 KG Annotated Anodyne C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C/C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1 ZINC000169332427 KG Annotated Anodyne COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)N[C@H]3[C@@H](OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)cccc12 ZINC000169332574 KG Annotated Clean CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@@H]2[C@@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169332663 KG Annotated Anodyne CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@@H]2[C@@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169332664 KG Annotated Anodyne CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@@H]2[C@@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169332665 KG Annotated Anodyne CCOC(=O)C1=C(N)N=C2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3N=CN2N=C1 ZINC000169332695 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)Nc2ccc(C(F)(F)F)cc2)C3=N1 ZINC000169333153 KG Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)C[C@@H]2C)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169335120 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)C[C@H]2C)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169335126 KG Annotated Mild COC(=O)c1ccc([C@@H]2SCC(=O)N2c2ccc(N3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)cn2)c(OC)c1 ZINC000169335142 KG Annotated Anodyne COC(=O)c1ccc([C@H]2SCC(=O)N2c2ccc(N3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)cn2)c(OC)c1 ZINC000169335143 KG Annotated Anodyne COC(=O)c1ccc([C@@H]2SCC(=O)N2c2ccc(N3CCN(S(=O)(=O)c4ccccc4)CC3)cn2)c(OC)c1 ZINC000169335150 KG Annotated Anodyne COC(=O)c1ccc([C@H]2SCC(=O)N2c2ccc(N3CCN(S(=O)(=O)c4ccccc4)CC3)cn2)c(OC)c1 ZINC000169335151 KG Annotated Anodyne COC(=O)c1ccc([C@@H]2SCC(=O)N2c2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cn2)c(OC)c1 ZINC000169335152 KG Annotated Anodyne COC(=O)c1ccc([C@H]2SCC(=O)N2c2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cn2)c(OC)c1 ZINC000169335153 KG Annotated Anodyne N=c1ccn2c(n1)O[C@@H]1[C@H](OC(=O)CCCCCN3C(=O)c4ccccc4C3=O)[C@@H](COC(=O)CCCCCN3C(=O)c4ccccc4C3=O)O[C@H]12 ZINC000169335391 KG Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3/C[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(C)=O ZINC000169335414 KG Annotated Anodyne COc1ccccc1C[C@H](C)N(C)C(=O)COCCOCC(=O)N(C)[C@H](C)Cc1ccccc1OC ZINC000169335647 KG Annotated Anodyne COc1ccccc1C[C@H](C)N(C)C(=O)COCCOCC(=O)N(C)[C@@H](C)Cc1ccccc1OC ZINC000169335648 KG Annotated Anodyne COc1ccccc1C[C@@H](C)N(C)C(=O)COCCOCC(=O)N(C)[C@H](C)Cc1ccccc1OC ZINC000169335650 KG Annotated Anodyne COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@H](O[C@@H]1O[C@H]4CO[C@@H](c5cccs5)O[C@H]4[C@H](O)[C@@H]1O)[C@H]1COC(=O)[C@@H]1C2)OCO3 ZINC000169335852 KG Annotated Anodyne COc1ccc(/C=C(C(=O)OC[C@H]2CC[C@](CO)(CCO)[C@@H](O)C2)\C(=C/c2ccc(OC)c(OC)c2)C(=O)OC[C@H]2CC[C@](CO)(CCO)[C@@H](O)C2)cc1 ZINC000169336085 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)NCc3ccccc3)C2)cc1 ZINC000169336626 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)NCc3ccccc3)C2)cc1 ZINC000169336629 KG Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)/C=C\C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000169336735 KG Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000169336736 KG Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)/C=C\C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000169336739 KG Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000169336740 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCCN(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169336745 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN(C)CCN(C)C(=O)CCn2cnc3c(N4CC[C@@H](N)C4)ncnc32)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169337146 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)[C@H](C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169337411 KG Annotated Mild C=CC(=O)OCCNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32 ZINC000169337466 KG Annotated Anodyne CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1cccc(OC)c1)NC(C)=O)C(C)(C)C)C(C)C ZINC000169337589 KG Annotated Anodyne CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1ccc(OC)cc1)NC(C)=O)C(C)(C)C)C(C)C ZINC000169337590 KG Annotated Anodyne C=CC(=O)OCCC(=O)OC[C@@H]1OC(=O)N(c2ccc(N3CCOCC3)c(F)c2)[C@@H]1c1ccc(OC)cc1 ZINC000169338403 KG Annotated Anodyne C=CC(=O)OCCC(=O)OC[C@H]1OC(=O)N(c2ccc(N3CCOCC3)c(F)c2)[C@@H]1c1ccc(OC)cc1 ZINC000169338412 KG Annotated Anodyne COc1cc(OC)c([C@@H]([C@@H](c2cnc(OC)c([N+](=O)[O-])c2)S(C)(=O)=O)N2CCCCC2)c(OC)c1 ZINC000169338524 KG Annotated Bother COc1cc(OC)c([C@H]([C@@H](c2cnc(OC)c([N+](=O)[O-])c2)S(C)(=O)=O)N2CCCCC2)c(OC)c1 ZINC000169338526 KG Annotated Bother COc1cc(OC)c([C@@H]([C@H](c2cnc(OC)c([N+](=O)[O-])c2)S(C)(=O)=O)N2CCCCC2)c(OC)c1 ZINC000169338528 KG Annotated Bother COc1cc(OC)c([C@H]([C@H](c2cnc(OC)c([N+](=O)[O-])c2)S(C)(=O)=O)N2CCCCC2)c(OC)c1 ZINC000169338530 KG Annotated Bother Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)NCC3CCCCC3)C2)cc1 ZINC000169338644 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)NCC3CCCCC3)C2)cc1 ZINC000169338646 KG Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccccc2OCC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c1OC(C)=O ZINC000169339155 KG Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccccc2OCC(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c1OC(C)=O ZINC000169339156 KG Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccccc2OCC(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c1OC(C)=O ZINC000169339157 KG Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccccc2OCC(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)c1OC(C)=O ZINC000169339158 KG Annotated Anodyne CCNC(=O)Nc1nc2cc(-c3cncc(OCCN4CCOCC4)c3)c(OC[C@@H]3CCOC3)nc2s1 ZINC000169340139 KG Annotated Anodyne CCNC(=O)Nc1nc2cc(-c3cncc(OCCN4CCOCC4)c3)c(OC[C@H]3CCOC3)nc2s1 ZINC000169340141 KG Annotated Anodyne COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccc(C=O)cc4)nn3)cc1)CC2 ZINC000169340290 KG Annotated Anodyne COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4cc(C=O)ccc4OC)nn3)cc1)CC2 ZINC000169340295 KG Annotated Anodyne COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccc(C=O)cc4OC)nn3)cc1)CC2 ZINC000169340299 KG Annotated Anodyne C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169341096 KG Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(Cc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000169341400 KG Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1Cc1ccccc1 ZINC000169341825 KG Annotated Anodyne C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/C=C/CCC ZINC000169341862 KG Annotated Mild C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/C=C/CCC ZINC000169341863 KG Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/C=C/CCC ZINC000169341865 KG Annotated Mild C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000169342343 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169342365 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169342367 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169342369 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169342372 KG Annotated Anodyne COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)C(C)(C)C)C(C)=C1C3(C)C ZINC000169342397 KG Annotated Anodyne CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)/C(=N\OC[C@@H]1O[C@@H](c2ccccc2)C=C[C@@H]1Oc1ccc(OC)cc1)C[C@@H](O)[C@H]3O ZINC000169342409 KG Annotated Mild CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)/C(=N/OC[C@@H]1O[C@@H](c2ccccc2)C=C[C@@H]1Oc1ccc(OC)cc1)C[C@@H](O)[C@H]3O ZINC000169342410 KG Annotated Mild CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\OC[C@@H]4O[C@@H](c5ccccc5)C=C[C@@H]4Oc4ccc(OC)cc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000169342411 KG Annotated Mild CCN1C(=O)[C@H]2CC[C@@H]3/C(=N/OC[C@@H]4O[C@@H](c5ccccc5)C=C[C@@H]4Oc4ccc(OC)cc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000169342412 KG Annotated Mild CCC[C@H]1OC(=O)CCCCCCCCCCCCCC/C=C\C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC1=O ZINC000169342488 KG Annotated Anodyne CN(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169342933 KG Annotated Anodyne CN(C)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169342935 KG Annotated Anodyne CN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169342936 KG Annotated Anodyne CN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169342938 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000169343483 KG Annotated Anodyne C[C@@]1(Cc2ccc(P(=O)(O)O)cc2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C\C[C@@H](Cc2cccc3ccccc23)CNC(=O)[C@H](CC(N)=O)NC1=O ZINC000169343495 KG Annotated Anodyne C[C@@]1(Cc2ccc(P(=O)(O)O)cc2)NC(=O)C[C@H](c2ccc(CP(=O)(O)O)cc2)/C=C\C[C@@H](Cc2cccc3ccccc23)CNC(=O)[C@H](CC(N)=O)NC1=O ZINC000169343496 KG Annotated Anodyne CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000169343976 KG Annotated Anodyne CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000169343978 KG Annotated Anodyne C[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)NCC(=O)OCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)[C@H]4CC[C@@]3(C1)[C@@H](C=O)O2 ZINC000169345280 KG Annotated Mild C[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)NCC(=O)OCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)[C@H]4CC[C@@]3(C1)[C@H](C=O)O2 ZINC000169345281 KG Annotated Mild C/C1=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1 ZINC000169345666 KG Annotated Anodyne C/C1=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000169345670 KG Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C\C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169346061 KG Annotated Mild in-man COc1cc(/C=C/C(=O)N2CCN(C3=NC(=O)[C@@H](c4ccccc4)O3)CC2)cc(Br)c1OC ZINC000169346481 KG Annotated Anodyne COc1cc(/C=C/C(=O)N2CCN(C3=NC(=O)[C@H](c4ccccc4)O3)CC2)cc(Br)c1OC ZINC000169346482 KG Annotated Anodyne CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(N(C)C)nc3)c(=O)n(Cc3ccc(C#N)cc3)n2c1=O ZINC000169346564 KG Annotated Mild C=CCOc1cc2c3c(n(CCCN4CCOCC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000169346587 KG Annotated Mild C[C@H](O)CNc1nc(N(C)Cc2ccccc2)c2nc(NC[C@H](C)O)nc(N(C)Cc3ccccc3)c2n1 ZINC000169346658 KG Annotated Anodyne C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)C[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@H](C[C@H](O)COS(C)(=O)=O)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169347033 KG Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)COS(C)(=O)=O)[C@@H]3OC ZINC000169347035 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@@H]2CC[C@@H](O)O[C@H]2C)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347182 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2ccncc2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347223 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2ccc3c(c2)OCO3)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347237 KG Annotated Mild Cc1cc(O)c2c(c1)C(=O)c1c(I)c(O)c(I)c(O)c1C2=O ZINC000169347416 KG Annotated Clean COS(=O)(=O)c1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1 ZINC000169347438 KG Annotated Mild CC(C)Oc1ccc(N2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)cc1NC(=O)c1cnccn1 ZINC000169347439 KG Annotated Clean COC(=O)[C@@H](C[C@](O)(C(=O)OC)[C@@H]1Cc2c(oc3cc(C)cc(O)c3c2=O)S1)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F ZINC000169347513 KG Annotated Anodyne COC(=O)[C@@H](C[C@](O)(C(=O)OC)[C@@H]1Cc2c(oc3cc(C)cc(O)c3c2=O)S1)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F ZINC000169347514 KG Annotated Anodyne COC(=O)[C@@H](C[C@](O)(C(=O)OC)[C@H]1Cc2c(oc3cc(C)cc(O)c3c2=O)S1)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F ZINC000169347522 KG Annotated Anodyne COc1cc(CNC2=C3NC(=O)/C(C)=C\C(=O)[C@@H]4C[C@@H]4[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C2=O)C3=O)ccc1O ZINC000169347920 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCCc2ccccn2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347924 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2cccnc2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347929 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2ccn(C)c2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347950 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2ccccn2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169347963 KG Annotated Mild CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCN(c3ncncc3C3CC3)C2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000169348050 KG Annotated Anodyne C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)C[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@H](C[C@H](O)CO)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169348262 KG Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CO)[C@@H]3OC ZINC000169348264 KG Annotated Mild COC(=O)C1=C(C(=O)OC)[C@H]2N(CC=C(C)C)c3ccccc3[C@@]23CCC(=O)N(CCc2ccccn2)C3=N1 ZINC000169348667 KG Annotated Anodyne CCCCCN(C[C@@H](O)CN1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C ZINC000169348754 KG Annotated Anodyne Cc1noc(C)c1S(=O)(=O)N(C[C@@H](O)CN1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)C1CCCCC1 ZINC000169348921 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5ccc(cc5)C/C=C\CCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]12)C3(C)C ZINC000169349626 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5ccc(cc5)C/C=C\CCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@H]12)C3(C)C ZINC000169349628 KG Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@@H](n3cc(COc4ccccc4Br)nn3)CC(=O)[C@@]21C ZINC000169349664 KG Annotated Mild C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@@H](n3cc(COc4ccc(Br)cc4)nn3)CC(=O)[C@@]21C ZINC000169349665 KG Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)C12CC4CC(CC(C4)C1)C2)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000169349779 KG Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)c1ccc(C(F)(F)F)cc1)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000169349784 KG Annotated Mild C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@@H](n3cc(CNc4ccccc4Br)nn3)CC(=O)[C@@]21C ZINC000169349885 KG Annotated Mild CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)CCCC/C=C/CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]12)C3(C)C ZINC000169350057 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)CCCC/C=C/CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@H]12)C3(C)C ZINC000169350061 KG Annotated Anodyne C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)/C=C/c1ccc(OC)cc1 ZINC000169350098 KG Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)c1ccc(C(F)(F)F)cc1)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O ZINC000169350107 KG Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)C1CCCCC1)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000169350109 KG Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)/C=C/c1ccc(F)cc1)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000169350111 KG Annotated Mild O=C1NC(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CF)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169350608 KG Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1[C@H]1O[C@H](CF)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169350609 KG Annotated Bother O=C(C[C@@H]1C/C=C\CC[C@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1 ZINC000169350757 KG Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)cc1 ZINC000169350993 KG Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)cc1 ZINC000169350994 KG Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)cc1 ZINC000169350996 KG Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)cc1 ZINC000169350998 KG Annotated Anodyne O=C(OC[C@@]1(O)C(=O)[C@H]2C=C[C@@H]1[C@H]1[C@@H]2C=CC(=O)[C@]1(O)COC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000169351890 KG Annotated Mild CCCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)OCc3ccccc3)[C@@H]3[C@@H](C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]1OC[C@]13OC(C)=O ZINC000169352024 KG Annotated Anodyne CCCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)OCc3ccccc3)[C@H]3[C@@H](C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]1OC[C@]13OC(C)=O ZINC000169352027 KG Annotated Anodyne CCCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)OCc3ccccc3)[C@@H]3[C@H](C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]1OC[C@]13OC(C)=O ZINC000169352028 KG Annotated Anodyne CCCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)OCc3ccccc3)[C@H]3[C@H](C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]1OC[C@]13OC(C)=O ZINC000169352030 KG Annotated Anodyne CCS(=O)(=O)N1CCN(c2ccc(NC(=O)O[C@@H](Cn3ccnc3)c3ccc(F)cc3)cc2)CC1 ZINC000169352604 KG Annotated Anodyne CCS(=O)(=O)N1CCN(c2ccc(NC(=O)O[C@H](Cn3ccnc3)c3ccc(F)cc3)cc2)CC1 ZINC000169352605 KG Annotated Anodyne C/C1=C\[C@@H](OC(=O)CCNC(=O)CNC(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169352811 KG Annotated Reactive C/C1=C/[C@@H](OC(=O)CCNC(=O)CNC(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169352812 KG Annotated Reactive C/C1=C/[C@@H](OC(=O)CCNC(=O)CNC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169352814 KG Annotated Reactive COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@H]3CO)cc2OC)ccc1O ZINC000169353213 KG Annotated Anodyne NC(=O)C12C[C@@H]3C[C@@H](CC(NC(=O)CN4CCCN(c5c(Cl)cc(Cl)cc5Cl)S4(=O)=O)(C3)C1)C2 ZINC000169353903 KG Annotated Anodyne NC(=O)C12C[C@H]3C[C@@H](CC(NC(=O)CN4CCCN(c5c(Cl)cc(Cl)cc5Cl)S4(=O)=O)(C3)C1)C2 ZINC000169353905 KG Annotated Anodyne NC(=O)C12C[C@@H]3C[C@H](CC(NC(=O)CN4CCCN(c5c(Cl)cc(Cl)cc5Cl)S4(=O)=O)(C3)C1)C2 ZINC000169353906 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCc2ccccc2)/C=C\C(C)=C/[C@@H]1CO ZINC000169353992 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCc2ccccc2)/C=C/C(C)=C\[C@@H]1CO ZINC000169353994 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCc2ccccc2)/C=C\C(C)=C\[C@@H]1CO ZINC000169353996 KG Annotated Mild CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCc3cc(C#N)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000169354140 KG Annotated Mild C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@]4(O)[C@@H](O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000169354168 KG Annotated Mild Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@@H](O)CN1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1 ZINC000169354204 KG Annotated Anodyne Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@H](O)CN1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1 ZINC000169354205 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO ZINC000169354268 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO ZINC000169354269 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO ZINC000169354270 KG Annotated Mild CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000169354325 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=N/O)/C=C\C(C)=C/[C@@H]1CO ZINC000169354331 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=N/O)/C=C/C(C)=C\[C@@H]1CO ZINC000169354332 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=N/O)/C=C\C(C)=C\[C@@H]1CO ZINC000169354333 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCCOc2ccccc2)/C=C\C(C)=C/[C@@H]1CO ZINC000169354364 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCCOc2ccccc2)/C=C/C(C)=C\[C@@H]1CO ZINC000169354365 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCCOc2ccccc2)/C=C\C(C)=C\[C@@H]1CO ZINC000169354366 KG Annotated Mild CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCc3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000169354394 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000169354466 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000169354467 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000169354468 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000169354469 KG Annotated Anodyne C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CO)[C@@H]3OC ZINC000169354576 KG Annotated Mild CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)/C(=N/O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1)C[C@@H](O)[C@H]3O ZINC000169354687 KG Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(/C)C2 ZINC000169354688 KG Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2 ZINC000169354689 KG Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(\C)C2 ZINC000169354690 KG Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(/C)C2 ZINC000169354691 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O ZINC000169354746 KG Annotated Anodyne CCC/C=C\c1ccc(CN2[C@@H](CC(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1 ZINC000169355047 KG Annotated Anodyne CCCCCCNC(=O)O[C@]12CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]1(O)CN(S(=O)(=O)c1ccc(C)cc1)C2 ZINC000169355251 KG Annotated Anodyne CCCCCCNC(=O)O[C@@]12CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]1(O)CN(S(=O)(=O)c1ccc(C)cc1)C2 ZINC000169355252 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)Nc3cccs3)C2)cc1 ZINC000169355336 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)Nc3cccs3)C2)cc1 ZINC000169355337 KG Annotated Anodyne COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N\OCC[C@@H]3C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O3)[C@@H]2O)c1 ZINC000169355414 KG Annotated Mild COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/OCC[C@@H]3C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O3)[C@@H]2O)c1 ZINC000169355415 KG Annotated Mild COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N\OCC[C@@H]3C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O3)[C@@H]2O)c1 ZINC000169355416 KG Annotated Mild COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N/OCC[C@@H]3C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O3)[C@@H]2O)c1 ZINC000169355417 KG Annotated Mild CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O ZINC000169355487 KG Annotated Anodyne COC(=O)[C@@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1cccc(OC)c1 ZINC000169355493 KG Annotated Anodyne COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1cccc(OC)c1 ZINC000169355494 KG Annotated Anodyne COC(=O)[C@@H](COC(C)(C)C)NC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1cccc(OC)c1 ZINC000169355495 KG Annotated Anodyne COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1cccc(OC)c1 ZINC000169355496 KG Annotated Anodyne CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](C)O[C@@H](Nc2[nH]cnc3ncnc2-3)[C@@H](O)[C@@H]1O ZINC000169355504 KG Annotated Anodyne CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@H]1[C@@H](C)O[C@@H](Nc2[nH]cnc3ncnc2-3)[C@@H](O)[C@@H]1O ZINC000169355505 KG Annotated Anodyne CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](C)O[C@@H](Nc2[nH]cnc3ncnc2-3)[C@@H](O)[C@@H]1O ZINC000169355506 KG Annotated Anodyne CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@H]1[C@H](C)O[C@@H](Nc2[nH]cnc3ncnc2-3)[C@@H](O)[C@@H]1O ZINC000169355507 KG Annotated Anodyne CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=N[C@]3(CCN(C)C3)CNC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169355651 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=N[C@]3(CCN(C)C3)CNC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169355652 KG Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=N[C@]3(CCN(C)C3)CNC2=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169355653 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=N[C@]3(CCN(C)C3)CNC2=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169355654 KG Annotated Mild C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1 ZINC000169355690 KG Annotated Anodyne CCOc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1 ZINC000169355751 KG Annotated Anodyne CCOc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1 ZINC000169355753 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000169355770 KG Annotated Anodyne COc1cc([C@@H]2SC[C@@H]3C(=O)N4[C@@H](CS[C@@H]4c4cc(OC)c(OC)c(OC)c4)C(=O)N32)cc(OC)c1OC ZINC000169355813 KG Annotated Anodyne COc1cc([C@H]2SC[C@H]3C(=O)N4[C@@H](CS[C@@H]4c4cc(OC)c(OC)c(OC)c4)C(=O)N32)cc(OC)c1OC ZINC000169355814 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@](O)(Oc2cc(OC(C)=O)c3c(c2[C@@H]2C(=O)c4c(OC(C)=O)cc(OC(C)=O)cc4O[C@@H]2c2ccc(OC(C)=O)cc2)O[C@@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000169355942 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@](O)(Oc2cc(OC(C)=O)c3c(c2[C@H]2C(=O)c4c(OC(C)=O)cc(OC(C)=O)cc4O[C@@H]2c2ccc(OC(C)=O)cc2)O[C@@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000169355943 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@](O)(Oc2cc(OC(C)=O)c3c(c2[C@@H]2C(=O)c4c(OC(C)=O)cc(OC(C)=O)cc4O[C@H]2c2ccc(OC(C)=O)cc2)O[C@@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000169355944 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@](O)(Oc2cc(OC(C)=O)c3c(c2[C@H]2C(=O)c4c(OC(C)=O)cc(OC(C)=O)cc4O[C@H]2c2ccc(OC(C)=O)cc2)O[C@@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000169355945 KG Annotated Anodyne CCC/C=C\c1ccc(CN2[C@@H](CC(C)C)C(=O)N(Cc3cn(CCOCOC)nn3)CCS2(=O)=O)cc1 ZINC000169356170 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169356202 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O ZINC000169356224 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000169356302 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O ZINC000169356318 KG Annotated Anodyne C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@]4(O)C(=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000169356321 KG Annotated Mild COC(=O)[C@@H]1CC[C@@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\OC[C@@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)cc1 ZINC000169356493 KG Annotated Mild COC(=O)[C@@H]1CC[C@@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OC[C@@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)cc1 ZINC000169356494 KG Annotated Mild COC(=O)[C@H]1CC[C@@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\OC[C@@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)cc1 ZINC000169356495 KG Annotated Mild COC(=O)[C@H]1CC[C@@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OC[C@@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)cc1 ZINC000169356496 KG Annotated Mild CN1CCN(CC(=O)N[C@@H]2CC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000169356594 KG Annotated Anodyne CN1CCN(CC(=O)N[C@H]2CC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000169356595 KG Annotated Anodyne CN1CCN(CCC(=O)N[C@@H]2CC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000169356596 KG Annotated Anodyne CN1CCN(CCC(=O)N[C@H]2CC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000169356597 KG Annotated Anodyne CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](OC(C)=O)[C@@H]1O ZINC000169356604 KG Annotated Anodyne C=C(C)[C@@]12C[C@@H](C)[C@@]34O[C@@]5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H]([C@@H](C)CCCCCC[C@H]5O)[C@H]14)O2 ZINC000169357040 KG Annotated Mild C=C(C)[C@@]12C[C@@H](C)[C@@]34O[C@]5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H]([C@@H](C)CCCCCC[C@H]5O)[C@H]14)O2 ZINC000169357041 KG Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169357225 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000169357226 KG Annotated Anodyne CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCn2cnc(-c3ccccc3)c2)/C=C\[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000169357229 KG Annotated Mild CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCn2cnc(-c3ccccc3)c2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000169357230 KG Annotated Mild CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)[C@H]1O ZINC000169357232 KG Annotated Mild COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3[C@H](O)[C@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)[C@H](C2)N3C)cc(OC)c1OC ZINC000169357313 KG Annotated Anodyne CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C\c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000169357610 KG Annotated Anodyne CCC(=O)O[C@@H]1[C@@H](C)C[C@@]2(OC(C)=O)[C@@H]1[C@@H](OC(C)=O)[C@@]13CO[C@@](C)([C@@H]2OC(C)=O)[C@@H]1[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)c1ccccc1)C3=O ZINC000169358007 KG Annotated Anodyne CCC(=O)O[C@H]1[C@@H](C)C[C@@]2(OC(C)=O)[C@@H]1[C@@H](OC(C)=O)[C@@]13CO[C@@](C)([C@@H]2OC(C)=O)[C@@H]1[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)c1ccccc1)C3=O ZINC000169358008 KG Annotated Anodyne CCC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)c1ccccc1)C4=O ZINC000169358009 KG Annotated Anodyne CCC(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)c1ccccc1)C4=O ZINC000169358010 KG Annotated Anodyne C=C1C[C@H](OC(C)=O)C(=O)C(C)(C)/C=C\[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@]2(O)[C@H]1OC(C)=O ZINC000169358011 KG Annotated Mild C=C(C)[C@@]12C[C@@H](C)[C@@]34O[C@@]5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H]([C@H](C)CCCCCC[C@H]5O)[C@H]14)O2 ZINC000169358135 KG Annotated Mild C=C(C)[C@@]12C[C@@H](C)[C@@]34O[C@]5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H]([C@H](C)CCCCCC[C@H]5O)[C@H]14)O2 ZINC000169358136 KG Annotated Mild C=C1NC(=O)[C@H](C)[C@@H](CC[C@@H](C)C(=O)/C=C/C(C)=C/C[C@@H](C)CCCCCCC)OC(=O)[C@H](C[C@@H](OS(=O)(=O)O)C(N)=O)NC(=O)[C@@H](C)CNC1=O ZINC000169358138 KG Annotated Mild C=C1NC(=O)[C@@H](C)[C@H](CC[C@@H](C)C(=O)/C=C/C(C)=C/C[C@@H](C)CCCCCCC)OC(=O)[C@H](C[C@@H](OS(=O)(=O)O)C(N)=O)NC(=O)[C@@H](C)CNC1=O ZINC000169358139 KG Annotated Mild C=C1NC(=O)[C@H](C)[C@H](CC[C@@H](C)C(=O)/C=C/C(C)=C/C[C@@H](C)CCCCCCC)OC(=O)[C@H](C[C@@H](OS(=O)(=O)O)C(N)=O)NC(=O)[C@@H](C)CNC1=O ZINC000169358140 KG Annotated Mild CCCCCO[C@@H](CN1C(=O)N(C[C@H](COCCCC)OC(N)=O)C(=O)[C@@](CC)(c2ccccc2)C1=O)OC(N)=O ZINC000169358243 KG Annotated Anodyne CCCCCO[C@H](CN1C(=O)N(C[C@H](COCCCC)OC(N)=O)C(=O)[C@@](CC)(c2ccccc2)C1=O)OC(N)=O ZINC000169358244 KG Annotated Anodyne CO[C@H]1/C=C\O[C@@]2(C)Oc3c(c4c5c(nn(CCO)c5c3C)C(=C(/C=N/N3CCN(C)CC3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000169358260 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(c4c5c(nn(CCO)c5c3C)C(=C(/C=N/N3CCN(C)CC3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000169358261 KG Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(c4c5c(nn(CCO)c5c3C)C(=C(/C=N/N3CCN(C)CC3)C4=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000169358262 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(c4c5c(nn(CCO)c5c3C)C(=C(/C=N/N3CCN(C)CC3)C4=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000169358263 KG Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(NCCO)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169358392 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(NCCO)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169358393 KG Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(NCCO)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169358394 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(NCCO)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169358395 KG Annotated Mild Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)NCc3ccccc3F)C2)cc1 ZINC000169358782 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(OC(=O)NCc3ccccc3F)C2)cc1 ZINC000169358783 KG Annotated Anodyne CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2OCC[C@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](OC)[C@H]1O ZINC000169358808 KG Annotated Anodyne COC(=O)C1=C2NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](OC)/C=C\O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O ZINC000169358835 KG Annotated Mild COC(=O)C1=C2NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](OC)/C=C\O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O ZINC000169358836 KG Annotated Mild COC(=O)C1=C2NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](OC)/C=C\O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O ZINC000169358838 KG Annotated Mild COC(=O)C1=C2NC(=O)/C(C)=C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](OC)/C=C\O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O ZINC000169358839 KG Annotated Mild COC1=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5OC(=O)c5ccc(OC)cc5)[C@H]4OC(C)=O)[C@]3(O)C(C)C)[C@@H]2C1 ZINC000169358853 KG Annotated Anodyne COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3[C@H](OC(C)=O)[C@@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)OCC(C)C)OC[C@H]3O)OC[C@@H](O)[C@@H]2O)cc1 ZINC000169358857 KG Annotated Anodyne CCCC(=O)[C@@H](C)[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@H](O[C@@H]3OC[C@@H](O)[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4OC(=O)c4ccc(OC)cc4)[C@@H]3OC(C)=O)[C@@H](O)[C@@]12C ZINC000169358890 KG Annotated Anodyne CCCC(=O)[C@@H](C)[C@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@H](O[C@@H]3OC[C@@H](O)[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4OC(=O)c4ccc(OC)cc4)[C@@H]3OC(C)=O)[C@@H](O)[C@]21C ZINC000169358892 KG Annotated Anodyne CCCC(=O)[C@@H](C)[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@H](O[C@H]3OC[C@@H](O)[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4OC(=O)c4ccc(OC)cc4)[C@@H]3OC(C)=O)[C@@H](O)[C@@]12C ZINC000169358894 KG Annotated Anodyne CCCC(=O)[C@@H](C)[C@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@H](O[C@H]3OC[C@@H](O)[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4OC(=O)c4ccc(OC)cc4)[C@@H]3OC(C)=O)[C@@H](O)[C@]21C ZINC000169358895 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]([C@@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000169358970 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C\[C@H]([C@@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000169358971 KG Annotated Anodyne CCC(=O)NCCOCCOC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169359067 KG Annotated Clean CCC(=O)NCCOCCOC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169359068 KG Annotated Clean CCC(=O)NCCOCCOC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169359069 KG Annotated Clean CCC(=O)NCCOCCOC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169359070 KG Annotated Clean C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@@H]3[C@@H](OC)[C@H](CO)O[C@@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C ZINC000169359082 KG Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@@H](OC)[C@H](CO)O[C@@H]8C[C@H]8O[C@@H](CC[C@@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169359084 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](O)[C@@H](C[C@@H]2C[C@@H](O)[C@@H](C[C@@H]3CCC(=O)[C@@H](C)O3)CO2)[C@@H](C)O1 ZINC000169359410 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](O)[C@@H](C[C@@H]2C[C@@H](O)[C@@H](C[C@@H]3CCC(=O)[C@@H](C)O3)CO2)[C@@H](C)O1 ZINC000169359411 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](O)[C@@H](C[C@@H]2C[C@@H](O)[C@@H](C[C@@H]3CCC(=O)[C@@H](C)O3)CO2)[C@@H](C)O1 ZINC000169359412 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](O)[C@@H](C[C@@H]2C[C@@H](O)[C@@H](C[C@@H]3CCC(=O)[C@@H](C)O3)CO2)[C@@H](C)O1 ZINC000169359414 KG Annotated Clean CCCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169359449 KG Annotated Clean CCCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169359450 KG Annotated Clean CCCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169359451 KG Annotated Clean CCCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169359452 KG Annotated Clean CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000169359459 KG Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2[C@H]1OC(C)=O ZINC000169359587 KG Annotated Mild CCC[C@@H]1OC(=O)CCCCCCCCCCCCCC/C=C\C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC1=O ZINC000169359776 KG Annotated Anodyne C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@@H](CCO)[C@@H](O)[C@@H]8C)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169359904 KG Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@@H](CCO)[C@@H](O)[C@@H]3C ZINC000169359905 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(OC(C)=O)cc2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO ZINC000169359925 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(OC(C)=O)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO ZINC000169359926 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(OC(C)=O)cc2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO ZINC000169359927 KG Annotated Mild CO[C@@H]1[C@H](O[C@H]2[C@H](OC)CO[C@@H](O[C@H]3C[C@H]4CC(=O)[C@@]5(O)O[C@H](C[C@H]5C)C(C)(C)[C@@H](/C=C/c5ccccc5)OC(=O)C[C@H](O4)[C@@H]3C)[C@@H]2OC)O[C@@H](C)[C@@H](O)[C@H]1OC ZINC000169360055 KG Annotated Anodyne CO[C@@H]1[C@H](O[C@H]2[C@H](OC)CO[C@H](O[C@H]3C[C@H]4CC(=O)[C@@]5(O)O[C@H](C[C@H]5C)C(C)(C)[C@@H](/C=C/c5ccccc5)OC(=O)C[C@H](O4)[C@@H]3C)[C@@H]2OC)O[C@@H](C)[C@@H](O)[C@H]1OC ZINC000169360056 KG Annotated Anodyne CO[C@H]1CO[C@@H](O[C@H]2C[C@H]3CC(=O)[C@@]4(O)O[C@H](C[C@H]4C)C(C)(C)[C@@H](/C=C/c4ccccc4)OC(=O)C[C@H](O3)[C@@H]2C)[C@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169360057 KG Annotated Anodyne CO[C@H]1CO[C@H](O[C@H]2C[C@H]3CC(=O)[C@@]4(O)O[C@H](C[C@H]4C)C(C)(C)[C@@H](/C=C/c4ccccc4)OC(=O)C[C@H](O3)[C@@H]2C)[C@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169360059 KG Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@H](N(C)C)[C@H](O[C@@H]2C[C@@H]4O[C@@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@@H]4[C@@H](C)O2)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000169360381 KG Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@H](N(C)C)[C@H](O[C@@H]2C[C@@H]4O[C@@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@@H]4[C@@H](C)O2)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000169360382 KG Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@H](N(C)C)[C@H](O[C@H]2C[C@@H]4O[C@@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@@H]4[C@@H](C)O2)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000169360383 KG Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@H](N(C)C)[C@H](O[C@H]2C[C@@H]4O[C@@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@@H]4[C@@H](C)O2)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000169360384 KG Annotated Clean C=C1[C@H](OC(C)=O)C[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@H]2[C@H]1OC(C)=O ZINC000169360392 KG Annotated Mild CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)/C=C\CCOC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C ZINC000169360482 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCCCCC(=O)O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169360727 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCCCCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169360728 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCCCCC(=O)O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169360729 KG Annotated Clean COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4[C@H](O)CO[C@H]5C=CC=C[C@H]54)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1 ZINC000169360797 KG Annotated Anodyne CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N[C@@H]2C[C@H](C)[C@@H]3SC[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O ZINC000169360956 KG Annotated Anodyne CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N[C@@H]2C[C@@H](C)[C@@H]3SC[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O ZINC000169360957 KG Annotated Anodyne COC(=O)C[C@H]1CC[C@@](CCCCCOC(=O)NCCCCNC(=O)OCCOCCOC(=O)NCCCC[C@@H]2CC[C@@H]3NC(=O)N[C@@H]32)(OC)OO1 ZINC000169361042 KG Annotated Reactive COC(=O)C[C@@H]1CC[C@](CCCCCOC(=O)NCCCCNC(=O)OCCOCCOC(=O)NCCCC[C@@H]2CC[C@@H]3NC(=O)N[C@@H]32)(OC)OO1 ZINC000169361043 KG Annotated Reactive COC(=O)C[C@H]1CC[C@](CCCCCOC(=O)NCCCCNC(=O)OCCOCCOC(=O)NCCCC[C@@H]2CC[C@@H]3NC(=O)N[C@@H]32)(OC)OO1 ZINC000169361044 KG Annotated Reactive CC1=C[C@H]2O[C@H]3[C@H](O[C@H]4CCCCO4)[C@@H](OC(=O)CCl)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)CCl)CC1 ZINC000169361052 KG Annotated Reactive C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)C[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@H](C[C@@H](O)CO)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169361246 KG Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@@H](O)CO)[C@@H]3OC ZINC000169361247 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCCOc2ccccc2)/C=C\C(C)=C/[C@@H]1CO ZINC000169361456 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCCOc2ccccc2)/C=C/C(C)=C\[C@@H]1CO ZINC000169361457 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCCOc2ccccc2)/C=C\C(C)=C\[C@@H]1CO ZINC000169361458 KG Annotated Mild CO[C@@H](C[C@@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@@]1(O)[C@@H](C)C(=O)N(C)[C@@]12C(=O)O[C@@H]2C ZINC000169361789 KG Annotated Anodyne CO[C@H](C[C@@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@@]1(O)[C@@H](C)C(=O)N(C)[C@@]12C(=O)O[C@@H]2C ZINC000169361790 KG Annotated Anodyne CO[C@@H](C[C@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@@]1(O)[C@@H](C)C(=O)N(C)[C@@]12C(=O)O[C@@H]2C ZINC000169361791 KG Annotated Anodyne CO[C@H](C[C@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@@]1(O)[C@@H](C)C(=O)N(C)[C@@]12C(=O)O[C@@H]2C ZINC000169361792 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCc2ccccc2)/C=C\C(C)=C/[C@@H]1CO ZINC000169361863 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCc2ccccc2)/C=C/C(C)=C\[C@@H]1CO ZINC000169361864 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCc2ccccc2)/C=C\C(C)=C\[C@@H]1CO ZINC000169361865 KG Annotated Mild CS(=O)(=O)NC(=O)[C@@H]1C[C@]2(c3ccc(F)cc3)N[C@@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 ZINC000169361994 KG Annotated Anodyne CS(=O)(=O)NC(=O)[C@H]1C[C@]2(c3ccc(F)cc3)N[C@@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 ZINC000169361995 KG Annotated Anodyne CNC(=O)O[C@@H]1[C@H](C)[C@@H](OC)/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O ZINC000169362689 KG Annotated Mild CNC(=O)O[C@@H]1[C@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O ZINC000169362690 KG Annotated Mild CNC(=O)O[C@@H]1[C@H](C)[C@@H](OC)/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O ZINC000169362691 KG Annotated Mild CNC(=O)O[C@@H]1[C@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O ZINC000169362692 KG Annotated Mild CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO ZINC000169362941 KG Annotated Mild CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO ZINC000169362942 KG Annotated Mild CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO ZINC000169362943 KG Annotated Mild CC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)[C@@H](O)[C@]24O[C@@]2(C3=O)[C@@]2(O)C(=O)C=C(C)C[C@@]2(O)C[C@@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O ZINC000169362951 KG Annotated Mild C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]3C[C@@H](O[C@H]3/C=C/[C@@H]3CC(C)=C[C@@H](O)O3)[C@@H](O)[C@@H](O)C1)O2 ZINC000169362964 KG Annotated Mild C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]3C[C@@H](O[C@H]3/C=C/[C@@H]3CC(C)=C[C@H](O)O3)[C@@H](O)[C@@H](O)C1)O2 ZINC000169362965 KG Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)N2CCOCC2)[C@@H]1C)C4=O ZINC000169363447 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)N2CCOCC2)[C@@H]1C)C4=O ZINC000169363448 KG Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)N2CCOCC2)[C@@H]1C)C4=O ZINC000169363449 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)N2CCOCC2)[C@@H]1C)C4=O ZINC000169363450 KG Annotated Mild CC(=O)OC[C@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](C)C(=O)C2=C(O)N(C)[C@@H](C)C2=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169363530 KG Annotated Mild C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)[C@]2(O)C[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C2=O)[C@H]1OC(=O)C(C)C ZINC000169363661 KG Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCCN(C)C)[C@@H]1C)C4=O ZINC000169363807 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCCN(C)C)[C@@H]1C)C4=O ZINC000169363808 KG Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCCN(C)C)[C@@H]1C)C4=O ZINC000169363809 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCCN(C)C)[C@@H]1C)C4=O ZINC000169363810 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc([N+](=O)[O-])cc2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169363851 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc([N+](=O)[O-])cc2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169363852 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc([N+](=O)[O-])cc2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169363853 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc([N+](=O)[O-])cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169363855 KG Annotated Mild CC(=O)O[C@@H]1[C@H](O)[C@H](OCCCCCCCCCCCCCC[C@@H](C)C(=O)C2=C(O)N(C)[C@@H](C)C2=O)O[C@H](CO)[C@H]1O ZINC000169363945 KG Annotated Mild CC[C@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](O)[C@](C)(OC(C)=O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C ZINC000169364136 KG Annotated Anodyne CC[C@@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](O)[C@](C)(OC(C)=O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C ZINC000169364137 KG Annotated Anodyne CC[C@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]1(O)C(=O)[C@@H](C)/C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C ZINC000169364319 KG Annotated Anodyne CC[C@@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]1(O)C(=O)[C@@H](C)/C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C ZINC000169364322 KG Annotated Anodyne CC[C@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C ZINC000169364447 KG Annotated Anodyne CC[C@@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C ZINC000169364448 KG Annotated Anodyne CC(=O)O[C@@H]1C#C/C=C/C#CC[C@H]2C(=O)N(C(=O)NCCCCCN(C)C(=O)Cc3cccc4ccccc34)[C@H]12 ZINC000169364494 KG Annotated Mild C=CC[C@@H]1/C=C(/C)C[C@H](C)C(=O)OCC(C)(C)C(=O)C(=O)N2CCCC[C@H]2C(=O)OCCCOC1=O ZINC000169364925 KG Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@@H](CCOC)[C@@H](O)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169364947 KG Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@@H](CCOC)[C@@H](O)[C@@H]3OC ZINC000169364948 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)CNC)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169364996 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)CNC)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169364997 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)CNC)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169364998 KG Annotated Mild CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@@H]2[C@@H](O)C(CI)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169365064 KG Annotated Reactive CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@@H]2[C@@H](O)C(CI)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169365065 KG Annotated Reactive CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@@H]2[C@@H](O)C(CI)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169365066 KG Annotated Reactive CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@@H]2[C@@H](O)C(CI)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169365067 KG Annotated Reactive CO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169365085 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C=C\C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169365087 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C=C\C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169365089 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169365090 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCNC)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169365205 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCNC)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169365206 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCNC)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169365207 KG Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H](C(=O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000169365261 KG Annotated Anodyne C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)OC[C@H](O)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169365526 KG Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)OC[C@H](O)[C@@H]3OC ZINC000169365527 KG Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@@H]2O[C@H](C)[C@H]4O[C@@H](C)O[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000169365606 KG Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@H]4O[C@@H](C)O[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000169365608 KG Annotated Mild CCC(=O)N1CCC[C@@H]1C(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169365792 KG Annotated Clean CCC(=O)N1CCC[C@H]1C(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169365804 KG Annotated Clean CCC(=O)N1CCC[C@@H]1C(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169365806 KG Annotated Clean CCC(=O)N1CCC[C@H]1C(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169365808 KG Annotated Clean N=C1NC(=N)N(OCCCCCCON2C(=N)NC(=N)N[C@@H]2/C=C\c2ccccc2)[C@@H](/C=C\c2ccccc2)N1 ZINC000169365815 KG Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@@]2(C=C(NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2 ZINC000169365897 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@@]2(C=C(NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2 ZINC000169365898 KG Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@@]2(C=C(NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2 ZINC000169365899 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@@]2(C=C(NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2 ZINC000169365901 KG Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@@H](CCO)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169365918 KG Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@@H](CCO)[C@@H]3OC ZINC000169365919 KG Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000169366035 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000169366036 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H](C(=O)/C=C\c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000169366202 KG Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H](C(=O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000169366362 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C ZINC000169366381 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C ZINC000169366382 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1C ZINC000169366383 KG Annotated Mild C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000169366446 KG Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000169366769 KG Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 ZINC000169366771 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169366871 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169366872 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169366873 KG Annotated Clean COC(=O)[C@@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccnc3ccccc13)N(C)[C@@H]2c1ccnc2ccccc12 ZINC000169367064 KG Annotated Anodyne C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@@H](CCO)[C@@H](OC)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169367147 KG Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@@H](CCO)[C@@H](OC)[C@@H]3OC ZINC000169367148 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCCCC(=O)O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169367195 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCCCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169367196 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCCCC(=O)O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169367197 KG Annotated Clean C/C1=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1 ZINC000169367227 KG Annotated Anodyne C/C1=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000169367229 KG Annotated Anodyne C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@@H](CO)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4 ZINC000169367289 KG Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@@H](CO)[C@@H]3OC ZINC000169367290 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(C=O)cc2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169367417 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(C=O)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169367418 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(C=O)cc2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169367419 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(C=O)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169367420 KG Annotated Mild COC[C@H]1O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]43C(=O)O)[C@H]2O[C@H]2[C@@H]1OC ZINC000169367460 KG Annotated Mild COC[C@H]1O[C@@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]43C(=O)O)[C@H]2O[C@H]2[C@@H]1OC ZINC000169367463 KG Annotated Mild CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@@H]2[C@@H](O)C(CBr)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169367550 KG Annotated Reactive CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@@H]2[C@@H](O)C(CBr)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169367551 KG Annotated Reactive CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@@H]2[C@@H](O)C(CBr)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169367552 KG Annotated Reactive CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@@H]2[C@@H](O)C(CBr)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169367553 KG Annotated Reactive O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(CCCN2CCOCC2)C(=O)[C@H]13 ZINC000169367572 KG Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169368108 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169368109 KG Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169368110 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169368111 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO ZINC000169368334 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO ZINC000169368335 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO ZINC000169368336 KG Annotated Mild CO[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C ZINC000169368342 KG Annotated Anodyne CO[C@]1(C)CCN2C[C@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C ZINC000169368343 KG Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@@H]1C[C@@H]2[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1 ZINC000169368385 KG Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000169368479 KG Annotated Mild CNC(=O)N(C)C(=O)O[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C ZINC000169368721 KG Annotated Anodyne CC[C@H]1C[C@@H](C)C(=O)/C=C\C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O ZINC000169368875 KG Annotated Mild CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O ZINC000169368876 KG Annotated Mild CC[C@H]1C[C@@H](C)C(=O)/C=C\C(C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O ZINC000169368877 KG Annotated Mild CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3O)[C@H]2OC(C)=O)[C@H]1O ZINC000169368903 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCc2ccccc2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169368923 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169368925 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCc2ccccc2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169368926 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169368927 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCO[S@@](=O)c2ccccc2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169369062 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCO[S@@](=O)c2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169369064 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCO[S@@](=O)c2ccccc2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169369065 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCO[S@@](=O)c2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169369066 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCS(=O)(=O)c2ccc(C)cc2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169369071 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCS(=O)(=O)c2ccc(C)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169369072 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCS(=O)(=O)c2ccc(C)cc2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169369073 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCS(=O)(=O)c2ccc(C)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169369074 KG Annotated Mild CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000169369294 KG Annotated Anodyne CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000169369295 KG Annotated Anodyne CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000169369296 KG Annotated Anodyne O=C(OCCS(=O)(=O)c1ccccc1)N1c2ccc(OCCO)cc2[C@@]23O[C@]24CCC[C@H]3C#C/C=C/C#C[C@H]14 ZINC000169369499 KG Annotated Mild C[C@@H]1O[C@H](C[C@@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169369928 KG Annotated Anodyne C[C@H]1O[C@H](C[C@@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169369929 KG Annotated Anodyne CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O ZINC000169369978 KG Annotated Anodyne C[C@@H]1O[C@H](CC(=O)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169370124 KG Annotated Anodyne C[C@H]1O[C@H](CC(=O)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169370125 KG Annotated Anodyne C#CCCC[C@@H](O)[C@@H](C)[C@@H]1C/C=C(/C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@H]([C@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)O1 ZINC000169370139 KG Annotated Mild CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O ZINC000169370416 KG Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@](O)(C(=O)NCCS)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169370714 KG Annotated Mild C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/c1ccccc1 ZINC000169370732 KG Annotated Mild C=C(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/c1ccccc1 ZINC000169370733 KG Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/c1ccccc1 ZINC000169370734 KG Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/c1ccccc1 ZINC000169370735 KG Annotated Mild CC(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCc1ccccc1 ZINC000169370773 KG Annotated Mild CC(C)[C@@]12O[C@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCc1ccccc1 ZINC000169370774 KG Annotated Mild CC(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCc1ccccc1 ZINC000169370775 KG Annotated Mild CC(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCc1ccccc1 ZINC000169370776 KG Annotated Mild CC(=O)O[C@@]12C=C(C)[C@H]([C@@H](C)C1)[C@@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12 ZINC000169370976 KG Annotated Anodyne CC(=O)O[C@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12 ZINC000169370977 KG Annotated Anodyne CC(=O)O[C@@]12C=C(C)[C@@H]([C@@H](C)C1)[C@@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12 ZINC000169370978 KG Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](CO)C[C@H](C)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2cccc(O)c2)[C@@H]3[C@@H]1C ZINC000169371054 KG Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](CO)C[C@H](C)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2cccc(O)c2)[C@@H]3[C@@H]1C ZINC000169371055 KG Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](CO)C[C@H](C)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2cccc(O)c2)[C@@H]3[C@@H]1C ZINC000169371056 KG Annotated Mild CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccc(OCC(=O)N[C@@H]3C(=O)N4[C@@H](C(=O)O)C(C)(C)S[C@H]34)cc2)c1OC(C)=O ZINC000169371400 KG Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccc(OCC(=O)N[C@H]3C(=O)N4[C@@H](C(=O)O)C(C)(C)S[C@H]34)cc2)c1OC(C)=O ZINC000169371401 KG Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccc(OCC(=O)N[C@@H]3C(=O)N4[C@H]3SC(C)(C)[C@@H]4C(=O)O)cc2)c1OC(C)=O ZINC000169371402 KG Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccc(OCC(=O)N[C@H]3C(=O)N4[C@H]3SC(C)(C)[C@@H]4C(=O)O)cc2)c1OC(C)=O ZINC000169371403 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](C[C@@H]2C[C@@H](O)[C@@H](C[C@@H]3CCC(=O)[C@@H](C)O3)CO2)[C@@H](O)[C@@H]1I ZINC000169371423 KG Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1O[C@@H](C)[C@@H](C[C@@H]2C[C@@H](O)[C@@H](C[C@@H]3CCC(=O)[C@@H](C)O3)CO2)[C@@H](O)[C@@H]1I ZINC000169371424 KG Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@H](C)[C@@H](C[C@@H]2C[C@@H](O)[C@@H](C[C@@H]3CCC(=O)[C@@H](C)O3)CO2)[C@@H](O)[C@@H]1I ZINC000169371425 KG Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1O[C@H](C)[C@@H](C[C@@H]2C[C@@H](O)[C@@H](C[C@@H]3CCC(=O)[C@@H](C)O3)CO2)[C@@H](O)[C@@H]1I ZINC000169371426 KG Annotated Reactive C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]1OC(=O)c1cccnc1 ZINC000169371544 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C\C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169371813 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C\C=C\C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169371814 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C\C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169371815 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169371816 KG Annotated Mild CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@H]3C[C@@](O)([C@H](C)OC(=O)CCC/C=C\CCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000169371900 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]([C@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000169372187 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C\[C@H]([C@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000169372188 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/[C@H]([C@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000169372189 KG Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3/C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@@H](O)[C@@H](c1ccccc1)N(C)C ZINC000169372590 KG Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3/C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@H](O)[C@@H](c1ccccc1)N(C)C ZINC000169372591 KG Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OCOCCO)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OCc2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)C)c3ccco3)C(C)=C1C2(C)C ZINC000169372665 KG Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OCOCCO)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OCc2ccccc2)[C@]2(O)C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)C)c3ccco3)C(C)=C1C2(C)C ZINC000169372666 KG Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OCOCCO)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OCc2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)C)c3ccco3)C(C)=C1C2(C)C ZINC000169372667 KG Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OCOCCO)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OCc2ccccc2)[C@]2(O)C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)C)c3ccco3)C(C)=C1C2(C)C ZINC000169372668 KG Annotated Anodyne C/C1=C\[C@@H](OC(=O)CNC(=O)CCNC(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169372712 KG Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)CCNC(=O)OCc2ccccc2)C(=O)/C=C\C=C/c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169372713 KG Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)CCNC(=O)OCc2ccccc2)C(=O)/C=C/C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000169372714 KG Annotated Reactive CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@@H]2[C@@H](O)C(CN=[N+]=[N-])=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169372753 KG Annotated Clean CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@@H]2[C@@H](O)C(CN=[N+]=[N-])=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169372754 KG Annotated Clean CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@@H]2[C@@H](O)C(CN=[N+]=[N-])=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169372755 KG Annotated Clean CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@@H]2[C@@H](O)C(CN=[N+]=[N-])=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]321 ZINC000169372756 KG Annotated Clean CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@](O)(C(=O)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169373369 KG Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@](O)(C(=O)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@@]43[C@@H]65)C2)C1 ZINC000169373370 KG Annotated Anodyne CO[C@@]12O[C@@H]3C[C@@]4(C)C(=C[C@@H]3O[C@@H](O[C@@H](C)[C@@H]1O)[C@@H]2O)CC[C@@H]1[C@@H]4CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O ZINC000169373500 KG Annotated Anodyne CO[C@]12O[C@@H]3C[C@@]4(C)C(=C[C@@H]3O[C@@H](O[C@@H](C)[C@@H]1O)[C@@H]2O)CC[C@@H]1[C@@H]4CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O ZINC000169373501 KG Annotated Anodyne CO[C@@]12O[C@H]3C[C@@]4(C)C(=C[C@@H]3O[C@@H](O[C@@H](C)[C@@H]1O)[C@@H]2O)CC[C@@H]1[C@@H]4CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O ZINC000169373502 KG Annotated Anodyne CO[C@]12O[C@H]3C[C@@]4(C)C(=C[C@@H]3O[C@@H](O[C@@H](C)[C@@H]1O)[C@@H]2O)CC[C@@H]1[C@@H]4CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O ZINC000169373503 KG Annotated Anodyne CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)CCc1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000169373611 KG Annotated Anodyne COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@@]4(O)C(C)(C)C=CC(=O)[C@@]42C)O3)cc(OC)c1OC ZINC000169433085 KG Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC ZINC000169621219 KG Annotated Mild fda CC(C)=CC[C@@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)/C(C)=C/C=C/C(C)=C/[C@@](C)(O)C/C=C/C=C/C(=O)O ZINC000169622929 KG Annotated Anodyne CC(C)=CC[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O)/C(C)=C/C=C/C(C)=C/[C@@](C)(O)C/C=C/C=C/C(=O)O ZINC000169622930 KG Annotated Anodyne CC(C)=CC[C@@H](O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O)/C(C)=C/C=C/C(C)=C/[C@@](C)(O)C/C=C/C=C/C(=O)O ZINC000169622931 KG Annotated Anodyne CC(C)=CC[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O)/C(C)=C/C=C/C(C)=C/[C@@](C)(O)C/C=C/C=C/C(=O)O ZINC000169622932 KG Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)CCC(=C)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000169639305 KG Annotated Reactive CC(=O)O[C@H]1CC[C@]2(C)[C@H]([C@@H](OC(C)=O)[C@H](O)[C@@]34C[C@@H](C[C@H](O)[C@@H]23)[C@@H](CC[C@@]2(O)C(=O)[C@]35C[C@H]2C[C@H](O)[C@H]3[C@]2(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]2[C@@H](OC(C)=O)[C@@H]5O)C4=O)C1(C)C ZINC000169640076 KG Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3[C@@H](C[C@H]4O[C@@]34C)C(=C)C[C@H](OC(C)=O)[C@H]21 ZINC000169648931 KG Annotated Mild C[C@H](CC(=O)CC(C)(C)O)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(O)CC3=CC[C@]12C ZINC000169650520 KG Annotated Anodyne CC1=C2[C@@H]3OC(=O)[C@H]4CCC[C@H]([C@H]5[C@@H]6[C@H]7CCC[C@@H]8C(=O)O[C@@H](C9=C(C)C(=O)O[C@]96[C@@]25OC1=O)[C@]87C)[C@@]43C ZINC000169651949 KG Annotated Anodyne CCC(=O)O[C@@H]1[C@@]2(OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)C[C@]24O[C@@]2(C)O[C@@]5(CC[C@@]6(C)[C@H](c7ccoc7)OC(=O)C[C@H]6[C@@]15O2)[C@@]41COC(=O)C[C@@H]31 ZINC000169660059 KG Annotated Anodyne CCOC(=O)C[C@H]1OC(C)(C)C2=C1C[C@]13CC[C@]4(C)C(=O)[C@@H](C)[C@H]5[C@@H]4[C@](O[C@@H]4[C@H](C)C(=O)O[C@H]54)(O1)C(=O)[C@@H]3[C@@H](OC(C)=O)C2 ZINC000169668094 KG Annotated Anodyne C=C(C)[C@@H]1CC[C@@H](C)[C@@]2(O)[C@@H]1C=C(C)[C@@H](OC(C)=O)[C@@H]2OC(=O)[C@H](CC(=O)c1ccccc1NC)NC=O ZINC000169669092 KG Annotated Mild CCC(=O)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@H](C)C(=O)O[C@H]1[C@@H](C)[C@H](C(C)C)O[C@](O)(CC)[C@H]1C ZINC000169669695 KG Annotated Anodyne CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@]3(C)OC[C@]4(C(=O)[C@H](OC(=O)c5ccccc5)[C@@H]5C[C@](C)(OC(C)=O)[C@@H]5[C@H]43)[C@H](OC(C)=O)[C@@H]12 ZINC000169675916 KG Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@@H]4O[C@@H]5CC(=O)[C@H](C)O[C@@H]5O[C@@H]4[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000169676930 KG Annotated Clean in-man CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C\C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)OC(=O)CC ZINC000169676932 KG Annotated Mild in-man CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)OC(=O)CC ZINC000169676933 KG Annotated Mild in-man CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C\[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)OC(=O)CC ZINC000169676934 KG Annotated Mild in-man COc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@@H]2C#N)n1 ZINC000169685042 KG Annotated Mild COc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@@H]2C#N)n1 ZINC000169685043 KG Annotated Mild COc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@@H]2C#N)n1 ZINC000169685044 KG Annotated Mild COc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@H]2C[C@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@@H]2C#N)n1 ZINC000169685045 KG Annotated Mild N[C@@]1(c2ccc(-c3nc4ccc5nnc([C@@H]6NCNN6)n5c4cc3-c3ccccc3)cc2)C[C@@](O)(C2CC2)C1 ZINC000169685289 KG Annotated Anodyne N[C@@]1(c2ccc(-c3nc4ccc5nnc([C@H]6NCNN6)n5c4cc3-c3ccccc3)cc2)C[C@@](O)(C2CC2)C1 ZINC000169685290 KG Annotated Anodyne O=C(O)CCNC(=O)c1nc(-c2ccnnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169688259 KG Annotated Anodyne O=C(O)CCNC(=O)c1nc(-c2cccnn2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169688260 KG Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NC(C)(C)C)[C@]34C=C[C@]2(C)O4)no1 ZINC000169689966 KG Annotated Anodyne Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NC(C)(C)C)[C@]34C=C[C@]2(C)O4)no1 ZINC000169689967 KG Annotated Anodyne Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NC(C)(C)C)[C@]34C=C[C@]2(C)O4)no1 ZINC000169689968 KG Annotated Anodyne Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@@H](C(=O)NC(C)(C)C)[C@]34C=C[C@]2(C)O4)no1 ZINC000169689969 KG Annotated Anodyne COc1cc([C@@H]2[C@@H](C(=O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C ZINC000169690796 KG Annotated Anodyne COc1cc([C@H]2[C@@H](C(=O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C ZINC000169690797 KG Annotated Anodyne COc1cc([C@@H]2[C@H](C(=O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C ZINC000169690798 KG Annotated Anodyne COc1cc([C@H]2[C@H](C(=O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C ZINC000169690799 KG Annotated Anodyne CN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169691290 KG Annotated Anodyne CN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169691291 KG Annotated Anodyne CN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000169691292 KG Annotated Anodyne COc1ccc(C(=O)C/C=N/c2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)c(OC)c1 ZINC000169691416 KG Annotated Mild O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@]12CCN(S(=O)(=O)c1ccccc1Cl)C[C@@H]2O ZINC000169694065 KG Annotated Anodyne CCOC(=O)N=[S@@](C)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](COC)[C@H](C)O)n2)cc1 ZINC000169694331 KG Annotated Anodyne CCOC(=O)N=[S@](C)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](COC)[C@H](C)O)n2)cc1 ZINC000169694332 KG Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cccc(NS(C)(=O)=O)c2)n1 ZINC000169694650 KG Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cccc(NS(C)(=O)=O)c2F)n1 ZINC000169694653 KG Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(F)cc(NS(C)(=O)=O)c2F)n1 ZINC000169694654 KG Annotated Anodyne COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cccc(NS(C)(=O)=O)c2F)n1 ZINC000169694689 KG Annotated Anodyne CCC(CC)[C@@H]1[C@@H](C(=O)c2ccc(C(=O)NCCO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169694819 KG Annotated Anodyne CCC(CC)[C@H]1[C@@H](C(=O)c2ccc(C(=O)NCCO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169694820 KG Annotated Anodyne CCC(CC)[C@@H]1[C@H](C(=O)c2ccc(C(=O)NCCO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169694821 KG Annotated Anodyne CCC(CC)[C@H]1[C@H](C(=O)c2ccc(C(=O)NCCO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169694822 KG Annotated Anodyne Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3OCC3OCCO3)cc2)no1 ZINC000169696417 KG Annotated Anodyne Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3OCC3OCCO3)cc2)no1 ZINC000169696418 KG Annotated Anodyne Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3OCC3OCCO3)cc2)no1 ZINC000169696419 KG Annotated Anodyne Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3OCC3OCCO3)cc2)no1 ZINC000169696420 KG Annotated Anodyne COCCOc1ncccc1[C@@H]1[C@@H](C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169696497 KG Annotated Anodyne COCCOc1ncccc1[C@H]1[C@@H](C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169696498 KG Annotated Anodyne COCCOc1ncccc1[C@@H]1[C@H](C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169696499 KG Annotated Anodyne COCCOc1ncccc1[C@H]1[C@H](C(=O)C2CCCC2)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 ZINC000169696500 KG Annotated Anodyne Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccccc1Br ZINC000169697482 KG Annotated Mild CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000169697495 KG Annotated Mild O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](CO)c3ccccc3)s2)s1)[C@@H](CO)c1ccccc1 ZINC000169697676 KG Annotated Anodyne O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](CO)c3ccccc3)s2)s1)[C@H](CO)c1ccccc1 ZINC000169697677 KG Annotated Anodyne O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](CO)c3ccccc3)s2)s1)[C@H](CO)c1ccccc1 ZINC000169697678 KG Annotated Anodyne O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](CO)c3ccccc3)s2)s1)[C@@H](CO)c1ccccc1 ZINC000169697701 KG Annotated Anodyne O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](CO)c3ccccc3)s2)s1)[C@H](CO)c1ccccc1 ZINC000169697702 KG Annotated Anodyne O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@H](CO)c3ccccc3)s2)s1)[C@H](CO)c1ccccc1 ZINC000169697703 KG Annotated Anodyne O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@H]3COc4ccccc4O3)s2)s1)[C@@H]1COc2ccccc2O1 ZINC000169697717 KG Annotated Anodyne O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@H]3COc4ccccc4O3)s2)s1)[C@H]1COc2ccccc2O1 ZINC000169697718 KG Annotated Anodyne O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](c3ccccc3)N3CCNCC3)s2)s1)[C@H](c1ccccc1)N1CCNCC1 ZINC000169697782 KG Annotated Anodyne O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](c3ccccc3)N3CCNCC3)s2)s1)[C@H](c1ccccc1)N1CCNCC1 ZINC000169697791 KG Annotated Anodyne O=C(Cc1ccco1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccco3)s2)s1 ZINC000169697792 KG Annotated Anodyne O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](O)c3ccccc3)s2)s1)[C@@H](O)c1ccccc1 ZINC000169697809 KG Annotated Anodyne O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](O)c3ccccc3)s2)s1)[C@@H](O)c1ccccc1 ZINC000169697810 KG Annotated Anodyne O=C(Nc1nnc(CCSCCc2nnc(NC(=O)C3Oc4ccccc4O3)s2)s1)C1Oc2ccccc2O1 ZINC000169697903 KG Annotated Anodyne O=C(Nc1nnc(CCCCc2nnc(NC(=O)C3Oc4ccccc4O3)s2)s1)C1Oc2ccccc2O1 ZINC000169697907 KG Annotated Anodyne O=C(Nc1nnc(CCSCCc2nnc(NC(=O)c3ccccc3CO)s2)s1)c1ccccc1CO ZINC000169697961 KG Annotated Anodyne O=C(Cc1ccccc1CO)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3CO)s2)s1 ZINC000169697962 KG Annotated Anodyne NC[C@@H](C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](CN)c3ccccc3)s2)s1)c1ccccc1 ZINC000169698037 KG Annotated Anodyne NC[C@H](C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](CN)c3ccccc3)s2)s1)c1ccccc1 ZINC000169698038 KG Annotated Anodyne NC[C@@H](C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](CN)c3ccccc3)s2)s1)c1ccccc1 ZINC000169698039 KG Annotated Anodyne NC[C@@H](C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](CN)c3ccccc3)s2)s1)c1ccccc1 ZINC000169698040 KG Annotated Anodyne NC[C@H](C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](CN)c3ccccc3)s2)s1)c1ccccc1 ZINC000169698041 KG Annotated Anodyne NC[C@@H](C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@H](CN)c3ccccc3)s2)s1)c1ccccc1 ZINC000169698042 KG Annotated Anodyne N=C(CCCCc1nnc(NC(=O)Cc2cccc(OCCO)c2)s1)SC(=N)NC(=O)Cc1cccc(OCCO)c1 ZINC000169698050 KG Annotated Anodyne N=C(CCSCC(=N)SC(=N)NC(=O)[C@@H](CO)c1ccccc1)SC(=N)NC(=O)[C@@H](CO)c1ccccc1 ZINC000169698054 KG Annotated Anodyne N=C(CCSCC(=N)SC(=N)NC(=O)[C@@H](O)c1ccccc1)SC(=N)NC(=O)[C@@H](O)c1ccccc1 ZINC000169698057 KG Annotated Anodyne COc1ccccc1[C@@H](CO)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](CO)c3ccccc3OC)s2)s1 ZINC000169698059 KG Annotated Anodyne COc1ccccc1[C@H](CO)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H](CO)c3ccccc3OC)s2)s1 ZINC000169698060 KG Annotated Anodyne COc1ccccc1[C@@H](CO)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](CO)c3ccccc3OC)s2)s1 ZINC000169698061 KG Annotated Anodyne O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](OCCO)c3ccccc3)s2)s1)[C@@H](OCCO)c1ccccc1 ZINC000169698074 KG Annotated Anodyne O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@H](OCCO)c3ccccc3)s2)s1)[C@@H](OCCO)c1ccccc1 ZINC000169698075 KG Annotated Anodyne O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@H](OCCO)c3ccccc3)s2)s1)[C@H](OCCO)c1ccccc1 ZINC000169698076 KG Annotated Anodyne COc1cccc([C@@H](CO)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@@H](CO)c4cccc(OC)c4)s3)s2)c1 ZINC000169698081 KG Annotated Anodyne COc1cccc([C@H](CO)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@@H](CO)c4cccc(OC)c4)s3)s2)c1 ZINC000169698082 KG Annotated Anodyne COc1cccc([C@@H](CO)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@H](CO)c4cccc(OC)c4)s3)s2)c1 ZINC000169698084 KG Annotated Anodyne COc1cccc([C@@H](CO)C(=O)Nc2nnc(CCSCc3nnc(NC(=O)[C@@H](CO)c4cccc(OC)c4)s3)s2)c1 ZINC000169698086 KG Annotated Anodyne COc1cccc([C@H](CO)C(=O)Nc2nnc(CCSCc3nnc(NC(=O)[C@@H](CO)c4cccc(OC)c4)s3)s2)c1 ZINC000169698088 KG Annotated Anodyne COc1cccc([C@@H](CO)C(=O)Nc2nnc(CCSCc3nnc(NC(=O)[C@H](CO)c4cccc(OC)c4)s3)s2)c1 ZINC000169698090 KG Annotated Anodyne COc1cccc([C@@H](CO)C(=O)Nc2nnc(CSCCc3nnc(NC(=O)[C@@H](CO)c4cccc(OC)c4)s3)s2)c1 ZINC000169698091 KG Annotated Anodyne COc1ccc([C@H](O)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@H](O)c4ccc(OC)cc4)s3)s2)cc1 ZINC000169698210 KG Annotated Anodyne COc1ccc([C@H](O)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@@H](O)c4ccc(OC)cc4)s3)s2)cc1 ZINC000169698211 KG Annotated Anodyne COc1ccc([C@@H](O)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@H](O)c4ccc(OC)cc4)s3)s2)cc1 ZINC000169698212 KG Annotated Anodyne CN(C)CC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1 ZINC000169698336 KG Annotated Anodyne O=C(CN1CCOCC1)NCc1ccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)cc1 ZINC000169698346 KG Annotated Anodyne CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)C(C)(CO)CO)nn3)s2)c1 ZINC000169698444 KG Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699100 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN(CC)C1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699103 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCOCC1 ZINC000169699104 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)N1CCCC1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699106 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1CCF)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699108 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699109 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1CCOC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699116 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699122 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1CC(F)(F)F)C1CCCCC1)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699134 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1CC(F)F)C1CCCCC1)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699135 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCCN1CC(F)F)C1CCCCC1)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699138 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCCN1CCF)C1CCCCC1)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699139 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699150 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1CC)C1CCCCC1)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169699154 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCCN1CC)C1CCCCC1)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169699155 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C1CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169699161 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1CC)C1CCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169699162 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)CC ZINC000169699165 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC ZINC000169699174 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C1(C)CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699176 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1SCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699183 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cn1nc(C)cc1C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699228 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(C)cn1)[C@@H](C)CCC)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699234 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(C)cn1)[C@H](C)CCC)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699235 KG Annotated Mild COc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@@H](N)CC(F)(F)C3)c(N)s2)c(F)c1 ZINC000169699515 KG Annotated Anodyne COc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@H](N)CC(F)(F)C3)c(N)s2)c(F)c1 ZINC000169699516 KG Annotated Anodyne [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(NS(=O)(=O)O)cc3)o2)[C@@H](C)OS(N)(=O)=O)c(C)c1Cl ZINC000169700276 KG Annotated Anodyne CCN(CC)C(=O)c1ccc(C(=O)NC)c(NC(=O)c2nc(C(C)(C)C)ncc2Nc2cncnc2)c1 ZINC000169701728 KG Annotated Anodyne CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(N3CCOCC3)cc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1 ZINC000169702135 KG Annotated Anodyne CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Br)NC(=O)N1CCOCC1)S(=O)(=O)c1ccc2c(c1)CCO2 ZINC000169702538 KG Annotated Anodyne Cn1nc(Nc2nc(N[C@@H](COC(=O)NCc3cc(=O)c(O)cn3O)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C ZINC000169702580 KG Annotated Anodyne CN1C(=O)NC[C@H]1CNC(=O)OC[C@H](Nc1nc(Nc2cc(C(C)(C)C)n(C)n2)c2c[nH]nc2n1)c1ccccc1 ZINC000169702581 KG Annotated Anodyne Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCO[C@@H](CN)C3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C ZINC000169702583 KG Annotated Anodyne Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCO[C@H](CN)C3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C ZINC000169702584 KG Annotated Anodyne COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCOC(=O)N4C3)nc(Cl)cc2c1 ZINC000169702921 KG Annotated Anodyne COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C/CCCCOC(=O)N4C3)nc(Cl)cc2c1 ZINC000169702922 KG Annotated Anodyne Cc1nc(C)n(CCCc2ccc(N3CCC(NC(=O)N4CCN(C(=O)C5=CC=C[C@@H]5C)CC4)CC3)cc2)n1 ZINC000169703277 KG Annotated Anodyne Cc1nc(C)n(CCCc2ccc(N3CCC(NC(=O)N4CCN(C(=O)C5=CC=C[C@H]5C)CC4)CC3)cc2)n1 ZINC000169703278 KG Annotated Anodyne CC(C)c1nn(-c2ccc(C(N)=O)cc2CN2CCOCC2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12 ZINC000169703527 KG Annotated Anodyne COCCNc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21 ZINC000169703570 KG Annotated Anodyne O=C1c2cc(CCN3CCC(Cc4ccc(Br)c(OCCO)c4)CC3)ccc2OC[C@@H]1O ZINC000169703922 KG Annotated Anodyne N=C(C/C=C(\N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)N1CCNCC1 ZINC000169704607 KG Annotated Anodyne O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4nccc(N5CCN(CCO)CC5)n4)ccn23)c1 ZINC000169704715 KG Annotated Anodyne COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@@H](C(=O)NCCS(N)(=O)=O)c1ccc(F)cc1 ZINC000169704824 KG Annotated Mild COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@H](C(=O)NCCS(N)(=O)=O)c1ccc(F)cc1 ZINC000169704825 KG Annotated Mild CCOC(=O)N1CCC(N2CC[C@@H]2C(=O)N2C[C@H](Sc3ccc(F)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1 ZINC000169705308 KG Annotated Mild CCOC(=O)N1CCC(N2CC[C@H]2C(=O)N2C[C@H](Sc3ccc(F)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1 ZINC000169705309 KG Annotated Mild CCOC(=O)N1CCC(N2CC[C@@H]2C(=O)N2C[C@H](Sc3ccc(Cl)cc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1 ZINC000169705312 KG Annotated Mild CCOC(=O)N1CCC(N2CC[C@H]2C(=O)N2C[C@H](Sc3ccc(Cl)cc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1 ZINC000169705313 KG Annotated Mild COc1nc(N)ncc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(C1CN(C)C(=O)N(C)C1)C2=O ZINC000169705601 KG Annotated Anodyne COc1nc(N)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(C1CN(C)C(=O)N(C)C1)C2=O ZINC000169705602 KG Annotated Anodyne CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OC[C@H]5NCC[C@@H]5O)ccn34)c12 ZINC000169706561 KG Annotated Anodyne CCc1nn(Cc2cccc(OCCN3CCNCC3)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12 ZINC000169706564 KG Annotated Anodyne CN1CCN(CCOc2ccn3c(C(=O)Nc4cccc5c4c(C4CC4)nn5Cc4cccn(C)c4=O)cnc3c2)CC1 ZINC000169706568 KG Annotated Anodyne CCc1nn(Cc2ccn(CC)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCOCC5)ccn34)c12 ZINC000169706576 KG Annotated Anodyne CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(OCCCS(C)(=O)=O)c2)c1 ZINC000169707399 KG Annotated Anodyne O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3cccc(OC4COC4)c3)n2)CN1 ZINC000169707412 KG Annotated Anodyne CC(C)n1ncc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)(C)CO)c4nc(N)ncc34)c2)c1C(F)(F)F ZINC000169707819 KG Annotated Anodyne CC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(F)c(C(F)(F)F)c3)c2)c2cncnc21 ZINC000169707820 KG Annotated Anodyne CC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)c3ccc(C(F)(F)F)c(F)c3)c2)c2cncnc21 ZINC000169707822 KG Annotated Anodyne O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc(C(=O)c2cn(C(CO)CO)c3ncncc23)c1 ZINC000169707833 KG Annotated Anodyne O=C(Cc1ccc(Cl)cc1Cl)Nc1cncc(C(=O)c2cn(C(CO)CO)c3ncncc23)c1 ZINC000169707835 KG Annotated Anodyne Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(NS(=O)(=O)C(F)(F)F)cc3)c2)c2cncnc21 ZINC000169707878 KG Annotated Anodyne CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(OC(F)F)cc3)c2)c2cnc(N)nc21 ZINC000169708069 KG Annotated Anodyne CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(OC(F)(F)F)cc3)c2)c2cnc(N)nc21 ZINC000169708070 KG Annotated Anodyne CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCNCC4)ncc32)c1F ZINC000169709999 KG Annotated Anodyne CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)NCCCN(CCCc4ccnc5ccccc45)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169710126 KG Annotated Mild CN1CC[C@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1 ZINC000169710210 KG Annotated Mild O=C(NCC#Cc1ccc2ncc3ncn([C@H]4CCCNC4)c3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000169710213 KG Annotated Mild O=C(NCC#Cc1ccc2ncc3ncn(C4CCNCC4)c3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000169710216 KG Annotated Mild O=C(NCC#Cc1ccc2ncc3ncn(C4CCNCC4)c3c2c1)c1cccn([C@H](CO)c2ccccc2)c1=O ZINC000169710256 KG Annotated Mild Cc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1CCN(C)C ZINC000169710260 KG Annotated Mild NC[C@@H](c1ccccc1)n1cccc(C(=O)NCC#Cc2ccc3ncc4ncn([C@@H]5CCOC5)c4c3c2)c1=O ZINC000169710272 KG Annotated Mild NC[C@@H](c1ccccc1)n1cccc(C(=O)NCC#Cc2ccc3ncc4ncn([C@H]5CCOC5)c4c3c2)c1=O ZINC000169710273 KG Annotated Mild CCOc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C ZINC000169710283 KG Annotated Mild CCc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C ZINC000169710288 KG Annotated Mild CN(C)CCCc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C ZINC000169710294 KG Annotated Mild Cn1cnc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)c1 ZINC000169710791 KG Annotated Anodyne Cn1cnc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)c1 ZINC000169710792 KG Annotated Anodyne Cn1cc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1 ZINC000169710793 KG Annotated Anodyne Cn1cc(S(=O)(=O)NCC(=O)Nc2ccc3c(c2)[C@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1 ZINC000169710794 KG Annotated Anodyne O=C(O)CCNC(=O)c1nc(-c2cncnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711042 KG Annotated Anodyne O=C(O)CCNC(=O)c1nc(-c2cnccn2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711043 KG Annotated Anodyne O=C(O)CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3cccnc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711051 KG Annotated Anodyne O=C(O)CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3)c(=O)n2CC2CCOCC2)c1O ZINC000169711066 KG Annotated Anodyne Cn1cc(-c2nc(C(=O)NCCC(=O)O)c(O)c3cc(-c4ccccc4)c(=O)n(Cc4ccccc4)c23)cn1 ZINC000169711083 KG Annotated Anodyne Cc1cc(CN2CC[C@@H](O)C2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O ZINC000169711417 KG Annotated Anodyne Cc1cc(CN2CCC[C@H](O)C2)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O ZINC000169711469 KG Annotated Anodyne Cc1cc(CN2CC[C@@](C)(O)C2)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O ZINC000169711470 KG Annotated Anodyne Cc1cc(CN2CC[C@](C)(O)C2)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O ZINC000169711471 KG Annotated Anodyne Cc1cc(CN2CCC[C@@H](O)C2)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O ZINC000169711472 KG Annotated Anodyne Cc1cc(CN2CCC(O)CC2)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O ZINC000169711475 KG Annotated Anodyne Cc1cc(CN2CCC[C@H]2CO)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O ZINC000169711477 KG Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5C[C@H](O)[C@@H](OC)C5)cc4)c3)c(OC)cc21 ZINC000169711500 KG Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4cnn(C5CCN(C[C@@H](C)O)CC5)c4)c3)c(OC)cc21 ZINC000169711533 KG Annotated Anodyne CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4cnn(C5CCN(C[C@H](C)O)CC5)c4)c3)c(OC)cc21 ZINC000169711534 KG Annotated Anodyne COC(=O)N1CCC(N2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)CC1 ZINC000169711899 KG Annotated Mild COCCNC1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC1 ZINC000169711910 KG Annotated Mild COC(=O)N[C@@H]1CN(C2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)C[C@@H]1C ZINC000169711912 KG Annotated Mild N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(C3CC(CO)(CO)C3)CC2)c1 ZINC000169711926 KG Annotated Mild COC(=O)N[C@H]1CN(c2cc(C(F)F)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@H]1OC ZINC000169711931 KG Annotated Mild CN1CC(N2CCN(c3cc(C(F)F)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)C1 ZINC000169711934 KG Annotated Mild COC1CN(C2CN(c3cc(C(F)F)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C2)C1 ZINC000169711936 KG Annotated Mild N#Cc1cnc2c(NC3CC3)nc(Nc3cc(C(F)F)cc(N4CCN(C5(C#N)COC5)CC4)c3Cl)nn12 ZINC000169711938 KG Annotated Mild COC(=O)N[C@@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@@H]1F ZINC000169711944 KG Annotated Mild [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCN(C5COC5)C[C@@H](F)C4)c3Cl)nn12 ZINC000169711945 KG Annotated Mild CC(=O)N1CC(N2CCC(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)C1 ZINC000169711947 KG Annotated Mild N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(NC2CCN(C3COC3)CC2)c1 ZINC000169711964 KG Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)N[C@H](/C=C/Cc4ccnc5ccccc45)CCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169713677 KG Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)N[C@@H](/C=C/Cc4ccnc5ccccc45)CCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169713678 KG Annotated Mild CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@@H](C/C=C/c4cccnc4)CCCN(C)C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000169713915 KG Annotated Mild CCCC[C@H](C)/C=C(C)/C=C(\C)CC(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2C(=O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000169715494 KG Annotated Mild CCCC[C@@H](C)/C=C(C)/C=C(\C)CC(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2C(=O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000169715496 KG Annotated Mild CCCC[C@H](C)/C=C(C)/C=C(\C)CC(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2C(=O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000169715497 KG Annotated Mild CN1CCN(C(=O)CC/C=C/c2c(CCCCC(=O)N3CCN(C)CC3)c(O)c3cccc(O)c3c2O)CC1 ZINC000169716684 KG Annotated Anodyne CC(=O)S[C@@H](CCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)CCSC(=O)CN ZINC000169719608 KG Annotated Anodyne CC(=O)S[C@H](CCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)CCSC(=O)CN ZINC000169719609 KG Annotated Anodyne COc1cc(NS(=O)(=O)c2ccc(/N=C/c3c(C)[nH]n(-c4ccc(I)cc4)c3=O)cc2)nc(OC)n1 ZINC000169719724 KG Annotated Mild NS(=O)(=O)N(c1cccc(-c2scc(N3C=C(O)NS3(=O)=O)c2Cl)c1)C1CCCCC1 ZINC000169719925 KG Annotated Anodyne C/C1=C\[C@@H](C)CC[C@H]2O[C@@H](C3=C(C(=O)[C@@H](C)C(=O)C3=O)[C@@H](O)C(=O)[C@@H](C)C[C@H](C)C1)[C@H](C)[C@@H](O)[C@H]2C ZINC000169721925 KG Annotated Mild C/C1=C/[C@@H](C)CC[C@H]2O[C@@H](C3=C(C(=O)[C@@H](C)C(=O)C3=O)[C@@H](O)C(=O)[C@@H](C)C[C@H](C)C1)[C@H](C)[C@@H](O)[C@H]2C ZINC000169721926 KG Annotated Mild C/C1=C\[C@@H](C)CC[C@H]2O[C@@H](C3=C(C(=O)[C@H](C)C(=O)C3=O)[C@@H](O)C(=O)[C@@H](C)C[C@H](C)C1)[C@H](C)[C@@H](O)[C@H]2C ZINC000169721927 KG Annotated Mild C/C1=C/[C@@H](C)CC[C@H]2O[C@@H](C3=C(C(=O)[C@H](C)C(=O)C3=O)[C@@H](O)C(=O)[C@@H](C)C[C@H](C)C1)[C@H](C)[C@@H](O)[C@H]2C ZINC000169721928 KG Annotated Mild CC(C)(C)[C@H]1C(=O)[C@@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)N1Cc1ccc(F)c(Cl)c1 ZINC000169722427 KG Annotated Anodyne CC(C)(C)[C@H]1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)N1Cc1ccc(F)c(Cl)c1 ZINC000169722428 KG Annotated Anodyne Cc1cc(CN2C(=O)[C@@H](C3=Nc4ccc(NS(C)(=O)=O)cc4S(=O)(=O)C3)C(=O)[C@@H]2C(C)(C)C)ccc1F ZINC000169722429 KG Annotated Anodyne Cc1cc(CN2C(=O)[C@H](C3=Nc4ccc(NS(C)(=O)=O)cc4S(=O)(=O)C3)C(=O)[C@@H]2C(C)(C)C)ccc1F ZINC000169722430 KG Annotated Anodyne C[C@@H]1C([C@@H]2C(=O)[C@H](C(C)(C)C)N(Cc3ccc(F)cc3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O ZINC000169722451 KG Annotated Anodyne C[C@H]1C([C@@H]2C(=O)[C@H](C(C)(C)C)N(Cc3ccc(F)cc3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O ZINC000169722452 KG Annotated Anodyne C[C@@H]1C([C@H]2C(=O)[C@H](C(C)(C)C)N(Cc3ccc(F)cc3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O ZINC000169722453 KG Annotated Anodyne C[C@H]1C([C@H]2C(=O)[C@H](C(C)(C)C)N(Cc3ccc(F)cc3)C2=O)=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O ZINC000169722454 KG Annotated Anodyne CCC(C)(C)[C@H]1C(=O)[C@@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)N1Cc1ccc(F)c(C)c1 ZINC000169722469 KG Annotated Anodyne CCC(C)(C)[C@H]1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(=O)N1Cc1ccc(F)c(C)c1 ZINC000169722470 KG Annotated Anodyne Cc1c(/C=C/CCCC(=O)N[C@H]2[C@@H](Sc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)c2c(O)cccc2c1O ZINC000169723325 KG Annotated Anodyne C/C(=N\NC(=S)N1CCc2cc(C(=O)N3CCOCC3)ccc21)c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O ZINC000169724129 KG Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169725087 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169725088 KG Annotated Mild CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169725089 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000169725090 KG Annotated Mild NC(=O)C12CC3C[C@@H](C1)C(NC(=O)CN1CCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)[C@H](C3)C2 ZINC000169727785 KG Annotated Anodyne CN(CC(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)S(=O)(=O)N(C)c1c(Cl)cc(Cl)cc1Cl ZINC000169727787 KG Annotated Anodyne CN(CC(=O)NC1[C@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2)S(=O)(=O)N(C)c1c(Cl)cc(Cl)cc1Cl ZINC000169727788 KG Annotated Anodyne C[C@@H]1CN(CC(=O)NC2[C@@H]3CC4C[C@@H]2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1 ZINC000169727791 KG Annotated Anodyne C[C@H]1CN(CC(=O)NC2[C@@H]3CC4C[C@@H]2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1 ZINC000169727792 KG Annotated Anodyne CCCCCn1c(O)c(Cc2ccc(Nc3ccccc3C(=O)O)c(CCC(N)=O)c2)n(C(=O)NC(C)C)c(=O)c1=O ZINC000169729071 KG Annotated Anodyne O=[N+]([O-])c1ccc([C@@H]2NC(=S)N=C3/C(=C/c4cccc([N+](=O)[O-])c4)CN(CCN4CCOCC4)C[C@@H]32)cc1 ZINC000169730298 KG Annotated Bother O=[N+]([O-])c1ccc([C@H]2NC(=S)N=C3/C(=C/c4cccc([N+](=O)[O-])c4)CN(CCN4CCOCC4)C[C@@H]32)cc1 ZINC000169730299 KG Annotated Bother COc1ccccc1/C=C1\CN(CCN2CCOCC2)C[C@@H]2C1=NC(=S)N[C@@H]2c1ccccc1OC ZINC000169730300 KG Annotated Anodyne COc1ccccc1/C=C1\CN(CCN2CCOCC2)C[C@H]2C1=NC(=S)N[C@@H]2c1ccccc1OC ZINC000169730301 KG Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@H]3CC[C@H](O[C@@]4(C)CC(=O)[C@]5(O)C6=C(C=C[C@]5(O)C4)C(=O)c4c(ccc([C@H]5C[C@@H](O)[C@H](O[C@H]7C=CC(=O)[C@H](C)O7)[C@@H](C)O5)c4O)C6=O)O[C@H]3C)O[C@H]2C)C=CC1=O ZINC000169733151 KG Annotated Anodyne CCC[C@@H]1Cc2cc3c(c(O)c2C(=O)O1)-c1c(c(OC)c2oc4c(O[C@H]5C[C@@H](O)[C@H](O[C@H]6C[C@@H](O)[C@H](O[C@H]7C[C@@H](OC)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)ccc(O)c4c(=O)c2c1O)[C@@H](O)[C@@H]3O ZINC000169735453 KG Annotated Anodyne COC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)C1=Cc2ccc(O)c(O)c2[C@H](C(=O)O[C@@H](Cc2ccc(O)c(O)c2)C(=O)OC)[C@H]1c1ccc(O)c(O)c1 ZINC000169736057 KG Annotated Clean CCC[C@@H]1Cc2cc3c(c(O)c2C(=O)O1)-c1c(c(OC)c2oc4ccc(O[C@H]5C[C@@H](O)[C@H](O[C@H]6C[C@@H](O)[C@H](O[C@H]7C[C@@H](OC)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)c(O)c4c(=O)c2c1O)[C@@H](O)[C@@H]3O ZINC000169738136 KG Annotated Anodyne COc1cc(C)cc2c1C(=O)c1c(ccc3c1O[C@@]14O[C@@H](C)[C@@]5(O)[C@@]31C(=C(O)C[C@@]5(C)O)C(=O)c1c(O)cccc14)C2=O ZINC000169738413 KG Annotated Mild COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000169770222 KG Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000169770223 KG Annotated Anodyne Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O ZINC000169958394 KG Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O ZINC000169958398 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O ZINC000169958399 KG Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O ZINC000169958403 KG Annotated Reactive COC(=O)C1=C(O)c2cc(OC)c(OC)c(OC)c2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC ZINC000017176704 KG Annotated Anodyne COC(=O)C1=Cc2c(cc(OC)c(OC)c2OC)[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)OC ZINC000017176707 KG Annotated Anodyne CO[S@](=O)CCOC(=O)c1ccccc1SSc1ccccc1C(=O)OCC[S@](=O)OC ZINC000017190089 KG Annotated Reactive CCCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)[C@@H](C(=O)OCCC)S1(=O)=O ZINC000017210152 KG Annotated Anodyne CCCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N[C@@H](c2ccc(OC)cc2)[C@@H](C(=O)OCCC)S1(=O)=O ZINC000017210158 KG Annotated Anodyne CCCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)N[C@@H](c2ccc(OC)cc2)[C@H](C(=O)OCCC)S1(=O)=O ZINC000017210161 KG Annotated Anodyne CSCCCNC(=O)c1csc(-c2c[s+]c(CCNC(=O)CNC(=O)OC(C)(C)C)[nH]2)n1 ZINC000017220553 KG Annotated Anodyne C[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)nn1 ZINC000017306933 KG Annotated Mild CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc([C@@H](CO)NC(=O)OC(C)(C)C)nn1 ZINC000017306999 KG Annotated Anodyne CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc([C@H](CO)NC(=O)OC(C)(C)C)nn1 ZINC000017307003 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@@H](CO)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1 ZINC000017307029 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@H](CO)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1 ZINC000017307033 KG Annotated Anodyne CCCCCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1 ZINC000017307201 KG Annotated Bother CCCCCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1 ZINC000017307204 KG Annotated Bother NC(=O)[C@H]1C[C@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000017307257 KG Annotated Bother NC(=O)[C@H]1C[C@@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000017307260 KG Annotated Bother C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307425 KG Annotated Bother C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C3)c1 ZINC000017307428 KG Annotated Bother CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccc(OC)cc1OC ZINC000017434208 KG Annotated Bother Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O ZINC000170028720 KG Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O ZINC000170028724 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O ZINC000170028727 KG Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O ZINC000170028731 KG Annotated Reactive Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)c(=O)n(CC(=O)O)c1=O ZINC000170028735 KG Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)c(=O)n(CC(=O)O)c1=O ZINC000170028740 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)c(=O)n(CC(=O)O)c1=O ZINC000170028743 KG Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)c(=O)n(CC(=O)O)c1=O ZINC000170028748 KG Annotated Reactive Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C/C=C/CO)c1=O ZINC000170070936 KG Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C/C=C/CO)c1=O ZINC000170070940 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C/C=C/CO)c1=O ZINC000170070943 KG Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C/C=C/CO)c1=O ZINC000170070947 KG Annotated Reactive CNC(=O)CCCCn1c(=O)c(C)cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000170070965 KG Annotated Reactive CNC(=O)CCCCn1c(=O)c(C)cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000170070968 KG Annotated Reactive CNC(=O)CCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000170070972 KG Annotated Reactive CNC(=O)CCCCn1c(=O)c(C)cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000170070975 KG Annotated Reactive Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCN(C)C)c1=O ZINC000170071130 KG Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCN(C)C)c1=O ZINC000170071133 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCN(C)C)c1=O ZINC000170071136 KG Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCN(C)C)c1=O ZINC000170071139 KG Annotated Reactive COCCn1c(=O)c(C)cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000170071180 KG Annotated Reactive COCCn1c(=O)c(C)cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000170071184 KG Annotated Reactive COCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000170071187 KG Annotated Reactive COCCn1c(=O)c(C)cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000170071190 KG Annotated Reactive CN(C)C(=O)c1cnnn1[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C ZINC000170080100 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O ZINC000170080103 KG Annotated Reactive CNC(=O)CCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000170080166 KG Annotated Reactive CCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O ZINC000170080171 KG Annotated Reactive Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000170080715 KG Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000170080718 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000170080720 KG Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000170080722 KG Annotated Reactive Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H]2CCCN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000170080726 KG Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H]2CCCN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000170080728 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H]2CCCN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000170080732 KG Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H]2CCCN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000170080734 KG Annotated Reactive Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)C(C)C)c1=O ZINC000170080751 KG Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)C(C)C)c1=O ZINC000170080753 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)C(C)C)c1=O ZINC000170080757 KG Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)C(C)C)c1=O ZINC000170080760 KG Annotated Reactive Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H](N)C(C)C)c1=O ZINC000170080823 KG Annotated Reactive Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H](N)C(C)C)c1=O ZINC000170080826 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H](N)C(C)C)c1=O ZINC000170080829 KG Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H](N)C(C)C)c1=O ZINC000170080832 KG Annotated Reactive CC1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C ZINC000170174680 KG Annotated Reactive CC1=C(N)[C@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C ZINC000170174683 KG Annotated Reactive CC1=C(N)[C@@]2(OS1(=O)=O)[C@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C ZINC000170174685 KG Annotated Reactive CC1=C(N)[C@]2(OS1(=O)=O)[C@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C ZINC000170174688 KG Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1 ZINC000017544597 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1 ZINC000017544600 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1 ZINC000017544603 KG Annotated Anodyne C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4ccc(Br)cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000017544609 KG Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)NC2CCCC2)C3=N1 ZINC000017544627 KG Annotated Anodyne O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000017544746 KG Annotated Anodyne C#Cc1ccc([C@@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@H](OCC)[C@H]2CCCO)cc1 ZINC000017544790 KG Annotated Mild O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000017544793 KG Annotated Anodyne CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO ZINC000017544801 KG Annotated Anodyne CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO ZINC000017544831 KG Annotated Anodyne C#Cc1ccc([C@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@@H](OCC)[C@@H]2CCCO)cc1 ZINC000017544844 KG Annotated Mild CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12)C(C)C ZINC000017545510 KG Annotated Anodyne CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12)C(C)C ZINC000017545513 KG Annotated Anodyne CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12)C(C)C ZINC000017545516 KG Annotated Anodyne CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12)C(C)C ZINC000017545519 KG Annotated Anodyne NC(=O)C[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000017577143 KG Annotated Clean NC(=O)C[C@H](NC(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000017577147 KG Annotated Clean C=CCN1C=C2C(=O)[C@@](C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1 ZINC000017577236 KG Annotated Mild C=CCN1C=C2C(=O)[C@](C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1 ZINC000017577241 KG Annotated Mild Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)cc1 ZINC000017594834 KG Annotated Anodyne Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2snc(C(N)=O)c2N)cc1 ZINC000017594836 KG Annotated Anodyne C[C@@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CCN3CCOCC3)C=C2C1=O ZINC000017596103 KG Annotated Mild C[C@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CCN3CCOCC3)C=C2C1=O ZINC000017596105 KG Annotated Mild CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N\OC[C@@H](C)[C@H](OCc4ccccc4)C(C)C)[C@@H]3CC[C@H]2C1=O ZINC000017611255 KG Annotated Mild CCC(=O)[C@]12O[C@@]3([C@@H]4C(=O)OCC[C@@H]41)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@@H](c1ccccc1)N3C2=O ZINC000017611544 KG Annotated Anodyne CCC(=O)[C@]12O[C@@]3([C@@H]4C(=O)OCC[C@H]41)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@@H](c1ccccc1)N3C2=O ZINC000017611550 KG Annotated Anodyne COC(=O)CCC(=O)O[C@]1(C)C(=O)C2=CN(C3CC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017654272 KG Annotated Mild COC(=O)CCC(=O)O[C@@]1(C)C(=O)C2=CN(C3CC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017654274 KG Annotated Mild COC(=O)CCC(=O)O[C@]1(C)C(=O)C2=CN(CCCCO)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017654320 KG Annotated Mild COC(=O)CCC(=O)O[C@@]1(C)C(=O)C2=CN(CCCCO)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017654322 KG Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2cccs2)C3=N1 ZINC000017654345 KG Annotated Anodyne COC(=O)C(C(=O)OC)[C@@H]1c2ccccc2[C@H]2C(=C[C@@H](C)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)N1C(=O)OC ZINC000017654494 KG Annotated Anodyne COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@@]2(C)NC(=O)c2ccccc2)[C@H](C)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]2[C@@H]3C1 ZINC000017654764 KG Annotated Mild COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@@]2(C)NC(=O)c2ccccc2)[C@H](C)[C@@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]2[C@@H]3C1 ZINC000017654810 KG Annotated Mild CCN1C(=O)[C@H]2CC[C@H]3/C(=N\O[C@@H](C)c4cc(-c5c(C)cc(C)cc5C)no4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000018252477 KG Annotated Mild N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NC[C@H]1CCC[C@@H](CNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)C1 ZINC000018283119 KG Annotated Reactive CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@H]2CN(S(=O)(=O)C4CC4)[C@H](C)CO2)[C@]13C(=O)O ZINC000194969936 KG Annotated Mild C#CCO[C@]1(C)CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000194996655 KG Annotated Mild C#CCO[C@]1(C)CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C ZINC000194996675 KG Annotated Mild COCCOCO[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C ZINC000194999856 KG Annotated Anodyne C=C(C)C(=O)NC(=O)N[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C ZINC000195005773 KG Annotated Reactive CC(=O)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C ZINC000195012965 KG Annotated Reactive CC1=C[C@@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN1CCN(CC[N+]2(C(=O)CN)CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1 ZINC000195044489 KG Annotated Bother CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN1CCN(CC[N+]2(C(=O)CN)CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1 ZINC000195044506 KG Annotated Bother O=C(CN1CCOCC1)Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1 ZINC000195098372 KG Annotated Anodyne CO[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C ZINC000195198281 KG Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2 ZINC000195198505 KG Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2 ZINC000195198516 KG Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2 ZINC000195198524 KG Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1Cl ZINC000195203272 KG Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1Cl ZINC000195203284 KG Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1Cl ZINC000195203296 KG Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc1Cl ZINC000195203309 KG Annotated Anodyne CC[C@H]1/C=C\[C@H](O)[C@H](C)OC(=O)/C(C)=C/CC(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)CC1)C2=O ZINC000195204260 KG Annotated Mild CC[C@H]1/C=C\[C@H](O)[C@H](C)OC(=O)/C(C)=C\CC(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)CC1)C2=O ZINC000195204269 KG Annotated Mild CC[C@H]1/C=C/[C@H](O)[C@H](C)OC(=O)/C(C)=C/CC(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)CC1)C2=O ZINC000195204282 KG Annotated Mild C[C@@H]1O[C@@H](C[C@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000195250163 KG Annotated Anodyne C[C@H]1O[C@@H](C[C@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000195250176 KG Annotated Anodyne C[C@@H]1O[C@H](C[C@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000195250188 KG Annotated Anodyne C[C@H]1O[C@H](C[C@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000195250200 KG Annotated Anodyne CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000195266624 KG Annotated Anodyne CCCC[C@@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000195266640 KG Annotated Anodyne Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@]3(OS(=O)(=O)C=C3NC(=O)NC(=O)c3ccccc3)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O ZINC000195268290 KG Annotated Reactive C=C1NC(=O)[C@H](C)[C@H](CC[C@H](C)C(=O)/C=C/C(C)=C/C[C@H](C)CCCCCCC)OC(=O)[C@H](C[C@@H](OS(=O)(=O)O)C(N)=O)NC(=O)[C@@H](C)CNC1=O ZINC000195281498 KG Annotated Mild C=C1NC(=O)[C@H](C)[C@H](CC[C@H](C)C(=O)/C=C/C(C)=C/C[C@@H](C)CCCCCCC)OC(=O)[C@H](C[C@@H](OS(=O)(=O)O)C(N)=O)NC(=O)[C@@H](C)CNC1=O ZINC000195281510 KG Annotated Mild C=C1NC(=O)[C@H](C)[C@H](CC[C@@H](C)C(=O)/C=C/C(C)=C/C[C@H](C)CCCCCCC)OC(=O)[C@H](C[C@@H](OS(=O)(=O)O)C(N)=O)NC(=O)[C@@H](C)CNC1=O ZINC000195281524 KG Annotated Mild CC(=O)O[C@H]1/C=C\[C@@](C)(O)C(=O)[C@H](C)C/C=C\[C@@H]2[C@@H](O)C(CBr)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000195301225 KG Annotated Reactive CC(=O)O[C@H]1/C=C/[C@@](C)(O)C(=O)[C@H](C)C/C=C\[C@@H]2[C@@H](O)C(CBr)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000195301237 KG Annotated Reactive CC(=O)O[C@H]1/C=C/[C@@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@@H](O)C(CBr)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000195301251 KG Annotated Reactive CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@@H]3BOCC3)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1 ZINC000195316232 KG Annotated Anodyne C[C@H]1COB[C@H]1NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2 ZINC000195316242 KG Annotated Anodyne CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@H]3CCCOB3O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1 ZINC000195316336 KG Annotated Anodyne CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@H]3BOCC3)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1 ZINC000195316406 KG Annotated Anodyne C[C@@H]1COB[C@@H]1NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2 ZINC000195317535 KG Annotated Anodyne CC1(C)CCCCc2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCOB3O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1 ZINC000195317582 KG Annotated Anodyne O=C(CCN1CCCC[C@H]1CCO)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCN4CCCC[C@@H]4CCO)cc3N=C2C=C1 ZINC000195327746 KG Annotated Anodyne Cc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@]3(OS(=O)(=O)C=C3NC(=O)NC(=O)c3ccccc3)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O ZINC000195329618 KG Annotated Reactive COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@@H]21)N3C)OCO4 ZINC000195330952 KG Annotated Clean COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@@H]([C@@H]21)N3C)OCO4 ZINC000195330964 KG Annotated Clean COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@@H]([C@H]21)N3C)OCO4 ZINC000195330973 KG Annotated Clean Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O ZINC000195332195 KG Annotated Reactive CCNC(=O)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C ZINC000195344426 KG Annotated Reactive CC1=C[C@H]2O[C@H]3[C@H](O[C@H]4CCCCO4)[C@@H](OC(=O)CCl)[C@@](C)([C@@]34CO4)[C@@]2(COC(=O)CCl)CC1 ZINC000195345349 KG Annotated Reactive CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@@H]1CCCCOB1O ZINC000195351162 KG Annotated Anodyne CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@H]1CCCCOB1O ZINC000195351172 KG Annotated Anodyne Cc1cc(C)n2c1C=C1C=CC(CCC(=O)Nc3ccc(OCC(=O)N[C@@H]4C(=O)N5[C@@H](C(=O)O)C(C)(C)S[C@H]45)cc3)=[N+]1[B-]2(F)F ZINC000195351376 KG Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3/C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C ZINC000195353209 KG Annotated Anodyne COc1c(C)cc2c(c1O)[C@H]1N[C@@H](C2)[C@H](O)N2[C@@H]3COC(=O)[C@@]4(CS[C@@H](c5c(OC(C)=O)c(C)c6c(c53)OCO6)[C@@H]12)NCCC1=C4N[C@@H]2C=CC=C[C@H]12 ZINC000195353629 KG Annotated Clean COc1c(C)cc2c(c1O)[C@H]1N[C@H](C2)[C@H](O)N2[C@@H]3COC(=O)[C@@]4(CS[C@@H](c5c(OC(C)=O)c(C)c6c(c53)OCO6)[C@@H]12)NCCC1=C4N[C@@H]2C=CC=C[C@H]12 ZINC000195353636 KG Annotated Clean COc1c(C)cc2c(c1O)[C@@H]1N[C@@H](C2)[C@H](O)N2[C@@H]3COC(=O)[C@@]4(CS[C@@H](c5c(OC(C)=O)c(C)c6c(c53)OCO6)[C@@H]12)NCCC1=C4N[C@@H]2C=CC=C[C@H]12 ZINC000195353643 KG Annotated Clean COc1c(C)cc2c(c1O)[C@@H]1N[C@H](C2)[C@H](O)N2[C@@H]3COC(=O)[C@@]4(CS[C@@H](c5c(OC(C)=O)c(C)c6c(c53)OCO6)[C@@H]12)NCCC1=C4N[C@@H]2C=CC=C[C@H]12 ZINC000195353648 KG Annotated Clean CC(=O)O[C@H]1/C=C\[C@@](C)(O)C(=O)[C@H](C)C/C=C\[C@@H]2[C@@H](O)C(CN=[N+]=[N-])=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000195357802 KG Annotated Clean CC(=O)O[C@H]1/C=C/[C@@](C)(O)C(=O)[C@H](C)C/C=C\[C@@H]2[C@@H](O)C(CN=[N+]=[N-])=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000195357813 KG Annotated Clean CC(=O)O[C@H]1/C=C/[C@@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@@H](O)C(CN=[N+]=[N-])=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000195357823 KG Annotated Clean CC(=O)N[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C ZINC000195360596 KG Annotated Reactive CC(C)(C)[C@@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc2nccc3ccccc23)C[C@H]1C(=O)N[C@@H]1B(O)OC[C@@H]1C1CC1 ZINC000195360734 KG Annotated Anodyne CCCCN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000195361517 KG Annotated Anodyne CCCCN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000195361527 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1 ZINC000195364860 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1 ZINC000195364868 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@]23C[C@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1 ZINC000195364877 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000195376656 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000195376665 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000195376674 KG Annotated Anodyne CCN1C(=O)[C@@H]2[C@@H](CC[C@H]3/C(=N/OC[C@@H]4O[C@@H](c5ccccc5)C=C[C@@H]4Oc4ccc(OC)cc4)C[C@H](O)[C@H](O)[C@@H]23)C1=O ZINC000195376824 KG Annotated Mild CCN1C(=O)[C@@H]2[C@@H](CC[C@H]3/C(=N\OC[C@@H]4O[C@@H](c5ccccc5)C=C[C@@H]4Oc4ccc(OC)cc4)C[C@H](O)[C@H](O)[C@@H]23)C1=O ZINC000195376832 KG Annotated Mild CCN1C(=O)[C@H]2CC[C@H]3/C(=N/OC[C@@H]4O[C@@H](c5ccccc5)C=C[C@@H]4Oc4ccc(OC)cc4)C[C@H](O)[C@H](O)[C@H]3[C@@H]2C1=O ZINC000195376839 KG Annotated Mild CCN1C(=O)[C@H]2CC[C@H]3/C(=N\OC[C@@H]4O[C@@H](c5ccccc5)C=C[C@@H]4Oc4ccc(OC)cc4)C[C@H](O)[C@H](O)[C@H]3[C@@H]2C1=O ZINC000195376844 KG Annotated Mild C=C(C)C(=O)NC(=O)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C ZINC000195377262 KG Annotated Reactive CN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000195379154 KG Annotated Anodyne CN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000195379162 KG Annotated Anodyne CN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000195379169 KG Annotated Anodyne C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1 ZINC000195395975 KG Annotated Anodyne CC[C@@H]1CCCCN1CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000195399459 KG Annotated Anodyne CC[C@H]1CCCCN1CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000195399464 KG Annotated Anodyne CC[C@@H]1CCCCN1CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000195413836 KG Annotated Anodyne CC[C@H]1CCCCN1CCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000195413844 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](n2c(C)c(C(C)=O)c(-c3ccco3)c(C#N)c2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195413872 KG Annotated Mild CC(=O)OC[C@H]1O[C@@H](n2c(C)c(C(C)=O)c(-c3ccco3)c(C#N)c2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195413880 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c(C)c(C(C)=O)c(-c3ccco3)c(C#N)c2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195413887 KG Annotated Mild CC(=O)OC[C@H]1O[C@H](n2c(C)c(C(C)=O)c(-c3ccco3)c(C#N)c2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195413894 KG Annotated Mild CCOCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000195418644 KG Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)cc1 ZINC000195419754 KG Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)cc1 ZINC000195419762 KG Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)cc1 ZINC000195419769 KG Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC[C@@H](C)C3)C(=O)[C@H]24)cc1 ZINC000195419776 KG Annotated Anodyne COc1ccc(C(S[C@@H]2[C@@H](O)[C@@H](CO)O[C@@H]2n2ccc(N)nc2=O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000195419990 KG Annotated Anodyne COc1ccc(C(S[C@H]2[C@@H](O)[C@@H](CO)O[C@@H]2n2ccc(N)nc2=O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000195419994 KG Annotated Anodyne COc1ccc(C(S[C@H]2[C@@H](n3ccc(N)nc3=O)O[C@H](CO)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000195420000 KG Annotated Anodyne COc1ccc(C(S[C@@H]2[C@@H](n3ccc(N)nc3=O)O[C@H](CO)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000195420006 KG Annotated Anodyne CC(=O)O[C@H]1/C=C\[C@@](C)(O)C(=O)[C@H](C)C/C=C\[C@@H]2[C@@H](O)C(CI)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000195420267 KG Annotated Reactive CC(=O)O[C@H]1/C=C/[C@@](C)(O)C(=O)[C@H](C)C/C=C\[C@@H]2[C@@H](O)C(CI)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000195420274 KG Annotated Reactive CC(=O)O[C@H]1/C=C/[C@@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@@H](O)C(CI)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000195420281 KG Annotated Reactive CC(C)N(C(=O)C12C3[C@H]4C5(C#N)C([C@@]41I)[C@@]2(I)[C@@H]35)C(C)C ZINC000195422417 KG Annotated Mild COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@@H]3CO)cc2OC)ccc1O ZINC000195429150 KG Annotated Anodyne COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@@H]3CO)cc2OC)ccc1O ZINC000195429158 KG Annotated Anodyne COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@@H]3CO)cc2OC)ccc1O ZINC000195429165 KG Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@@H]3CO)cc2OC)ccc1O ZINC000195429169 KG Annotated Anodyne N=C1NC(=N)N(OCCCCCCON2C(=N)NC(=N)N[C@H]2/C=C\c2ccccc2)[C@@H](/C=C\c2ccccc2)N1 ZINC000195431802 KG Annotated Anodyne N=C1NC(=N)N(OCCCCCCON2C(=N)NC(=N)N[C@H]2/C=C/c2ccccc2)[C@@H](/C=C\c2ccccc2)N1 ZINC000195431811 KG Annotated Anodyne CCN1C(=O)[C@@H]2[C@@H](CC[C@H]3/C(=N/O[C@@H](C)c4cc(-c5c(C)cc(C)cc5C)no4)C[C@H](O)[C@H](O)[C@@H]23)C1=O ZINC000195449313 KG Annotated Mild CCN1C(=O)[C@@H]2[C@@H](CC[C@H]3/C(=N\O[C@@H](C)c4cc(-c5c(C)cc(C)cc5C)no4)C[C@H](O)[C@H](O)[C@@H]23)C1=O ZINC000195449320 KG Annotated Mild CCN1C(=O)[C@H]2CC[C@H]3/C(=N/O[C@@H](C)c4cc(-c5c(C)cc(C)cc5C)no4)C[C@H](O)[C@H](O)[C@H]3[C@@H]2C1=O ZINC000195449326 KG Annotated Mild CCN1C(=O)[C@H]2CC[C@H]3/C(=N\O[C@@H](C)c4cc(-c5c(C)cc(C)cc5C)no4)C[C@H](O)[C@H](O)[C@H]3[C@@H]2C1=O ZINC000195449331 KG Annotated Mild COc1cc(I)c2c3c1O[C@H]1C(OC)(OC)[C@@H](I)C=C4[C@H](C2)N(C)CC[C@]431 ZINC000195456978 KG Annotated Reactive COc1cc(I)c2c3c1O[C@H]1C(OC)(OC)[C@@H](I)C=C4[C@@H](C2)N(C)CC[C@]431 ZINC000195456986 KG Annotated Reactive CC(=O)OC[C@@H]1O[C@@H](N2C(C)=C(C(C)=O)[C@@H](c3ccc(Cl)cc3)C(C#N)=C2S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195464524 KG Annotated Reactive CC(=O)OC[C@H]1O[C@@H](N2C(C)=C(C(C)=O)[C@@H](c3ccc(Cl)cc3)C(C#N)=C2S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195464528 KG Annotated Reactive CC(=O)OC[C@@H]1O[C@H](N2C(C)=C(C(C)=O)[C@@H](c3ccc(Cl)cc3)C(C#N)=C2S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195464534 KG Annotated Reactive CC(=O)OC[C@H]1O[C@H](N2C(C)=C(C(C)=O)[C@@H](c3ccc(Cl)cc3)C(C#N)=C2S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195464536 KG Annotated Reactive C/C1=C\[C@@H](OC(=O)CNC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)/C=C\C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000195466089 KG Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC(=O)[C@@H](C)NC(=O)OCc2ccccc2)C(=O)/C=C\C=C\c2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O ZINC000195466095 KG Annotated Reactive COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N\OCC[C@H]3C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O3)[C@@H]2O)c1 ZINC000195467515 KG Annotated Mild COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/OCC[C@H]3C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O3)[C@@H]2O)c1 ZINC000195467520 KG Annotated Mild COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N\OCC[C@H]3C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O3)[C@@H]2O)c1 ZINC000195467526 KG Annotated Mild COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N/OCC[C@H]3C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O3)[C@@H]2O)c1 ZINC000195467529 KG Annotated Mild COC(=O)CNC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/C(=O)NCC(=O)OC)O[Si](C)(C)C(C)(C)C ZINC000195470947 KG Annotated Reactive CC(=O)O[C@H]1CO[C@H](n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195473301 KG Annotated Anodyne CC(=O)NC[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](NC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000195475118 KG Annotated Anodyne CC(=O)NC[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](NC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000195475124 KG Annotated Anodyne CC(=O)NC[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](NC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000195475128 KG Annotated Anodyne CC(=O)NC[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](NC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000195475132 KG Annotated Anodyne COC1(OC)C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@@H]2S(=O)(=O)c1ccccc1 ZINC000195478235 KG Annotated Anodyne COC1(OC)C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@H]2S(=O)(=O)c1ccccc1 ZINC000195478240 KG Annotated Anodyne COC1(OC)C[C@@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@H]2S(=O)(=O)c1ccccc1 ZINC000195478245 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@](O)(Oc2cc(OC(C)=O)c3c(c2[C@H]2C(=O)c4c(OC(C)=O)cc(OC(C)=O)cc4O[C@@H]2c2ccc(OC(C)=O)cc2)O[C@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000195481261 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@](O)(Oc2cc(OC(C)=O)c3c(c2[C@@H]2C(=O)c4c(OC(C)=O)cc(OC(C)=O)cc4O[C@@H]2c2ccc(OC(C)=O)cc2)O[C@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000195481266 KG Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000195482145 KG Annotated Anodyne COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000195482150 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000195486223 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C/C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O ZINC000195491850 KG Annotated Anodyne C[C@@H]1O[C@H](C[C@@H]2C=CCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](NC(=O)C(F)(F)F)[C@@H]1O ZINC000195499691 KG Annotated Clean C[C@H]1O[C@H](C[C@@H]2C=CCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](NC(=O)C(F)(F)F)[C@@H]1O ZINC000195499694 KG Annotated Clean CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@@]2(O)[C@@H](OC)CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 ZINC000195502268 KG Annotated Anodyne CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@]2(O)[C@@H](OC)CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 ZINC000195502270 KG Annotated Anodyne COc1cc([C@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@H]2C)OCO4)cc(OC)c1O ZINC000195503738 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195505538 KG Annotated Mild CC(=O)OC[C@H]1O[C@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195505540 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195508720 KG Annotated Mild CC(=O)OC[C@H]1O[C@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195508723 KG Annotated Mild CO[C@@H]1O[C@H](COC(=O)NCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000195513939 KG Annotated Mild CO[C@H]1O[C@H](COC(=O)NCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000195513941 KG Annotated Mild COC(=O)[C@@]12O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@@H]1Oc1nc(=O)ccn12 ZINC000195516536 KG Annotated Reactive COC(=O)[C@]12O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@@H]1Oc1nc(=O)ccn12 ZINC000195516538 KG Annotated Reactive COC(=O)[C@@]12O[C@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@@H]1Oc1nc(=O)ccn12 ZINC000195516540 KG Annotated Reactive COC(=O)[C@]12O[C@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@@H]1Oc1nc(=O)ccn12 ZINC000195516542 KG Annotated Reactive O=c1ccn([C@@H]2O[C@H](CO[C@@H]3CCCCO3)[C@@H](O[C@@H]3CCCCO3)[C@@H]2O[C@@H]2CCCCO2)c(=O)n1-c1ccccc1 ZINC000195516908 KG Annotated Anodyne O=c1ccn([C@H]2O[C@H](CO[C@@H]3CCCCO3)[C@@H](O[C@@H]3CCCCO3)[C@@H]2O[C@@H]2CCCCO2)c(=O)n1-c1ccccc1 ZINC000195516910 KG Annotated Anodyne COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@@H](N3)[C@@H]21)OCO4 ZINC000195525436 KG Annotated Clean COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H](N3)[C@@H]21)OCO4 ZINC000195525437 KG Annotated Clean COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H](N3)[C@H]21)OCO4 ZINC000195525438 KG Annotated Clean Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C#N)(OS(C)(=O)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O ZINC000195758724 KG Annotated Reactive CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccnn2)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N ZINC000195759231 KG Annotated Reactive COC(=O)c1nnn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1C(=O)OC ZINC000195759233 KG Annotated Reactive COC(=O)c1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3NC(C)=O)[C@H]2O[Si](C)(C)C(C)(C)C)nn1 ZINC000195759251 KG Annotated Reactive CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@]13OS(=O)(=O)C=C3Nc1cc(=O)[nH]c(=O)n12 ZINC000195761462 KG Annotated Reactive COCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000195764152 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCN(C)C)c1=O ZINC000195764164 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O ZINC000195769818 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)c(=O)n(CC(=O)O)c1=O ZINC000195769819 KG Annotated Reactive Cc1cc(-c2ccc(N/N=C3/C(=O)c4c(N)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)c(C)c2)ccc1N/N=C1/C(=O)c2c(N)cc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O ZINC000195802849 KG Annotated Mild COC(=O)/C=C/C1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)[nH]c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C ZINC000195813372 KG Annotated Reactive COC(=O)/C=C/C1=C(N)[C@@]2(OS1(=O)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C ZINC000195813378 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C/C=C/CO)c1=O ZINC000195813547 KG Annotated Reactive C=C1[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C/C)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000195820961 KG Annotated Mild CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSC(=N2)[C@H](CCSC)NC(=O)c2csc1n2 ZINC000195826030 KG Annotated Anodyne COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@@](O)([C@@H]2O)[C@@H](c2ccccc2)[C@@H]3C(=O)N2CCC[C@H]2NC(=O)C(C)C)OCO5)cc1 ZINC000195841192 KG Annotated Anodyne COc1cc(C(=O)OC[C@@H]2Cc3cc(OC)c(O)c(OC)c3[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O ZINC000195851842 KG Annotated Anodyne O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1([C@@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3cccc(F)c34)c3ccccc3N[C@H]21 ZINC000195858243 KG Annotated Anodyne CN[C@@]1(C)C[C@H](c2ccc3c(c2O)C(=O)c2c(cc(O)c4c(=O)cc([C@]5(C)O[C@@H]5C)oc24)C3=O)O[C@@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1 ZINC000195868467 KG Annotated Clean C[C@@H](SCCO)c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H]2SCCO ZINC000195868828 KG Annotated Clean C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3cccnc3)[C@@H]2[C@H]1OC(C)=O ZINC000195882463 KG Annotated Mild C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]1OC(=O)C(C)C ZINC000195904095 KG Annotated Mild C[C@@H](SCCO)c1c(O)cc2c(c1O)[C@H](SCCO)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1cc(O)c(O)c(O)c1)O2 ZINC000195905052 KG Annotated Clean CC[C@H](C)[C@H](O)C(=O)O[C@H](C)[C@@H](NC(=O)c1cccc(NC=O)c1O)C(=O)O[C@H](C(=O)O[C@@H]1[C@H](Cc2ccccc2)OC(=O)C1(C)C)C(C)C ZINC000195913187 KG Annotated Anodyne COc1cc(OC)c2c(c1)O[C@](C(=O)O)(c1ccc(O)cc1)[C@H](c1ccccc1)[C@@H](C(=O)NCCCCNC(=O)/C(C)=C/CO)C2=O ZINC000195931747 KG Annotated Anodyne COc1ccc([C@]23Oc4cc5c(c(OC)c4[C@](O)([C@@H](C(=O)N4CCC[C@H]4NC(=O)C(C)C)[C@@H]2c2ccccc2)[C@H]3O)OCO5)cc1 ZINC000195977702 KG Annotated Anodyne C[n+]1ccc(/C2=C3\C=CC(=N3)/C(c3cc[n+](C)cc3)=c3/cc/c([nH]3)=C(\c3cc[n+](C)cc3)c3ccc([nH]3)[C@@H](c3cc[n+](C)cc3)[C@H]3C=CC2=N3)cc1 ZINC000196066503 KG Annotated Clean C[n+]1ccc(/C2=C3\C=CC(=N3)/C(c3cc[n+](C)cc3)=c3/cc/c([nH]3)=C(\c3cc[n+](C)cc3)c3ccc([nH]3)[C@H](c3cc[n+](C)cc3)[C@H]3C=CC2=N3)cc1 ZINC000196066514 KG Annotated Clean C[n+]1ccc(/C2=C3\C=CC(=N3)/C(c3cc[n+](C)cc3)=c3/cc/c([nH]3)=C(\c3cc[n+](C)cc3)c3ccc([nH]3)[C@@H](c3cc[n+](C)cc3)[C@@H]3C=CC2=N3)cc1 ZINC000196066532 KG Annotated Clean C[n+]1ccc(/C2=C3\C=CC(=N3)/C(c3cc[n+](C)cc3)=c3/cc/c([nH]3)=C(\c3cc[n+](C)cc3)c3ccc([nH]3)[C@H](c3cc[n+](C)cc3)[C@@H]3C=CC2=N3)cc1 ZINC000196066548 KG Annotated Clean CC(=O)c1c(C)c(C(=O)[C@H]2COc3cc(O)c(O)c(C(=O)O)c3C2=O)cc2c(=O)c3c(C(=O)O)cc(O)cc3oc12 ZINC000196068592 KG Annotated Clean CC(=O)c1c(C)c(C(=O)[C@H]2COc3cc(O)c(O)cc3C2=O)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12 ZINC000196068620 KG Annotated Clean C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@@H](C)[C@@H](O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000196095298 KG Annotated Mild Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000196101889 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H]2CCCN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000196126445 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H](N)C(C)C)c1=O ZINC000196126578 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)C(C)C)c1=O ZINC000196126800 KG Annotated Reactive COCCOC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)N ZINC000196235624 KG Annotated Anodyne in-vitro COCCOC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@@H](C)N ZINC000196235633 KG Annotated Anodyne in-vitro COCCOC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@@H](C)OC[C@H](C)N ZINC000196235641 KG Annotated Anodyne in-vitro COCCOC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@@H](C)OC[C@@H](C)N ZINC000196235649 KG Annotated Anodyne in-vitro C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1 ZINC000196262755 KG Annotated Mild COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000196533378 KG Annotated Anodyne C=C1CC[C@@H](OC(=O)CC)[C@@]2(C)CC[C@H](OC(=O)C(C)C)[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000196537095 KG Annotated Reactive CO[C@H]1C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C=C4[C@](C)(CC5=CC(=O)OC5)C[C@@H](OC(C)=O)[C@H]([C@@]2(C)[C@@H]1O)[C@]43C ZINC000197208029 KG Annotated Anodyne C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000197290872 KG Annotated Anodyne CCC(=O)C[C@H]1CN(C=O)CCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C=O)[C@H]2[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C1 ZINC000197294044 KG Annotated Anodyne CC(=O)O[C@@H]1[C@H](O[C@@H]2CO[C@@H](OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)OC[C@@H](O)[C@@H]1O ZINC000197298007 KG Annotated Anodyne COc1c2c(cc(O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c1-c1ccc(O)c3c(OC)cc(C)cc13)C[C@@H](C)N=C2C ZINC000197304988 KG Annotated Anodyne C=C[C@@](C)(O)[C@@H](C[C@@H]1[C@@]2(C)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)[C@@H]2[C@H](OC(C)=O)C[C@@]1(C)OC(C)=O)OC(C)=O ZINC000197455236 KG Annotated Mild CS[C@@]1(CO)C(=O)N2[C@H]3N(c4ccc5oc6cc(=O)c(N)c(C(=O)O)c-6nc5c4C(=O)O)c4ccccc4[C@@]3(c3c[nH]c4ccccc34)[C@H](O)[C@]2(SC)C(=O)N1C ZINC000197923525 KG Annotated Bother COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)cc5oc6c(O)cc(-c7c(O)c([C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)c(O)c8c(=O)c9cc(O)c(O)cc9oc78)c(O)c6c(=O)c5c4O)cc(O)c3oc2c1 ZINC000197997600 KG Annotated Clean O=C1O[C@@H]2[C@H](O)CO[C@]23O[C@@H](c2ccc(O)cc2)[C@H](c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)[C@@]13O ZINC000198020798 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@](O)(Oc2cc(OC(C)=O)c3c(c2[C@@H]2C(=O)c4c(OC(C)=O)cc(OC(C)=O)cc4O[C@H]2c2ccc(OC(C)=O)cc2)O[C@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000198348469 KG Annotated Anodyne C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3C(C)C)[C@](C)(OC(=O)CCC)CC[C@@H]1O ZINC000198421122 KG Annotated Mild C=CC(C)(C)n1cc([C@@H](O)[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](OC)c3ccccc3)NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C2=O)c2ccccc21 ZINC000198477412 KG Annotated Mild CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000198866687 KG Annotated Anodyne CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000198886453 KG Annotated Anodyne COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C/C=O)cc4[C@@H]3CO)cc2OC)ccc1O ZINC000198910073 KG Annotated Reactive CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3cccc(B(O)O)c3)S(C)(=O)=O)c(C3CC3)cc12 ZINC000199042346 KG Annotated Reactive CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)cc3)S(C)(=O)=O)c(C3CC3)cc12 ZINC000199042372 KG Annotated Reactive CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)c(OC)c3)S(C)(=O)=O)c(C3CC3)cc12 ZINC000199042419 KG Annotated Reactive CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)c(C)c3)S(C)(=O)=O)c(C3CC3)cc12 ZINC000199042443 KG Annotated Reactive CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000199131189 KG Annotated Anodyne CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCC1=CCCCC1 ZINC000199201188 KG Annotated Anodyne CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCC1=CCCCC1 ZINC000199201203 KG Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2Cc2ccccc2)C(=O)C(=O)N1CCc1ccccc1 ZINC000199203267 KG Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2 ZINC000199205396 KG Annotated Anodyne CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2 ZINC000199205751 KG Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000199209001 KG Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCc2ccccc2)C(=O)C(=O)N1CCc1ccccc1 ZINC000199209078 KG Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000199209126 KG Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000199209237 KG Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCc2ccc(O)cc2)C(=O)C(=O)N1CCC1CCCCC1 ZINC000199209368 KG Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CC3CCCCC3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000199209440 KG Annotated Anodyne CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](CC(C)C)N1C[C@H](Cc2ccc(O)cc2)N(CCc2ccccc2)C(=O)C1=O ZINC000199210700 KG Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000199225950 KG Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CCc2ccccc2)C(=O)C(=O)N1CCc1ccccc1 ZINC000199225965 KG Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000199226032 KG Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CC3CCCCC3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000199226045 KG Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000199226155 KG Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1CCc1ccc(O)cc1 ZINC000199226201 KG Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000199226262 KG Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(Cc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000199226288 KG Annotated Anodyne CC(C)C[C@@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCC2CCCCC2)C(=O)C(=O)N1CCc1ccc(O)cc1 ZINC000199226381 KG Annotated Anodyne O=C1NC[C@@H](CCCCN2CCN(CCC3CCCCC3)C(=O)C2=O)N(CCC2CCCCC2)C1=O ZINC000199226465 KG Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000199226489 KG Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000199226534 KG Annotated Anodyne COC(=O)[C@@]12C[C@@H](CC(=O)N3CCOCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=CCC(C)(C)C2 ZINC000199241035 KG Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2 ZINC000199244564 KG Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2 ZINC000199244769 KG Annotated Anodyne O=C1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2CN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3)[C@H]12 ZINC000199356324 KG Annotated Anodyne CCOC1=C2[C@@H](CN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2cccs2)n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000199356467 KG Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCc2ccco2)C(=O)N1CCCN1CCCC1=O ZINC000199364492 KG Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCc2ccco2)C(=O)N1CCCN1CCCC1=O ZINC000199364515 KG Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCC1=CCCCC1 ZINC000199364780 KG Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCC1=CCCCC1 ZINC000199364804 KG Annotated Anodyne C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN(CC)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000199391685 KG Annotated Mild CCCCS(=O)(=O)N1C2=NC(C(=O)OCC)=C(C(=O)OCC)[C@@H]3N(Cc4ccc(C#N)cc4)c4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000199421636 KG Annotated Mild CCCCS(=O)(=O)N1C2=NC(C(=O)OCC)=C(C(=O)OCC)[C@H]3N(Cc4ccc(C#N)cc4)c4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000199421649 KG Annotated Mild CCOC(=O)C1=C(C(=O)OCC)[C@H]2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1 ZINC000199421933 KG Annotated Mild CCOC(=O)C1=C(C(=O)OCC)[C@@H]2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1 ZINC000199421951 KG Annotated Mild CCOC(=O)C1=C(C(=O)OCC)[C@H]2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C#N)cc2)C3=N1 ZINC000199421981 KG Annotated Mild CCOC(=O)C1=C(C(=O)OCC)[C@@H]2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C#N)cc2)C3=N1 ZINC000199421999 KG Annotated Mild CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3[C@@H]3COC(=O)C3)[C@]12C ZINC000199553566 KG Annotated Mild C#CCN(Cc1ccco1)C(=O)c1nnc2c3cc(OC)ccc3n(S(=O)(=O)c3ccc(OC)cc3)c2n1 ZINC000199731061 KG Annotated Mild CCOC(=O)CNC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5ccccc5)cccc4c3CCN2C(=O)[C@H]1[C@H](C)O ZINC000199738358 KG Annotated Anodyne COCCNC(=S)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5ccccc5)cccc4c3CCN2C(=O)[C@H]1[C@H](C)O ZINC000199738457 KG Annotated Anodyne CCNC(=O)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5ccc6c(c5)OCO6)cccc4c3CCN2C(=O)[C@H]1[C@H](C)O ZINC000199739176 KG Annotated Anodyne COCCNC(=S)N(C)[C@H]1C[C@H]2c3[nH]c4c(-c5ccc6c(c5)OCO6)cccc4c3CCN2C(=O)[C@H]1[C@H](C)O ZINC000199739271 KG Annotated Anodyne COCCNC(=S)N(C)[C@H]1C[C@H]2c3[nH]c4cccc(-c5ccccc5)c4c3CCN2C(=O)[C@H]1[C@H](C)O ZINC000199739786 KG Annotated Anodyne CC1=C[C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@@H]1[C@@H]1O[C@@]3(C(=O)N(C)c4ccccc43)C3=C(CCCC3=O)N21 ZINC000199741874 KG Annotated Mild COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(Cc2ccccc2)C1=O ZINC000199742274 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000199742435 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000199742718 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000199742837 KG Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]2C)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000199743022 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000199743429 KG Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]3C)N(Cc3ccc4c(c3)OCO4)C2=O)CC1 ZINC000199743584 KG Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000199744978 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000199745170 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000199745461 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000199747721 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000199747857 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000199748142 KG Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]2C)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000199748623 KG Annotated Mild COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000199748855 KG Annotated Anodyne CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1 ZINC000002049688 KG Annotated Anodyne CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1 ZINC000002049690 KG Annotated Anodyne COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Br)c3)oc12 ZINC000002406316 KG Annotated Anodyne COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NC[C@H](O)CO)cc1OCc1ccccc1 ZINC000002484494 KG Annotated Bother COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NC[C@@H](O)CO)cc1OCc1ccccc1 ZINC000002484496 KG Annotated Bother O=C1Nc2cccc(Cl)c2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@H]2CC=CCC2)[C@H]1Cc1ccc(O)cc1 ZINC000002486101 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000002486151 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]([C@@H]1CC=CCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000002486191 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000002486364 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000002486489 KG Annotated Anodyne COCCCN(C(C)=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000002491748 KG Annotated Anodyne COCCCN(C(C)=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000002491749 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCCN1CCCC1=O)c1cc(C(=O)NCc3ccccc3)ccc1O2 ZINC000002491831 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCCN1CCCC1=O)c1cc(C(=O)NCc3ccccc3)ccc1O2 ZINC000002491833 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCCN1CCCC1=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000002491837 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCCN1CCCC1=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000002491839 KG Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000002492708 KG Annotated Anodyne COCCCN(C(=O)NCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000002492709 KG Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000002492723 KG Annotated Anodyne COCCCN(C(=O)CCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000002492724 KG Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000002492732 KG Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000002492733 KG Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1 ZINC000020106837 KG Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1 ZINC000020106839 KG Annotated Anodyne CCC[C@@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000020150740 KG Annotated Anodyne CCC[C@@]1(C(=O)OCC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000020150744 KG Annotated Clean COC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 ZINC000020150822 KG Annotated Anodyne COC(=O)[C@@]1(CCSC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 ZINC000020150824 KG Annotated Anodyne COc1c2c(c(C)c3c1[C@@H](OC(C)=O)[C@H]1[C@](C)(C[C@@H](O)[C@]45O[C@](OC)(CC[C@]14C)OC5(C)C)O3)COC2=O ZINC000200206125 KG Annotated Anodyne CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C[C@@H]3COB(O)C3)S(C)(=O)=O)c(C3CC3)cc12 ZINC000200601338 KG Annotated Anodyne CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C[C@H]3COB(O)C3)S(C)(=O)=O)c(C3CC3)cc12 ZINC000200601370 KG Annotated Anodyne COc1cc(C(=O)C2=C(C(=O)NCCc3ccc(O)cc3)[C@@](O)(c3ccc(O)c(OC)c3)N(CCc3ccc(O)cc3)C2=O)ccc1O ZINC000200695165 KG Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CCOC3=O)C[C@H]3O[C@]132 ZINC000200786522 KG Annotated Mild CO[C@H]1CN(c2nc(-c3nc(C)no3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl ZINC000201039346 KG Annotated Anodyne Cc1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)c(=O)n(-c2ccccc2)n1C ZINC000201439742 KG Annotated Anodyne Cc1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)c(=O)n(-c2ccccc2)n1C ZINC000201439772 KG Annotated Anodyne CCOC(=O)c1csc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)n1 ZINC000201440486 KG Annotated Anodyne CCOC(=O)c1csc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)n1 ZINC000201440523 KG Annotated Anodyne CCOC(=O)Cc1nc(N2CCN(Cc3cccc4c3OCO4)CC2)c2c(C)c(C(=O)OCC)sc2n1 ZINC000201463696 KG Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000201477770 KG Annotated Mild CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)N1CCCC1 ZINC000201479739 KG Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]3C)N(Cc3ccco3)C2=O)CC1 ZINC000201484325 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000201485381 KG Annotated Anodyne C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2[C@@H](O)C(=O)OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000201559443 KG Annotated Mild CCNc1nc2ccc(OC)cc2cc1Cc1c(=O)[nH]c(CNS(C)(=O)=O)c2cc(OC)c(OC)cc12 ZINC000201602591 KG Annotated Anodyne CC(=O)c1c(C)c(-c2cc(=O)c3c(C(=O)O)c(O)c(O)cc3o2)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12 ZINC000201754579 KG Annotated Clean CC(=O)c1c(C)c(C(=O)[C@H]2COc3cc(O)c(O)c(C(=O)O)c3C2=O)cc2c(=O)c3cc(O)c(O)cc3oc12 ZINC000201754737 KG Annotated Clean C[C@@H]1O[C@H](C)CN2c3c(nc4c(-c5sc(Cl)nc5Cl)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000202887600 KG Annotated Anodyne [C-]#[N+]c1ccc(-c2noc3c(Cl)c4c(nc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)cc1F ZINC000202894711 KG Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000203449459 KG Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000203455886 KG Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(Cc1ccc(OC)cc1)C(=O)[C@@H]2CC(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000203456079 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000203457041 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000203457076 KG Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C3CCCC3)O[C@@H]2C)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000203457800 KG Annotated Mild COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000203457861 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000203458129 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000203458138 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)(C)C)O[C@@H]2C ZINC000203458255 KG Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000203458958 KG Annotated Mild COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459016 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459100 KG Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000203459491 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459610 KG Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(Cc2ccco2)C1=O ZINC000203459676 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459739 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccco3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 ZINC000203459783 KG Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]3C3CC3)N(Cc3ccco3)C2=O)CC1 ZINC000203459819 KG Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(Cc2ccco2)C1=O ZINC000203460164 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccco3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460265 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(Cc3ccco3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460299 KG Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](COCc4ccccc4)O[C@@H]3C)N(Cc3ccco3)C2=O)CC1 ZINC000203460307 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203460583 KG Annotated Anodyne C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(Cc2ccccc2)C1=O ZINC000203460840 KG Annotated Mild COC(=O)[C@]12C[C@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccccc3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C ZINC000203461333 KG Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C3CCCC3)O[C@@H]2C)N(Cc2ccco2)C1=O ZINC000203461859 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccco3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000203461960 KG Annotated Anodyne COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(Cc3ccco3)C1=C[C@H](C1CCCC1)O[C@@H]2C ZINC000203461977 KG Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](C4CCCC4)O[C@@H]3C)N(Cc3ccco3)C2=O)CC1 ZINC000203461983 KG Annotated Anodyne CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000203464990 KG Annotated Anodyne CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(Cc1ccc(OC)cc1)C(=O)[C@H]2CC(=O)N1CCSCC1 ZINC000203464996 KG Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C(=O)N(Cc3ccc(OC)cc3)C3=CCN(C(=O)OC(C)(C)C)C[C@]32C(=O)OCC)CC1 ZINC000203465062 KG Annotated Anodyne C[C@H](O)[C@@H]1CN2CCc3ccc(N4CCOCC4)cc3[C@@H]2C[C@@H]1N(C)C(=S)NCCc1ccccc1 ZINC000203467201 KG Annotated Anodyne CCOC(=O)CC[C@@]1(C(=O)OCC)C[C@@H](CC(=O)NCc2ccc(OC)c(OC)c2)C(=O)N2CCCC=C21 ZINC000203469112 KG Annotated Anodyne CCOC(=O)CC[C@@]1(C(=O)OCC)C[C@@H](CC(=O)NCCc2ccccc2OC)C(=O)N2CCCC=C21 ZINC000203469133 KG Annotated Anodyne COc1ccc(S[C@]2(C(=O)N3CCOCC3)CC(=O)N(C(=O)C3CC3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000203469922 KG Annotated Anodyne COc1ccc(S[C@]2(C(=O)N3CCN(C(C)=O)CC3)CC(=O)N(C(=O)C3CC3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000203470764 KG Annotated Anodyne CCOC(=O)N1C(=O)C[C@](Sc2ccc(OC)cc2)(C(=O)N2CCN(C(C)=O)CC2)[C@H]1c1ccc(OC)cc1 ZINC000203470773 KG Annotated Anodyne COC(=O)[C@H]1C[C@@]2(C)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]2N1C(=O)CNC1CCCCC1 ZINC000203471103 KG Annotated Anodyne NC1=[N+](Cc2ccccc2)[C@H](Cc2ccccc2)[C@@H]2C(=C3CCCC[C@@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)N1 ZINC000203471343 KG Annotated Anodyne NC1=[N+](Cc2ccccc2)[C@H](Cc2ccccc2)[C@H]2C(=C3CCCC[C@@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)N1 ZINC000203471354 KG Annotated Anodyne O=C(NC1=N[C@]2(C=C3CCCC[C@@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)CN1CC1CC1)c1ccccc1 ZINC000203471647 KG Annotated Anodyne O=C(NC1=N[C@@]2(C=C3CCCC[C@@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)CN1CC1CC1)c1ccccc1 ZINC000203471652 KG Annotated Anodyne O=C(NC1=N[C@]2(C=C3CCCC[C@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)CN1CC1CC1)c1ccccc1 ZINC000203471656 KG Annotated Anodyne O=C(NC1=N[C@@]2(C=C3CCCC[C@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)CN1CC1CC1)c1ccccc1 ZINC000203471660 KG Annotated Anodyne CCOC(=O)C1(C(=O)OCC)Cc2c([nH]c3ccccc23)[C@]2(N1)C(=O)N(C)c1ccc(Br)cc12 ZINC000203473197 KG Annotated Anodyne COCCN(C[C@@H]1[C@H](c2ccccc2)[C@H](CO)N1c1nc(C)c(C)s1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000203473723 KG Annotated Bother CCc1csc(N2[C@H](CN(CCOC)S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@H](c3ccccc3)[C@@H]2CO)n1 ZINC000203473750 KG Annotated Bother CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)C[C@@H]4CC[C@H](C5)N4)cn3)nc2n1[C@H]1CCCOC1 ZINC000203620575 KG Annotated Anodyne Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)N(CCCS(N)(=O)=O)Cc2ccc(Cl)cc2)c1 ZINC000204897611 KG Annotated Anodyne Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCCN(CCO)CC6)cc5c4)n3c2)cn1 ZINC000204946513 KG Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000020781734 KG Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 ZINC000020781750 KG Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 ZINC000020781757 KG Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 ZINC000020781765 KG Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)O[C@@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N12 ZINC000205145659 KG Annotated Mild COC(=O)[C@@]12C=C(OC)[C@@](Cl)(C(=O)[C@]13OC(=O)c1c(O)cc(C)cc1O3)[C@](C)(C=C=C1C[C@H](O)[C@@H]3O[C@]3(CC=C(C)C)[C@@H]1O)C2 ZINC000205170500 KG Annotated Anodyne CS(=O)(=O)Nc1cccc(NC(=O)C2=COC3=NC(=O)N(Cc4ccccc4C(F)(F)F)CCN23)c1 ZINC000205209537 KG Annotated Anodyne COc1ccc(-n2cc(CN3C(=O)[C@@](O)(c4ccc(N(C)C)cc4OC)c4cc(F)ccc43)nn2)cc1 ZINC000205213642 KG Annotated Anodyne CS(=O)(=O)Nc1cccc(NC(=O)C2=CN3CCN(Cc4ccccc4C(F)(F)F)C(=O)N=C3O2)c1 ZINC000205219506 KG Annotated Anodyne CS(=O)(=O)c1ccc(CN2CCN3C(C(=O)Nc4cccc(OC(F)(F)F)c4)=COC3=NC2=O)cc1 ZINC000205234775 KG Annotated Anodyne CC(C)CC(=O)O[C@@H]1OC=C(COC(=O)CC(C)(C)O)C2=C[C@H](OC(=O)CC(C)C)[C@](O)(CCl)[C@H]21 ZINC000205240456 KG Annotated Reactive C=C1[C@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000205326612 KG Annotated Mild CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Br)ccc21 ZINC000205349382 KG Annotated Anodyne in-vitro NCCOc1cc(NC(=O)c2cc(OCc3cn(CCC(=O)O)nn3)cc(C(=O)Nc3cc(OCCN)c4ccccc4n3)n2)nc2ccccc12 ZINC000205357235 KG Annotated Anodyne Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)O[C@@H]2c1c(O)cc2c(c1O)C(=O)c1c(O)cc(CO)cc1C2=O ZINC000205378351 KG Annotated Clean CO[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@H]1C(C)=C[C@@H](OC(C)=O)[C@H](C(C)(C)OC(C)=O)[C@H]12 ZINC000205380598 KG Annotated Anodyne CCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(Cl)c(CN3CCNCC3)c(C(F)(F)F)cc2c1=O ZINC000205401182 KG Annotated Anodyne Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)N(CCNS(C)(=O)=O)Cc2ccc(Cl)cc2)c1 ZINC000205405334 KG Annotated Anodyne Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)N(CCNS(C)(=O)=O)Cc2ccc(Cl)cc2)c1 ZINC000205405345 KG Annotated Anodyne Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)N(CCCS(N)(=O)=O)Cc2ccc(Cl)cc2)c1 ZINC000205421709 KG Annotated Anodyne C[C@H]1CN(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)C[C@@H](C)O1 ZINC000205466979 KG Annotated Anodyne CCCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1C[C@H](C)O[C@H](C)C1)CC2(C)C ZINC000205467027 KG Annotated Anodyne Cc1c([C@@H](O)CNC2([C@@H]3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)C3)CCC2)ccc2c1COC2=O ZINC000205634580 KG Annotated Anodyne Cc1c([C@@H](O)CNC2([C@H]3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)C3)CCC2)ccc2c1COC2=O ZINC000205634595 KG Annotated Anodyne CCOC(=O)CC[C@H](NC(=O)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)cc3)C(=O)[C@@H]21)C(=O)OCC ZINC000205705485 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](Cc3ccccc3)CO2)cc1 ZINC000205715515 KG Annotated Anodyne CC1(C)C=C2[C@@H](N(CC3CC3)C(=N)N2C(=O)OCc2ccccc2)n2c(=O)n(-c3ccccc3)c(=O)n21 ZINC000205716124 KG Annotated Anodyne CC1(C)C=C2[C@H](N(CC3CC3)C(=N)N2C(=O)OCc2ccccc2)n2c(=O)n(-c3ccccc3)c(=O)n21 ZINC000205716150 KG Annotated Anodyne CN1CC(=O)N2[C@@H](C[C@]3(c4c[nH]c5ccccc45)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@H]23)C1=O ZINC000205718419 KG Annotated Anodyne COc1ccc2c(c1)N/C(=C1/N=c3ccccc3=C1CCN1C(=O)c3ccccc3C1=O)[C@]2(O)CCN1C(=O)c2ccccc2C1=O ZINC000205718577 KG Annotated Anodyne CC(C)Oc1cc2[nH]ncc2cc1Nc1ncnc2[nH]c3c(c12)C[C@@H](C(=O)NCCCS(C)(=O)=O)CC3 ZINC000205722774 KG Annotated Anodyne CC(C)Oc1cc2[nH]ncc2cc1Nc1ncnc2[nH]c3c(c12)C[C@H](C(=O)NCCCS(C)(=O)=O)CC3 ZINC000205722791 KG Annotated Anodyne CCC[C@@H]1O[C@@H](CC(=O)O)C[C@@]2(S[C@]34C[C@@H](CC(=O)O)O[C@H](CCC)[C@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@]12O ZINC000205733964 KG Annotated Clean CC(C)=CCc1cc(C(=O)OC[C@H]2CCN3CCC[C@@H]23)cc(CC=C(C)C)c1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O ZINC000205746450 KG Annotated Anodyne CC(C)=CCc1cc(C(=O)OC[C@@H]2CCN3CCC[C@@H]23)cc(CC=C(C)C)c1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O ZINC000205746493 KG Annotated Anodyne C=C1C[C@H]2O[C@H]([C@@H]3[C@@H]([C@@H](C)CO)CC=C(C)[C@H]23)[C@](C)(O)[C@@H](OC(=O)[C@H](CC)OC(=O)CCC)C[C@@H]1O ZINC000205846812 KG Annotated Mild C=C1C[C@@]2(O)O[C@H]([C@@H]3[C@@H]([C@@H](C)CO)CCC(=C)[C@@H]32)[C@](C)(OC(=O)[C@H](CC)OC(=O)CCC)CC[C@@H]1O ZINC000205846885 KG Annotated Mild COc1ccc(CCN[C@](C)(CCCCC(=O)O)c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC ZINC000205857554 KG Annotated Anodyne COc1ccc(CCN[C@@](C)(CCCCC(=O)O)c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC ZINC000205857569 KG Annotated Anodyne COc1cc(OC)c2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 ZINC000206101066 KG Annotated Anodyne NC(=O)CC[C@@H](C(=O)O)N(CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1 ZINC000206179007 KG Annotated Anodyne investigational COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N/C1=N/CC(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 ZINC000206900186 KG Annotated Anodyne CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)COC(=O)CC(C)C ZINC000206946796 KG Annotated Anodyne O[C@H]1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NC[C@H](O)CN7)cc6o5)cn4)[nH]c3c2)NC1 ZINC000206952560 KG Annotated Anodyne Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)O[C@@H]2/C=C1\NC(=O)[C@@H](C[C@@]2(O)c3ccccc3N3C(=O)C4(CC4)N[C@@H]32)n2c1nc1ccccc1c2=O ZINC000207013583 KG Annotated Anodyne C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1ccnn1 ZINC000207149467 KG Annotated Anodyne COC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1N ZINC000207197987 KG Annotated Anodyne O=C(Cc1cccnc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3cccnc3)s2)s1 ZINC000207204435 KG Annotated Anodyne CC(=O)N(C)[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1N ZINC000207242293 KG Annotated Anodyne C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1cncn1 ZINC000207270825 KG Annotated Anodyne CC(C)[C@H](N)C(=O)N/C(=C/c1cc(O)c(O)c(O)c1)C(=O)N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)N/C=C/c1ccc(O)c(O)c1 ZINC000208875350 KG Annotated Clean C#CCO[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000209370693 KG Annotated Mild CNC(=O)N(C)C(=O)O[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000209375217 KG Annotated Anodyne CO[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000209379170 KG Annotated Anodyne COc1cc(OC)c2c(=O)c(OCC(=O)N/N=C/c3ccccn3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 ZINC000209564860 KG Annotated Reactive O=C(Nc1csc(-c2nncn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2CCOCC2)cn1 ZINC000209566708 KG Annotated Anodyne CC1(O)CN(c2cnc(C(=O)Nc3csc(-c4nncn4C4CC4)n3)cc2-n2cnc(C3CC3)c2)C1 ZINC000209574364 KG Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(CCNS(=O)(=O)O)cc1Br)=NO2 ZINC000210384624 KG Annotated Anodyne CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O ZINC000210447263 KG Annotated Anodyne COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)cc2OC)ccc1O ZINC000210763976 KG Annotated Anodyne Nc1nc(-c2nc(N)[nH]c2/C=C/CNC(=O)c2cc(Br)c[nH]2)c(/C=C/CNC(=O)c2cc(Br)c[nH]2)[nH]1 ZINC000210995117 KG Annotated Anodyne CC[C@]1(O)[C@@](O)(COC(=O)c2c(C)cccc2O)[C@@H](Nc2cccc(C(C)=O)c2)[C@H](NC(=O)OCc2ccccc2)[C@@]1(NC(=O)N(C)C)[C@H](C)O ZINC000211059206 KG Annotated Anodyne CN(C)C(=O)Cc1ccc2nc(NC(=O)c3cccc(Cn4nc(-c5cccnc5)ccc4=O)c3)[nH]c2c1 ZINC000212400575 KG Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)C/C(=C1\C[C@]3(C=C(Br)C(OC)=C(Br)[C@H]3O)ON1)NO2 ZINC000214463422 KG Annotated Anodyne COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl ZINC000215332403 KG Annotated Anodyne in-vitro CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CNC[C@H]5C4=O)cn3)nc2n1C1CCCCCC1 ZINC000215386734 KG Annotated Anodyne CC(=O)N1[C@H]2CC[C@H]1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2 ZINC000215443955 KG Annotated Anodyne Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(Cn4c(C)nc5ccccc54)n2CCO3)no1 ZINC000215754870 KG Annotated Mild COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1ccc(CCN)cc1Br)[C@H]2O ZINC000216677241 KG Annotated Anodyne COc1cc(CN(C[C@@H]2C[C@@H]2C(=O)O)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O ZINC000217407004 KG Annotated Anodyne COc1cc(CN(C[C@@H]2C[C@@H]2C(=O)O)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O ZINC000217407103 KG Annotated Anodyne C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(-c5ccc(C(=O)N6CCN(S(C)(=O)=O)CC6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217541427 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN(CCCN(C)C)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217542020 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN(C)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217542263 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N(C)CCCO)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217543621 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(NC[C@H](O)CO)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000217546872 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(NC[C@H](O)CO)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217546974 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCC(C(=O)N(C)CCN(C)C)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217549875 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CC(O)C6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217550615 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCC(O)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217550732 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NCCCC(=O)OC)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217551641 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN(CCOC)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217553382 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCOCC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217554855 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCCN(C)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217556744 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NN5CCN(c6ccccn6)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217557554 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CC[C@H]6CN(C)C[C@@H]65)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217558351 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CC[C@@H]6CN(C)C[C@@H]65)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217558443 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N(C)CC5(CO)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217558563 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N(C)C)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217558689 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN(C6CCN(C)CC6)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217559019 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NCCC(=O)OCC)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217559130 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NCCCN5CCOCC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217559793 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN(CC6CCNCC6)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217560045 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N(C)CCN5CCOCC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217561654 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NN5CCCC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217562858 KG Annotated Mild C=CCN1CC(=O)N2[C@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCN(CCO)CC6)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000217563914 KG Annotated Mild C=CCN1CC(=O)N2[C@H](CN(Cc3cccc4c(C(=O)Nc5ccc(N6CCN(CCO)CC6)nc5)cn(C)c34)C(=O)[C@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1 ZINC000217563994 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCN(CCO)CC6)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000217564078 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(N6CCN(CCO)CC6)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217564160 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN(CCCCO)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217570895 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN6CCN(CC)C[C@H]6C5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217572465 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5C[C@@H]6CCN(C)[C@@H]6C5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217572685 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5C[C@@H]6[C@H](CCN6C)C5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217572785 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NCCCOC)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217573531 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCC(N6CCN(C)CC6)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217574557 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NCCCC(=O)O)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217574650 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NCCCN(C)C)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217578877 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NC5CCN(C(C)=O)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217580766 KG Annotated Mild CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nc(N)cnc34)cc2)CC1 ZINC000217710525 KG Annotated Anodyne Cc1noc(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1 ZINC000217719744 KG Annotated Anodyne Cc1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)CC2)sn1 ZINC000217727845 KG Annotated Anodyne C[C@@H](CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4c(=O)nc[nH]c34)cc2)CC1)C(F)(F)F ZINC000217735763 KG Annotated Anodyne C[C@H](CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4c(=O)nc[nH]c34)cc2)CC1)C(F)(F)F ZINC000217735853 KG Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3c(=O)nc[nH]c23)cc1)N1CCC(O)(c2cccc(F)c2F)CC1 ZINC000217749357 KG Annotated Anodyne Cn1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cn1 ZINC000217753616 KG Annotated Anodyne Cn1nccc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1 ZINC000217762159 KG Annotated Anodyne Cc1nscc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1 ZINC000217763464 KG Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3c(=O)nc[nH]c23)cc1)N1CCC(O)(/C=C/CC(F)(F)F)CC1 ZINC000217774675 KG Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3c(=O)nc[nH]c23)cc1)N1CCC(O)(CCCC(F)(F)F)CC1 ZINC000217778842 KG Annotated Anodyne Nc1cnc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(c5cccc(F)c5F)CC4)cc3)cccc2n1 ZINC000217796637 KG Annotated Anodyne CC(C)[C@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc([C@H](C)O)c(C(F)(F)F)n1 ZINC000218131454 KG Annotated Anodyne NC(=O)[C@@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)N3CCOCC3)ccc21 ZINC000218425498 KG Annotated Anodyne Cc1cc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)ncc1[C@H](O)N1C[C@@H]2CC[C@H](C1)N2 ZINC000218959938 KG Annotated Anodyne Cc1cc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)ncc1[C@@H](O)N1C[C@@H]2CC[C@H](C1)N2 ZINC000218959980 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5CC[C@H](C4)N5)cn3)nc2n1[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000218961178 KG Annotated Anodyne CN1CCN(c2cnc(C(=O)Nc3csc(-c4nncn4C4CC4)n3)cc2-n2cnc(C3CC3)c2)CC1 ZINC000219000443 KG Annotated Anodyne O=C(NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O)C1CC1 ZINC000219000642 KG Annotated Anodyne O=C(CCl)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000219000751 KG Annotated Anodyne O=C(CCCl)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000219001039 KG Annotated Anodyne O=C(NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O)c1ccno1 ZINC000219001251 KG Annotated Anodyne CCNC(=S)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000219001691 KG Annotated Anodyne O=C(NCCCl)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000219001888 KG Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CC[C@@H](F)C2)CN1 ZINC000219005309 KG Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CC[C@@H](F)C2)CN1 ZINC000219005805 KG Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CC[C@H](F)C2)CN1 ZINC000219010907 KG Annotated Anodyne O=C(Nc1csc(-c2nncn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2CC[C@H](O)C2)cn1 ZINC000219018242 KG Annotated Anodyne O=C(Nc1csc(-c2nncn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2CC[C@@H](O)C2)cn1 ZINC000219018315 KG Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Oc4ccccc4Cl)cc32)[C@@H](CN2CCOC2=O)CN1 ZINC000219019388 KG Annotated Anodyne Cc1nc(C)n(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)n1 ZINC000219019802 KG Annotated Anodyne C[C@@H]1CN(CC(=O)N2C[C@@](C)(COCc3ccccc3)c3cnc(Cc4ccccc4)cc32)[C@@H](C(=O)N(C)C)CN1 ZINC000219020707 KG Annotated Anodyne C[C@@H]1CN(CC(=O)N2C[C@](C)(COCc3ccccc3)c3cnc(Cc4ccccc4)cc32)[C@@H](C(=O)N(C)C)CN1 ZINC000219020784 KG Annotated Anodyne C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCCCC2=O)CN1 ZINC000219043761 KG Annotated Anodyne CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1OCC(F)F ZINC000219290325 KG Annotated Mild N#C[C@H](Cc1ccc(-c2ccc(C(=O)N3CCn4nccc4C3)s2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000219298408 KG Annotated Mild CN1CCC(N2C(=O)Cc3ccc(-c4ccc(C[C@@H](C#N)NC(=O)[C@H]5N[C@@H]6CC[C@H]5C6)c(F)c4)cc32)CC1 ZINC000219322551 KG Annotated Mild CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1[C@H](O)c1cccc(C(F)(F)F)c1 ZINC000219419066 KG Annotated Mild CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1[C@@H](O)c1cccc(C(F)(F)F)c1 ZINC000219419136 KG Annotated Mild COCCCNC(=S)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000219446131 KG Annotated Anodyne CCOc1cn(C[C@H]2O[C@@H](n3cc(Cc4ccc(C5CC5)cc4)c4c(Cl)cccc43)[C@H](O)[C@@H](O)[C@@H]2O)nn1 ZINC000219448683 KG Annotated Anodyne CN1CC[C@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(Cc4ccccc4Cl)n2C2CC3C2)C1=O ZINC000219477146 KG Annotated Mild Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(-c4cnn(CC(C)(C)O)c4)n2C2CC3C2)no1 ZINC000219488163 KG Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(COc4ccccc4Cl)n2C2CC3C2)C1=O ZINC000219498978 KG Annotated Mild Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2-c2cnn(CC(C)(C)O)c2)no1 ZINC000219508698 KG Annotated Mild CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(Cc4ccccc4Cl)n2C2CC3C2)C1=O ZINC000219508949 KG Annotated Mild CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1[C@@H](O)C1CN(C(=O)OC(C)(C)C)C1 ZINC000219527870 KG Annotated Mild CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1[C@H](O)C1CN(C(=O)OC(C)(C)C)C1 ZINC000219527950 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NC5CCN(CCCO)CC5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000219716012 KG Annotated Mild C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CC[C@H](F)C2)CN1 ZINC000219832466 KG Annotated Anodyne COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000219951171 KG Annotated Anodyne O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](O)c3ccccc3)s2)s1)[C@H](O)c1ccccc1 ZINC000219985970 KG Annotated Anodyne N[C@@H](C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](N)c3ccccc3)s2)s1)c1ccccc1 ZINC000219988516 KG Annotated Anodyne N#Cc1ccc(Cn2cncc2CN(CCN2CCOCC2)[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000022449096 KG Annotated Mild CCS(=O)(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@H](C)C2)CC1 ZINC000022453881 KG Annotated Anodyne O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(C#CCNCc3ccccc3)ccc1-2 ZINC000220009393 KG Annotated Mild O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(C#CCNCc3ccccc3)ccc1-2 ZINC000220009451 KG Annotated Mild C[C@@](O)(C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O)c1ccccc1 ZINC000220106773 KG Annotated Mild C[C@](O)(C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O)c1ccccc1 ZINC000220106851 KG Annotated Mild C[C@@](O)(C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O)c1ccccc1 ZINC000220106929 KG Annotated Mild C[C@](O)(C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O)c1ccccc1 ZINC000220107000 KG Annotated Mild CC(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)no1 ZINC000220112679 KG Annotated Anodyne CC(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)nc2=O)no1 ZINC000220112747 KG Annotated Anodyne COc1ncc(-n2nc(C)c3c2C(=O)N(c2cc(C)c(=O)n(C)c2)[C@@H]3c2ccc(Cl)cc2)c(OC)n1 ZINC000220138955 KG Annotated Anodyne COc1ncc(-n2nc(C)c3c2C(=O)N(c2cc(C)c(=O)n(C)c2)[C@H]3c2ccc(Cl)cc2)c(OC)n1 ZINC000220139022 KG Annotated Anodyne COCCN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21 ZINC000220173519 KG Annotated Anodyne CC(C)(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COc4ncccc4O3)nc2=O)no1 ZINC000220176260 KG Annotated Anodyne CC(C)(C)c1nc(COc2ccc3c(c2)CCn2c-3cc(OC[C@H]3COc4ncccc4O3)nc2=O)no1 ZINC000220176339 KG Annotated Anodyne C/C(=C\C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N(C)c1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1 ZINC000220215677 KG Annotated Anodyne NC(=O)c1ccc2nc(C(=O)N3CCC[C@@H]3c3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)cn2c1 ZINC000220407138 KG Annotated Anodyne Nc1nc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cs1 ZINC000220521468 KG Annotated Anodyne CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(C(=O)N4CCS(=O)(=O)CC4)s3)nc21 ZINC000220550924 KG Annotated Anodyne COC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O ZINC000220653685 KG Annotated Anodyne COC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O ZINC000220653751 KG Annotated Anodyne Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(C#N)C1 ZINC000220656216 KG Annotated Mild N#C[C@H](Cc1ccc(-c2csc(C(=O)N3CCN(C4CC4)CC3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000220820680 KG Annotated Mild CC(C)N1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cs2)CC1 ZINC000220830424 KG Annotated Mild CN(C)CCCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc21 ZINC000220832357 KG Annotated Mild N#C[C@H](Cc1ccc(-c2csc(C(=O)N3CCn4nccc4C3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000220833024 KG Annotated Mild N#C[C@H]1C[C@@H](NCC(F)F)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221081173 KG Annotated Mild N#C[C@H]1C[C@@H](NCC(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221081234 KG Annotated Mild N#C[C@H]1C[C@@H](NCC2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221141384 KG Annotated Mild N#C[C@H]1C[C@H](NCC2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221141505 KG Annotated Mild N#C[C@H]1C[C@@H](N2CC[C@H](F)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221149631 KG Annotated Mild N#C[C@H]1C[C@H](N2CC[C@H](F)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221149732 KG Annotated Mild N#C[C@H]1C[C@@H](NCC(F)(F)F)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1 ZINC000221230897 KG Annotated Mild N#C[C@H]1C[C@@H](NCC(F)(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1 ZINC000221230957 KG Annotated Mild N#C[C@H]1C[C@@H](NCC(F)(F)F)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221232737 KG Annotated Mild N#C[C@H]1C[C@@H](NCC(F)(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221232789 KG Annotated Mild Cc1cc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)CC2)sn1 ZINC000221277456 KG Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccnn2)CC1 ZINC000221277662 KG Annotated Anodyne Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(Cc5ccccc5)CC4)cc3)ccc21 ZINC000221277902 KG Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3c(=O)nc[nH]c23)cc1)N1CCC(O)(CCC(F)(F)F)CC1 ZINC000221278658 KG Annotated Anodyne O=C(c1ccc(NS(=O)(=O)c2cccc3c2OCCO3)cc1)N1CCC(O)(Cc2ccccc2)CC1 ZINC000221280682 KG Annotated Anodyne CC(C)(O)CCCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1 ZINC000221282159 KG Annotated Anodyne CCc1c[nH]c(=O)n([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O ZINC000221578655 KG Annotated Reactive CCN(CC)CCNC(=O)c1ccc(NC(=O)[C@@H]2CC[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=S)N[C@@H]3C2)cc1 ZINC000221681038 KG Annotated Anodyne CCN(CC)CCNC(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=S)N[C@@H]3C2)cc1 ZINC000221681157 KG Annotated Anodyne COc1cc(Br)ccc1OCCN[C@H](C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1 ZINC000221762941 KG Annotated Anodyne COc1cccc(N2CCN(S(=O)(=O)c3ccc(Nc4nn([C@H]5CCCC[C@@H]5C#N)cc4C(N)=O)cc3)CC2)c1 ZINC000221834251 KG Annotated Mild COc1ccc2ncc(F)c(C[C@](O)(C(F)(F)F)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 ZINC000221866372 KG Annotated Anodyne COc1ccc2ncc(F)c(C[C@@](O)(C(F)(F)F)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 ZINC000221866437 KG Annotated Anodyne Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCOCC4)nc23)ccc1C(=O)NC1CC1 ZINC000221948134 KG Annotated Anodyne COC1CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000221964525 KG Annotated Anodyne COC1CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000221964577 KG Annotated Anodyne O=c1c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)coc2ccc(Br)cc12 ZINC000222047638 KG Annotated Anodyne NC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222076647 KG Annotated Anodyne NC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222076708 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222078561 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222078621 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222079114 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222079178 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222080168 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2cc(-c3ccc(F)nc3)ccc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222080228 KG Annotated Anodyne CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222080322 KG Annotated Anodyne CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222080372 KG Annotated Anodyne CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222080575 KG Annotated Anodyne CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222080626 KG Annotated Anodyne CN(CC(F)F)C(=O)c1cccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1 ZINC000222081115 KG Annotated Anodyne CN(CC(F)F)C(=O)c1cccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1 ZINC000222081172 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000222082957 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000222083014 KG Annotated Anodyne CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5cccc(C(F)(F)F)c5)sc4c3)cc2)C1 ZINC000222083233 KG Annotated Anodyne CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5cccc(C(F)(F)F)c5)sc4c3)cc2)C1 ZINC000222083289 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000222116974 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000222117026 KG Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222117847 KG Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222117909 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222118298 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222118346 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222119915 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222119973 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cccc(C(=O)NC4CCC4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222120052 KG Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cccc(C(=O)NC4CCC4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222120107 KG Annotated Anodyne CC(F)(F)CNC(=O)c1cccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1 ZINC000222120337 KG Annotated Anodyne CC(F)(F)CNC(=O)c1cccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1 ZINC000222120391 KG Annotated Anodyne Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCC(N6CCS(=O)CC6)CC5)cc4c3)n2)c1 ZINC000222322844 KG Annotated Anodyne Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCN(CC(=O)N6CCCC6)CC5)cc4c3)n2)c1 ZINC000222322916 KG Annotated Anodyne CN1C(=O)COCC12CCN(C(=O)c1cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]1)CC2 ZINC000222322979 KG Annotated Anodyne CN(CC(F)F)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1 ZINC000222974782 KG Annotated Mild N#C[C@H]1C[C@@H](N2CC[C@@H](F)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000222976385 KG Annotated Mild N#C[C@H]1C[C@H](N2CC[C@@H](F)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000222976440 KG Annotated Mild CC1CN([C@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(S(=O)(=O)C(F)(F)F)cc4)n3)[C@@H](C#N)C2)C1 ZINC000222977159 KG Annotated Mild CC1CN([C@@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(S(=O)(=O)C(F)(F)F)cc4)n3)[C@@H](C#N)C2)C1 ZINC000222977290 KG Annotated Mild C=CC(=O)Nc1cccc(-n2c(=O)cc(N(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1 ZINC000222977371 KG Annotated Anodyne Cc1sc2nc(N3CC[C@@H](C(N)=O)C3)nc(N3CCC(CNCC[C@@H]4CCCCN4C)CC3)c2c1C ZINC000223007032 KG Annotated Anodyne O=C(O)c1ccc(NC(=O)[C@@H]2c3ccnc(N4CCOCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1 ZINC000224062771 KG Annotated Anodyne O=C(O)c1ccc(NC(=O)[C@H]2c3ccnc(N4CCOCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1 ZINC000224062834 KG Annotated Anodyne CCNC(=O)NS(=O)(=O)c1cnn2c(NCc3ccccc3)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12 ZINC000224730448 KG Annotated Anodyne COCC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(F)cc3C)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12 ZINC000224732641 KG Annotated Anodyne Cc1cc(F)ccc1Nc1c(C(=O)N2CCC(c3ccccc3)CC2)cnc2c(S(=O)(=O)NS(C)(=O)=O)cnn12 ZINC000224740399 KG Annotated Anodyne COc1cc(CN(C[C@@H]2C[C@H]2C(=O)O)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O ZINC000224871154 KG Annotated Anodyne COc1cc(CN(C[C@@H]2C[C@H]2C(=O)O)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O ZINC000224871194 KG Annotated Anodyne O=S(=O)(O)O[C@H](CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022581277 KG Annotated Anodyne COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)/C=N\CCNCCNCC/N=C\2 ZINC000022859968 KG Annotated Anodyne COc1ccc(C(c2ccc(OC)cc2)N2CCN(C[C@@H](O)CSc3ncnc4nc[nH]c34)CC2)cc1 ZINC000022935769 KG Annotated Anodyne COc1ccc(C(c2ccc(OC)cc2)N2CCN(C[C@H](O)CSc3ncnc4nc[nH]c34)CC2)cc1 ZINC000022935773 KG Annotated Anodyne CCN(C[C@@H](O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ncnc2nc[nH]c12 ZINC000022935813 KG Annotated Anodyne CCN(C[C@H](O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ncnc2nc[nH]c12 ZINC000022935816 KG Annotated Anodyne Cc1cnn(-c2ncnc3c2ncn3C[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022937608 KG Annotated Anodyne Cc1cnn(-c2ncnc3c2ncn3C[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022937611 KG Annotated Anodyne Cc1nccn1-c1ncnc2c1ncn2C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022937638 KG Annotated Anodyne Cc1nccn1-c1ncnc2c1ncn2C[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022937641 KG Annotated Anodyne COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(CC(=O)N4CCC[C@@H]4CO)CC3)c(C#N)c12 ZINC000226060510 KG Annotated Mild O=S(=O)(O)O[C@@H](CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023258086 KG Annotated Anodyne O=C(O)CCc1c(CC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)OO)c4CC(=O)O)c(CC(=O)O)c3CCC(=O)O ZINC000230025386 KG Annotated Reactive in-man endogenous CC1=C(CCC(=O)O)C2=N/C1=C/c1[nH]c(c(C)c1CCC(=O)O)C[C@@H]1N=C(/C=c3\[nH]/c(c(CC(=O)O)c3CCC(=O)O)=C/2)C(CCC(=O)O)=C1C ZINC000230051414 KG Annotated Anodyne in-man CC1=C(CCC(=O)O)C2=N/C1=C\c1[nH]c(c(C)c1CCC(=O)O)C[C@@H]1N=C(/C=c3\[nH]/c(c(CC(=O)O)c3CCC(=O)O)=C/2)C(CCC(=O)O)=C1C ZINC000230051420 KG Annotated Anodyne in-man CC1=C(CCC(=O)O)C2=N/C1=C/c1[nH]c(c(C)c1CCC(=O)O)C[C@@H]1N=C(/C=c3\[nH]/c(c(CC(=O)O)c3CCC(=O)O)=C\2)C(CCC(=O)O)=C1C ZINC000230051427 KG Annotated Anodyne in-man C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C[C@@]12O[C@@H]1[C@@H](O)C(COC(=O)C[C@@](C)(O)CC(=O)O)=CC2=O ZINC000230065486 KG Annotated Mild in-man C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C[C@@]12O[C@@H]1[C@@H](O)C(COC(=O)C[C@@](C)(O)CC(=O)O)=CC2=O ZINC000230065493 KG Annotated Mild in-man C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@@]12O[C@@H]1[C@@H](O)C(COC(=O)C[C@@](C)(O)CC(=O)O)=CC2=O ZINC000230065499 KG Annotated Mild in-man C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@@]12O[C@@H]1[C@@H](O)C(COC(=O)C[C@@](C)(O)CC(=O)O)=CC2=O ZINC000230065504 KG Annotated Mild in-man CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O ZINC000230078260 KG Annotated Anodyne in-man CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O ZINC000230078263 KG Annotated Anodyne in-man O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2[C@@H](C(=O)O[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)[C@@H]1c1ccc(O)c(O)c1 ZINC000230089763 KG Annotated Clean in-man O=C(O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2[C@H](C(=O)O[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)[C@@H]1c1ccc(O)c(O)c1 ZINC000230089767 KG Annotated Clean in-man [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(N4CCN(C5COC5)C[C@H](F)C4)c3Cl)nn12 ZINC000230529663 KG Annotated Mild Cc1cccc2c1CN(C(=O)O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C1)C2 ZINC000238730518 KG Annotated Anodyne investigational COC(=O)[C@@]12O[C@]3(C)OC(=O)[C@@](C)([C@@H]3C[C@@H]1[C@@H](C)[C@@H](OC(C)=O)c1ccoc1)[C@]21C[C@@H]2C(=CC(=O)OC2(C)C)O1 ZINC000238730765 KG Annotated Anodyne Oc1ccc([C@@H]2Oc3c(ccc(O)c3O)[C@@H](c3cc4c(c(O)c3O)O[C@H](c3ccc(O)cc3)[C@H](O)[C@H]4O)[C@H]2O)cc1 ZINC000238730779 KG Annotated Clean COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NC[C@H](O)Cc1c(Br)ccc(O[C@@H]3CNC(=O)O3)c1Br)=NO2 ZINC000238730905 KG Annotated Anodyne CC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@H]([C@H](C)CC)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000238730911 KG Annotated Anodyne COc1cc2c(cc1OC(C)=O)[C@@H]1c3cc(OC(C)=O)c(OC(C)=O)cc3C(=O)[C@H](C2)[C@@H]1COC(C)=O ZINC000238730937 KG Annotated Anodyne C=C(C)[C@@H]1C=C[C@H](OC(C)=O)[C@]2(COC(=O)c3cccnc3)[C@@H](OC(=O)CCC)[C@@H]3[C@H](OC(C)=O)[C@H](C)C[C@@]3(O)C(=O)[C@](C)(OC(C)=O)[C@@H]12 ZINC000238731239 KG Annotated Mild C=C1C(=O)[C@@H](O)[C@]2(C)C(=C)CC[C@H](OC(=O)[C@H](C)CC)[C@H]2[C@]1(C)C[C@H](OC(=O)/C(C)=C/C)[C@@]1(O)COC(=O)C1 ZINC000238731294 KG Annotated Mild C[C@H](Cl)[C@](C)(O)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@@](C)(O)[C@@H](C)Cl ZINC000238731938 KG Annotated Reactive C/C=C(\C)C(=O)O[C@@H]1[C@@H]2C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4C3=C[C@@H](O)OC3=O)[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C ZINC000238731954 KG Annotated Anodyne C=C1C(=O)O[C@H]2[C@@H]1CCC1=C3[C@@H]2C(=C)C(=O)[C@@]3(O)[C@]2(CC1)C(=O)C[C@H]1C(=C)CC[C@@H]3C(=C)C(=O)O[C@@H]3[C@H]12 ZINC000238731983 KG Annotated Mild COc1cc(O)c2c(c1)O[C@@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)c3c(nc4n(c3=O)CCC4)[C@@]21O ZINC000238732063 KG Annotated Anodyne C=C1[C@H](O)C[C@@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@H](OC(C)=O)C[C@]3(C(C)(C)O)[C@H](OC(C)=O)[C@H]12 ZINC000238732154 KG Annotated Mild CC[C@@H](C)C(=O)O[C@H]1c2cc3c(c4c2[C@@](C(=O)C(=O)OC)(CO4)/C(=C/C(=O)OC)C[C@@H](C)[C@H]1C)OCO3 ZINC000238732251 KG Annotated Anodyne COC(=O)Cc1cc2c3c(c4c(O)cccc4c2o1)O[C@H]([C@H](O)CC(=O)OC)C1=C3C(=O)c2c(O)cccc2C1=O ZINC000238732852 KG Annotated Mild CC(=O)OC(C)(C)[C@@]1(O)O[C@@]2(CC1=O)C(=O)CC[C@@]1(C)[C@]3(C)c4[nH]c5ccccc5c4C[C@H]3CC[C@@]12O ZINC000238733148 KG Annotated Anodyne Cc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(-c3c(C)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)c(O)c1C2=O ZINC000238733174 KG Annotated Clean Cn1c(C(=O)NC[C@@H]2Cc3[nH]c(N)nc3[C@H](c3c[nH]c(N)n3)[C@H]2CNC(=O)c2cc(Br)c[nH]2)cc(Br)c1Br ZINC000238733281 KG Annotated Anodyne C=C1CC[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)CC)CC/C(C)=C\[C@H]3OC(=O)[C@@H](C)[C@]3(O)[C@@H](OC(C)=O)[C@H]12 ZINC000238733374 KG Annotated Mild C=C1[C@H](Oc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@]2(O)C[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C2=O)[C@H]1OC(=O)C(C)C ZINC000238733413 KG Annotated Mild Oc1cc(O)c([C@H]2c3c(O)cc4c(c3O[C@H](c3ccc(O)c(O)c3)[C@@H]2O)[C@H]2c3c(O)cc(O)cc3O[C@@](c3ccc(O)c(O)c3)(O4)[C@@H]2O)c(O)c1 ZINC000238733414 KG Annotated Clean COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@@H]3CO)cc2OC)ccc1O ZINC000238733417 KG Annotated Anodyne COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@@H](O)[C@@]1(O)C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@]21C ZINC000238733484 KG Annotated Anodyne Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](c3cc(O)c(O)c4c3[C@@H](O)[C@@H](O)[C@@H](c3ccc(O)cc3)O4)[C@H]2O)cc1 ZINC000238733517 KG Annotated Clean COc1cc([C@@H](O)[C@H](CO)Oc2ccc(O[C@H](CO)[C@@H](O)Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3OC)cc2OC)ccc1O ZINC000238733578 KG Annotated Reactive CC(=O)O[C@@H]1C[C@@H](Br)C(C)(C)O[C@]1(C)[C@]1(O)C[C@H](Br)[C@@](C)(Cl)C[C@@H]1O ZINC000238733595 KG Annotated Reactive CC[C@](C)(O)C(=O)N[C@H]1CCCN1C(=O)[C@H]1[C@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@@]1(O)[C@H]2O ZINC000238733596 KG Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000238733659 KG Annotated Mild CO[C@H]1C[C@@H](O)[C@H](OC)c2oc3c4c5c(c(O)c3c(=O)c21)-c1c(cc2cc(C)n(/N=C(/C)C(C)=O)c(=O)c2c1O)C[C@H]5OCO4 ZINC000238733679 KG Annotated Mild COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c6c(c7c(c(c1[C@@H]([C@H](C)O)[C@@H]7[C@H](C)O)c23)c54)OCO6 ZINC000238733702 KG Annotated Bother COc1cc([C@H]2[C@@H](C(=O)N3CCC=CC3=O)[C@H](c3cc(OC)c4c(c3)OCO4)[C@@H]2C(=O)N2CCC=CC2=O)cc(OC)c1OC ZINC000238734067 KG Annotated Anodyne COc1cc2c(c(OC)c1)[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(OC)c(OC)c1)C2 ZINC000238734088 KG Annotated Anodyne C[C@@H]1C[C@@H](O[C@H]2O[C@@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@@H]2O)Cc2cc(O)cc(O)c21 ZINC000238734107 KG Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2ccc(OC)c(c2)/C=C\NC1=O ZINC000238734588 KG Annotated Anodyne C[C@@H]1O[C@H]1/C=C\C(=O)OC1=C(c2ccc(O)cc2)C(=O)C(OC(=O)/C=C\[C@@H]2O[C@H]2C)=C(c2ccc(O)cc2)C1=O ZINC000238734646 KG Annotated Mild CC(C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@H]([C@@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C ZINC000238734688 KG Annotated Anodyne CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@H](C)OC(C)=O ZINC000238734694 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2C(O)=C3C(=O)c4c(O)cc(C)cc4C(=O)[C@@]34[C@H]3C=C5C(=O)c6c(O)cc(C)cc6C(=O)[C@]52[C@H]([C@@H]3OC(C)=O)[C@@H]14 ZINC000238734792 KG Annotated Mild Oc1ccc([C@@H]2Oc3c(ccc(O)c3O)[C@@H](c3cc4c(c(O)c3O)O[C@H](c3ccc(O)cc3)[C@@H](O)[C@@H]4O)[C@H]2O)cc1 ZINC000238735007 KG Annotated Clean C/C=C(/C=O)[C@@H](CC(=O)OC)C[C@@H]1OC[C@]2(Cc3cc(OC)c(O)cc3[C@H](c3ccc(O)c(OC)c3)[C@@H]2CO)O1 ZINC000238735207 KG Annotated Reactive Oc1ccc([C@@H]2Oc3c(ccc(O)c3O)[C@H](c3cc4c(c(O)c3O)O[C@H](c3ccc(O)cc3)[C@@H](O)[C@@H]4O)[C@H]2O)cc1 ZINC000238735265 KG Annotated Clean CO[C@@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238735295 KG Annotated Anodyne COc1c([C@]23CCN(C)[C@@]4(CCC(=O)N4c4c(O)cccc42)C3=O)cc2c(c1OC)N[C@@H]1CC[C@@]34C=CCN5CC[C@@]21[C@]53OC(=O)C4 ZINC000238735297 KG Annotated Anodyne Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2c1cc2c(c(O)c1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000238735451 KG Annotated Clean COC(=O)Cc1cc2c(o1)-c1cccc(O)c1C(=O)[C@@]21O[C@H](CC(=O)OC)CC2=C1C(=O)c1c(O)cccc1C2=O ZINC000238735475 KG Annotated Mild COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)[C@H](CO)[C@@H](c2ccc(O)c(CO)c2)O3)ccc1O ZINC000238735652 KG Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000238735766 KG Annotated Anodyne COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](NC(C)=O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@@H](N3)[C@H]21)OCO4 ZINC000238735995 KG Annotated Clean CCO[C@H]1O[C@@H]([C@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O ZINC000238736002 KG Annotated Anodyne COc1c([C@@]23CCN(C)[C@]4(CCC(=O)N4c4c(O)cccc42)C3=O)cc2c(c1OC)N(C)[C@H]1C=C[C@@]34CCCN5CC[C@@]21[C@]53OC(=O)C4 ZINC000238736101 KG Annotated Clean Cc1cc(=O)c2c(o1)-c1c(c3c(c(O)c1C(=O)O)O[C@@]1(C)Cc4oc5cc(O)cc(C(=O)O)c5c(=O)c4[C@@H]3O1)OC2 ZINC000238736152 KG Annotated Anodyne O=C1C=C(C2=C(O)/C(=C(\C(=O)O)c3ccc(O)cc3)OC2=O)c2cc(C3=C(O)/C(=C(\C(=O)O)c4ccc(O)cc4)OC3=O)ccc2C1=O ZINC000238736277 KG Annotated Mild CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC)[C@@H](C)CC)Oc2ccc(OC)c(c2)/C=C\NC1=O ZINC000238736460 KG Annotated Anodyne CC(C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H]([C@H](O)c2ccccc2)NC(=O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C ZINC000238736978 KG Annotated Anodyne COC(=O)[C@@](C)(O)[C@](O)(C[C@H](C)CC/C=C(/C)CCC/C(C)=C/CCC1=CCN(CC(=O)O)C1=O)C(=O)OC ZINC000238737006 KG Annotated Anodyne CCCCCCCCCCCCC[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)[C@H](O)[C@H]1C ZINC000238737233 KG Annotated Mild C=C1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(O)[C@@H](OC(C)=O)[C@H]2[C@H]1OC(=O)c1ccccc1 ZINC000238737260 KG Annotated Mild C=C1CC/C=C(/C(=O)OC)[C@H](OC[C@@H](C)CC)[C@@H](OC(=O)/C(=C\C)CC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1O ZINC000238737334 KG Annotated Mild C=C([C@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C/C)[C@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@H]1OC(=O)/C(C)=C/C ZINC000238737385 KG Annotated Mild C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000238737450 KG Annotated Mild O=C(CCNC(=S)c1ccc(O)cc1)NCCC(=S)NCCCNC(=S)CCNC(=S)CCNC(=S)c1ccc(O)cc1 ZINC000238737661 KG Annotated Anodyne CCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@H]([C@@H](C)OS(=O)(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)[C@@H](O)[C@@H]1C ZINC000238737665 KG Annotated Mild O=C(CCNC(=S)CCNC(=S)c1ccc(O)cc1)NCCCNC(=S)CCNC(=S)CCNC(=S)c1ccc(O)cc1 ZINC000238737668 KG Annotated Anodyne COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](NC(C)=O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4 ZINC000238737744 KG Annotated Clean C=CC1=C(C)[C@@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@H]3C(=O)OC)c(CCC(=O)O)c2C)NC1=O ZINC000238737748 KG Annotated Anodyne Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](O[C@H]3c4ccc(O)c(O)c4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)[C@H]2O)cc1 ZINC000238737847 KG Annotated Clean C/C=C(/C)C(=O)O[C@H]1[C@H](O)C[C@H](c2ccc3c(c2O)C(=O)C2=C(O)[C@@]4(OC)C(=O)C(C(N)=O)=C(O)[C@H](OC(=O)c5ccccc5O)[C@H]4C[C@H]2[C@@]3(C)OC)O[C@@H]1C ZINC000238738176 KG Annotated Mild C=CC(C)(C)O[C@@H](C)[C@H]1NC(=O)[C@H]2CSC(=N2)[C@@H](C(C)C)NC(=O)[C@@H]([C@H](C)OC(C)(C)C=C)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)NC1=O ZINC000238738195 KG Annotated Mild Cn1cc(Br)cc1C(=O)NC[C@@H]1Cc2[nH]c(N)nc2[C@H](c2c[nH]c(N)n2)[C@H]1CNC(=O)c1cc(Br)c(Br)[nH]1 ZINC000238738314 KG Annotated Anodyne C=C1C(=O)O[C@@H]2C[C@@]3(C)C=CC(=O)[C@@H](CC[C@]4(O)C(=O)C=C[C@]5(C)C[C@H]6OC(=O)C(=C)[C@H]6C[C@H]54)[C@@H]3C[C@H]12 ZINC000238738345 KG Annotated Mild COc1c2c(c(O)c3c1[C@@H](OC(C)=O)Cc1cc(CC(C)=O)c(C(=O)O)c(O)c1-3)C(=O)c1cccc(O)c1C2=O ZINC000238738497 KG Annotated Clean C=C1[C@@H]([C@@]2(C)[C@H](C(C)=O)CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@@H](OC=O)[C@H](OC(=O)CC(C)C)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000238738588 KG Annotated Mild CCCCCCCC(=O)OCC/C=C/[C@H]1O[C@H]1[C@H]1OC(=O)/C=C\C=C/C(=O)NC(=O)/C=C(/C)CC[C@H]2O[C@H]2[C@H]1OC(=O)NC(C)=O ZINC000238739134 KG Annotated Mild COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)c(O)c3)Cc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1O ZINC000238739351 KG Annotated Anodyne C/C=C/C=C/C(=O)C1=C(O)[C@@]2(C)[C@@H]3C(C(=O)/C=C/C=C/C)=C(O)C(C)=C(O)[C@]3(C)O[C@]2(O)[C@](C)(O)C1=O ZINC000238739579 KG Annotated Mild C=C1[C@H](Oc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C2=O)[C@H]1OC(=O)C(C)C ZINC000238739663 KG Annotated Mild COc1cc([C@@H](O)[C@H](CO)Oc2ccc([C@@H]3Oc4c(OC)cc(CCCO)cc4[C@H]3CO)cc2OC)ccc1O ZINC000238739990 KG Annotated Anodyne COc1c(-c2cc(O)c3c(c2OC)C(=O)c2cc(O)c(C)cc2C3=O)cc(O)c2c1C(=O)C1=C(C2=O)[C@@H](O)CC[C@@]1(C)O ZINC000238740420 KG Annotated Mild CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@@H](CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C)Oc2ccc(O)c(c2)/C=C\NC1=O ZINC000238740433 KG Annotated Anodyne O=C(O)CCc1c(CC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)OO)c5CCC(=O)O)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O ZINC000238740589 KG Annotated Reactive CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)c2o1 ZINC000238741140 KG Annotated Anodyne COC(=O)[C@@](C)(O)[C@](O)(C[C@H](C)CC/C=C(/C)CC/C=C(\C)CCCC1=CCN(CC(=O)O)C1=O)C(=O)OC ZINC000238741184 KG Annotated Anodyne COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]4OC(C)=O)c3)[C@@H](c3ccccc3)C[C@H](O)[C@@]21O ZINC000238741423 KG Annotated Anodyne C=C1C(=O)[C@@H](O)[C@]2(C)C(=C)CC[C@H](OC(=O)/C(C)=C/C)[C@H]2[C@]1(C)C[C@H](OC(=O)/C(C)=C/C)[C@@]1(O)COC(=O)C1 ZINC000238741845 KG Annotated Mild CC[C@H](C)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)O[C@]3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12COC(C)=O)COC(=O)C3 ZINC000238741887 KG Annotated Anodyne C#CCCC[C@@H]1OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C ZINC000238741971 KG Annotated Mild C=CC1=C(C)[C@@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCOC(=O)CC(=O)O)c(C)c4C(=O)[C@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000238742269 KG Annotated Anodyne CC(=O)O[C@H]1C2=C(C)[C@H](OC(C)=O)C[C@@]2(C(C)(C)OC(=O)c2ccccc2)[C@H]2OC[C@]3(OC(C)=O)[C@H]2[C@](C)([C@@H]1OC(C)=O)[C@H](OC(C)=O)C[C@H]3O ZINC000238742652 KG Annotated Anodyne C=C[C@](C)(O)[C@@H](C[C@H]1[C@](C)(OC(C)=O)C[C@@H](OC(C)=O)[C@H]2C(C)(C)[C@H](OC(C)=O)CC[C@@]21COC(C)=O)OC(C)=O ZINC000238742662 KG Annotated Mild C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)O[C@@]3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12COC(C)=O)COC(=O)C3 ZINC000238742739 KG Annotated Anodyne C/C=C/CCCCC[C@H]1C=C2[C@@]3(CC(=O)O)CC4=C(C(=O)OC4=O)[C@@H]([C@@H]1C[C@H](O)C(=O)CC/C=C/C)[C@@]2(O)OC3=O ZINC000238742839 KG Annotated Reactive C=C1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=O)C(C)C ZINC000238743251 KG Annotated Mild COc1cc(C)c2c(c1OC(C)=O)Oc1c(c(C)c(OC(C)=O)c3c1[C@H](OC(C)=O)OC3=O)OC2=O ZINC000238743382 KG Annotated Anodyne CC(=O)O[C@@H](c1ccoc1)[C@]1(C)CCC(=O)[C@]2(O)[C@@H]3O[C@](C(C)C)(C[C@@H]21)O[C@]31C(=O)C(C)=CC(C)(C)[C@@H]1O ZINC000238743559 KG Annotated Mild CC(C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H]([C@@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C ZINC000238743656 KG Annotated Anodyne COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(O)c(C)c4c(c3[C@H](COC1=O)[N+]1([O-])[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4 ZINC000238744236 KG Annotated Clean COc1ccc([C@H]2[C@H](C(=O)N3CCC=CC3=O)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2C(=O)N2CCC=CC2=O)cc1OC ZINC000238744262 KG Annotated Anodyne COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN=c3c(=O)ccc3=O)cc1Br)[C@@H]2O ZINC000238744427 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)O[C@@H]2[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@@]23O[C@H](C(=O)C1(C)C)[C@H](C)C3=O ZINC000238744476 KG Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)[C@@H](C)CC)Oc2ccc(OC)c(c2)/C=C\NC1=O ZINC000238744842 KG Annotated Anodyne CC(C)C[C@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000238745104 KG Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H](C)C[C@@]2(O)[C@@H](O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238745350 KG Annotated Mild CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000238745445 KG Annotated Anodyne COC1=CC(=O)c2c(OC(C)=O)c3c(c(OC(C)=O)c2C1=O)O[C@@]1(Oc2c(cc4cc(C)oc(=O)c4c2OC(C)=O)[C@H]2O[C@H]21)[C@@H]3OC(C)=O ZINC000238745539 KG Annotated Mild COC(=O)C[C@]1(OC(=O)[C@H]2C(OC)=C[C@]34CCCN3CCc3cc5c(cc3[C@H]24)OCO5)CCC(C)(C)O1 ZINC000238746117 KG Annotated Anodyne CC(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(OC(C)=O)c([C@@H]4O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c3o2)cc1 ZINC000238746748 KG Annotated Anodyne C=C(C)[C@]12C[C@H](C)[C@]3(OCCCCCCCCC)[C@@H]([C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]43)[C@H]1OCO2 ZINC000238746873 KG Annotated Mild COc1cc2cc(c1)N(C)C(=O)C[C@H](O)/C(C)=C/[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000238747157 KG Annotated Anodyne CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@H](O)[C@@H](O)/C=C/C(C)C)C(=O)NC1 ZINC000238747406 KG Annotated Mild CO[C@@H]1CC=C2C(=O)c3c(cc(C)c(-c4c(C)cc5c(c4O)C(=O)C4=CC[C@@H](OC)[C@H](O)[C@@]4(C)O5)c3O)O[C@]2(C)[C@H]1O ZINC000238747407 KG Annotated Mild C=CCC1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@@H]1C[C@@H]2CC1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@@H]1[C@@H]1C(OC)(OC)C(=O)C(OC)=C[C@@]12CC=C ZINC000238747740 KG Annotated Mild C=C1[C@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)C=CC(=O)C(C)(C)[C@H]4[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1OC(C)=O ZINC000238747862 KG Annotated Mild C=C1[C@H]2CC(=O)[C@@H]([C@H](C)OC(C)=O)[C@H]2[C@@H]([C@@]2(C(=O)OC)CO2)[C@@H](OC(=O)/C=C(\C)CC)[C@@H]1OC(=O)[C@H](C)CC ZINC000238747878 KG Annotated Mild CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)O[C@H]3OC(C)=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 ZINC000238747900 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)[C@]34OC(=O)O/C=C/[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]3[C@@H](O)C(C)=C(C)[C@H]24)cc1 ZINC000238748155 KG Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@@H](CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C)Oc2ccc(O)c(c2)/C=C\NC1=O ZINC000238748398 KG Annotated Anodyne C=C1CC[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)[C@@H](OC(C)=O)/C=C(\COC(=O)C[C@@](C)(O)CC(=O)O)CC[C@H]1O ZINC000238748465 KG Annotated Mild CCCCCCCCCCCCC[C@H](O)[C@H](C)[C@H]1OC(=O)[C@@H](COC(C)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]1C ZINC000238748492 KG Annotated Mild C=C1[C@@H](OC(=O)C(C)C)CC(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@@H]1OC(C)=O ZINC000238748504 KG Annotated Mild C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@@H]1C[C@@H](Cl)[C@](C)(O)[C@H](OC(=O)/C(C)=C\C)[C@@H]1OC(C)=O ZINC000238748561 KG Annotated Reactive CO[C@H]1C[C@@H]2[C@@]3(C)C[C@@H](O)[C@@H](O)C(CO)(CO)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@]3(C=C12)CC[C@@](C)(CO)C3 ZINC000238748564 KG Annotated Anodyne C=C1[C@H](OC(=O)[C@H](C)CC)[C@H](OC(=O)/C=C(\C)CC)[C@H]([C@@]2(C(=O)OC)CO2)[C@H]2[C@@H]1CC(=O)[C@H]2[C@H](C)OC(C)=O ZINC000238748740 KG Annotated Mild COc1ccc(C(=O)O[C@H]2C[C@]34CCN(C)[C@@]35C[C@H](O[C@@]5(OC)[C@H]2OC)c2cc3c(cc24)OCO3)cc1OC ZINC000238748875 KG Annotated Anodyne CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@](C)(O)[C@]2(C)/C=C/C(=O)CO ZINC000238748968 KG Annotated Mild CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(C)=O)/C=C3\C[C@@](C)(C(=O)[C@@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C ZINC000238749108 KG Annotated Anodyne Oc1ccc([C@@H]2Oc3c(ccc(O)c3O)[C@H](c3cc(O)c(O)c4c3[C@@H](O)[C@@H](O)[C@@H](c3ccc(O)cc3)O4)[C@H]2O)cc1 ZINC000238749122 KG Annotated Clean C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=O)C(C)C ZINC000238749144 KG Annotated Mild O=C1Oc2c(O)cc(C3=C(O)/C(=C(\C(=O)O)c4ccc(O)c(O)c4)OC3=O)c3cc(C4=C(O)/C(=C(\C(=O)O)c5ccc(O)c(O)c5)OC4=O)cc(c23)C1=O ZINC000238749192 KG Annotated Clean C=C(NC(=O)c1ccc2c(n1)-c1nc(oc1C)[C@H](C)NC(=O)c1csc(n1)[C@@H](C)NC(=O)c1nc(oc1C)CNC(=O)[C@@H](C(C)C)NC(=O)c1csc-2n1)C(N)=O ZINC000238749206 KG Annotated Anodyne CC[C@](C)(O)C(=O)N[C@H]1CCCN1C(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@@]1(O)[C@H]2O ZINC000238749254 KG Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CCC1=C3[C@@H]2C(=C)C(=O)[C@@]3(O)[C@]2(CC1)C(=O)C[C@H]1C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@H]12 ZINC000238749369 KG Annotated Mild CC[C@@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@](C)([C@H](CC2=CC(=O)OC2)OC(C)=O)[C@H]2CCC[C@]3(CO3)[C@]12COC(C)=O ZINC000238749639 KG Annotated Anodyne CC(=O)O[C@@H]1/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@H](C(C)C)OC(=O)C2=CCCN2C(=O)c2coc(n2)CC(=O)C1 ZINC000238749725 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@@H](C)[C@H]1C)OCO3 ZINC000238750122 KG Annotated Anodyne Cc1cc(O)c2c(c1)[C@H]([C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(-c3c(C)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)c(O)c1C2=O ZINC000238750174 KG Annotated Clean CC(C)C[C@H]1C(=O)O[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C ZINC000238750302 KG Annotated Anodyne COC(=O)/C=C1/C[C@@H](C)[C@@H](C)[C@@H](OC(=O)c2ccccc2)c2cc3c(c4c2[C@@]1(C(=O)C(=O)OC)CO4)OCO3 ZINC000238750362 KG Annotated Anodyne COc1cc2c(c(O)c1-c1c(OC)cc3c(c1O)C(=O)[C@@H]1[C@@H](C)O[C@@H](C)C[C@H]1[C@H]3O)C(=O)[C@@]1(O)[C@H](C[C@H](C)O[C@@H]1C)C2=O ZINC000238750452 KG Annotated Clean OC[C@@H]1O[C@H](c2c(O)cc(/C=C/c3ccc(O)cc3)c3c2O[C@@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238750498 KG Annotated Anodyne Oc1ccc([C@@H]2Oc3c(ccc(O)c3O)[C@H](c3cc(O)c(O)c4c3[C@H](O)[C@@H](O)[C@@H](c3ccc(O)cc3)O4)[C@H]2O)cc1 ZINC000238750517 KG Annotated Clean C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@H](C)[C@](C)(O)[C@H](O)[C@H]3O)c21 ZINC000238750897 KG Annotated Bother COC(=O)C[C@]1(C(=O)O[C@H]2C(OC)=C[C@]34CCCN3CCc3cc5c(cc3[C@H]24)OCO5)CCC(C)(C)O1 ZINC000238751060 KG Annotated Anodyne C=C1C(=O)O[C@@H]2C[C@]3(C(=O)O[C@@H](C)C(=O)[C@H](C)[C@@H](C)CC)[C@@H](C[C@H]12)C(C)=C[C@@H](OC(C)=O)[C@@H]3OC(C)=O ZINC000238751635 KG Annotated Mild COc1ccc([C@@H]2CCc3ccc(OC(C)=O)c(CCOC(C)=O)c3O2)c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1 ZINC000238751983 KG Annotated Anodyne CC[C@H]1/C=C/[C@@H]([C@@H](O)C=C(C)C)OC(=O)/C(C)=C\[C@@H]2C(=O)NC3=CC(=O)c4c(cc(C)c(O)c4C(=O)CC1)[C@@]32O ZINC000238752078 KG Annotated Mild CC(C)C[C@@H](C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000238752159 KG Annotated Anodyne COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@H]3O)C1)=NO2 ZINC000238752217 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H](C[C@]1(C)[C@@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H]1[C@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1 ZINC000238752278 KG Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(COC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000238752301 KG Annotated Mild COc1cc(OC)c2c(c1)=C(c1ccc3cc4c(c(O)c3c1O)C(=O)C[C@](C)(O)C4)[C@H]1C[C@H](C)O[C@H](C)[C@H]1C=2O ZINC000238752348 KG Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(O)CC[C@]3(C(=O)C[C@H]4C(=C)CC[C@H]5C(=C)C(=O)O[C@@H]5[C@H]43)C3=C1[C@H]2C(=C)C3=O ZINC000238752484 KG Annotated Mild C=C1[C@@H]2CC[C@@]3(C)[C@H](C4=CC(=O)O[C@H]4OC)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@]12C ZINC000238752792 KG Annotated Mild C=C1[C@@H]2[C@@H](O)[C@H](OC(=O)CC(C)C)[C@@]3(C)[C@H](c4ccoc4)CC(=O)[C@]13O[C@H]1CC(=O)O[C@]3(C)COC(=O)C[C@@H]3[C@]12C ZINC000238752925 KG Annotated Mild C/C=C(/C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)/C(C)=C\C ZINC000238752969 KG Annotated Anodyne CC[C@H]1C=CC(=O)O[C@@H]1/C=C/[C@](O)(CCN)[C@@H](C[C@@H](O)/C=C\C=C/C1CCCCC1)OP(=O)(O)O ZINC000238752982 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)/C(C)=C\C ZINC000238752983 KG Annotated Anodyne COc1cc([C@H]2[C@H](C(=O)N3CCC=CC3=O)[C@@H](c3cc(OC)c4c(c3)OCO4)[C@@H]2C(=O)N2CCC=CC2=O)cc(OC)c1OC ZINC000238753124 KG Annotated Anodyne C=C1[C@@H]2[C@@H](OC=O)[C@H](OC(=O)CC(C)C)[C@@]3(C)[C@H](c4ccoc4)CC(=O)[C@]13O[C@H]1CC(=O)O[C@]3(C)COC(=O)C[C@@H]3[C@]12C ZINC000238753276 KG Annotated Mild CC[C@H]1C=CC(=O)O[C@@H]1/C=C/[C@@](O)(CCN)[C@H](C[C@@H](O)/C=C\C=C/C1CCCCC1)OP(=O)(O)O ZINC000238753298 KG Annotated Anodyne Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](O[C@H]3c4ccc(O)c(O)c4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)[C@H]2O)cc1O ZINC000238753326 KG Annotated Clean Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2c1cc2c(cc1O)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2 ZINC000238753428 KG Annotated Clean C=C[C@@](C)(O)C[C@@H](/C=C(\C)CC/C=C(/C)COC(C)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238753516 KG Annotated Mild COC1=C[C@@H](OC)C2=C(C1)C(=O)C1=C(C2=O)c2c(OC)cc3cc4c(c(O)c3c2OC(=O)C[C@@](C)(O)C1)C(=O)C[C@](C)(O)C4 ZINC000238753557 KG Annotated Mild C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H](C)C[C@@]2(O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238753624 KG Annotated Mild CO[C@@H]1C(Br)=CO[C@@]2(C[C@H]1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN)cc1Br)[C@@H]2O ZINC000238753743 KG Annotated Reactive COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1OC[C@@H](C)[C@@](C)(O)C(=O)O[C@@H]2[C@@](C)(O)[C@@H](C)[C@H]3OC(C)=O)OCO4 ZINC000238754399 KG Annotated Anodyne COc1c([C@]23CCN(C)[C@@]4(CCC(=O)N4c4c(O)cccc42)C3=O)cc2c(c1OC)N(C)[C@H]1C=C[C@@]34CCCN5CC[C@@]21[C@]53OC(=O)C4 ZINC000238754410 KG Annotated Clean COC1=CC(=O)c2c(cc3c(c2O)-c2c(OC)cc4c(O)c5c(c(O)c4c2OC(=O)C[C@](C)(O)C3)C(=O)C[C@](C)(O)C5)C1=O ZINC000238754577 KG Annotated Mild COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C\C=O)cc4[C@H]3CO)cc2OC)ccc1O ZINC000238754578 KG Annotated Reactive Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)O[C@H]1[C@H]2c1cc(O)cc2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2 ZINC000238754712 KG Annotated Clean CC(=O)O[C@@H]1[C@@H]2[C@H](Cc3occc3[C@@H]2C)[C@@]2(C)CC[C@H](O)[C@](C)(C(=O)O)[C@]2(O)[C@@H]1OC(=O)c1ccccc1 ZINC000238754837 KG Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NC[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2 ZINC000238755164 KG Annotated Anodyne C/C=C/CCCCC[C@H]1C=C2[C@@]3(CC(=O)O)CC4=C(C(=O)OC4=O)[C@@H]([C@@H]1C[C@@H](O)C(=O)CC/C=C/C)[C@@]2(O)OC3=O ZINC000238755316 KG Annotated Reactive COc1cc(C[C@H]2C(=O)OC[C@H]2Cc2cc(OC)c(O)c([C@H](CO)[C@H](O)c3ccc(O)c(OC)c3)c2)ccc1O ZINC000238755614 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2C(O)=C3C(=O)c4c(O)cc(C)cc4C(=O)[C@@]34[C@H]3C(O)=C5C(=O)c6c(O)cc(C)cc6C(=O)[C@]52[C@H]([C@H]3OC(C)=O)[C@@H]14 ZINC000238755757 KG Annotated Mild COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc(O[C@H](CO)[C@@H](O)Oc3c(OC)cc([C@@H]4Oc5c(OC)cc(/C=C/C=O)cc5[C@H]4CO)cc3OC)cc2OC)ccc1O ZINC000238756305 KG Annotated Reactive COc1cc2c(cc1O)CCN[C@@H]2C(=O)OC[C@H]1c2c3c(c(C)c(OC(C)=O)c2[C@@H](S)[C@H]2[C@@H]4c5c(cc(C)c(OC)c5O)C[C@H]([C@H](O)[N+]12[O-])N4C)OCO3 ZINC000238756673 KG Annotated Mild C=C[C@@](C)(O)C[C@@H](/C=C(\C)CC/C=C(\C)COC(C)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238756799 KG Annotated Mild C#CCCC[C@H]1CC(=O)O[C@@H](C(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N1 ZINC000238757008 KG Annotated Mild COc1cc2cc(c1)NC(=O)C[C@H](O)/C(C)=C/[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000238757059 KG Annotated Anodyne Oc1ccc([C@@H]2Oc3c(ccc(O)c3O)[C@@H](c3cc(O)c(O)c4c3[C@H](O)[C@@H](O)[C@@H](c3ccc(O)cc3)O4)[C@@H]2O)cc1 ZINC000238757288 KG Annotated Clean Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@@H](c3cc(O)c(O)c4c3[C@H](O)[C@@H](O)[C@@H](c3ccc(O)cc3)O4)[C@@H]2O)cc1 ZINC000238757738 KG Annotated Clean C=C1[C@@H]2[C@@H](OC=O)[C@H](OC(=O)CC(C)C)[C@@]3(C)[C@H](c4ccoc4)CC(=O)[C@]13O[C@@H]1CC(=O)O[C@]3(C)COC(=O)C[C@@H]3[C@]12C ZINC000238757839 KG Annotated Mild CCC(=O)O[C@H]1C[C@H](OC(C)=O)/C(C)=C\[C@H]2OC(=O)C(C)=C2C[C@@H]2[C@]3(C)O[C@@H]3C[C@@H](OC(C)=O)[C@@]12C ZINC000238757880 KG Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@](C)(C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000238758408 KG Annotated Anodyne CCCCCCCCCCCCC[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@@H]([C@H](C)OS(=O)(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)[C@H](O)[C@H]1C ZINC000238758472 KG Annotated Mild O=C1N[C@@H](Cc2ccccc2F)C(=O)N2[C@H]1C[C@@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21 ZINC000238758480 KG Annotated Anodyne COc1cc([C@@H]2Oc3c(OC)cc(CCCOC(C)=O)cc3[C@H]2CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1OC(C)=O ZINC000238758497 KG Annotated Anodyne CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)O[C@@H]3OC(C)=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 ZINC000238758535 KG Annotated Anodyne Oc1ccc2c(c1)OC[C@](O)([C@@H]1O[C@@]34COc5cc(O)ccc5[C@]3(O1)c1cc(O)c(O)cc1C4)Cc1cc(O)c(O)cc1-2 ZINC000238758539 KG Annotated Clean C=C([C@H](C[C@@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@H](OC(=O)/C(C)=C\C)C(=O)[C@@](C)(O)[C@H](OC(=O)/C(C)=C\C)[C@@H]1O ZINC000238758746 KG Annotated Mild COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(c32)O[C@H](c2ccc(O)c(O)c2)[C@H](O)C4)ccc1OC(C)=O ZINC000238759007 KG Annotated Clean CCCCC[C@H](O)C[C@H](O)CC(=O)O[C@H](CCCCC)C[C@H](O)CC(=O)O[C@H](CCC[C@H](C)O)C[C@H](O)CC(=O)O ZINC000238759014 KG Annotated Anodyne COC(=O)[C@@]12Oc3c(Cl)c4c(c(O)c3C(=O)C1=C(O)CC[C@@H]2O)[C@@H]1C(C)=C[C@@]2(C4)C(=O)c3c(O)ccc(O)c3C(=O)C2=C1O ZINC000238760309 KG Annotated Mild CON1O/C=C\C=C(N)\C=C\C[C@@H]2CC(=O)O[C@H](C)/C=C/[C@@H](O)/C(C)=C\Cc3cccc(c3C(=O)O2)O1 ZINC000238760516 KG Annotated Anodyne CON1O/C=C/C=C(N)/C=C/C[C@@H]2CC(=O)O[C@H](C)/C=C/[C@@H](O)/C(C)=C\Cc3cccc(c3C(=O)O2)O1 ZINC000238760528 KG Annotated Anodyne Oc1ccc([C@H]2Oc3c(cc([C@H]4c5ccc(O)c(O)c5O[C@H](c5ccc(O)cc5)[C@@H]4O)c(O)c3O)[C@H](O)[C@H]2O)cc1 ZINC000238760644 KG Annotated Clean C=C1C(=O)O[C@H]2C[C@]3(CO3)[C@@H]3C[C@@H](OC(=O)C(C)C)C(=C)[C@]3(OC(=O)NC(=O)C(Cl)(Cl)Cl)C[C@H]12 ZINC000238760687 KG Annotated Mild CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000238760784 KG Annotated Anodyne COc1c(O)cc([C@H]2Oc3cc(O)c(Cc4c(O)cc(O)c5c4O[C@H](c4cc(O)c(OC)c(O)c4)[C@@H](O)C5)c(O)c3C[C@@H]2O)cc1O ZINC000238760854 KG Annotated Anodyne C=C1[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@@](CC(=O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]43C)(C2)[C@@H]1OC(C)=O ZINC000238760870 KG Annotated Mild C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]1OC(C)=O ZINC000238760925 KG Annotated Mild CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2cccc(c2)/C=C\NC1=O ZINC000238761279 KG Annotated Anodyne C[C@H]1OC(c2ccccc2O)=N[C@@H]1C[N+]([O-])(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O ZINC000238761304 KG Annotated Clean CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O ZINC000238761739 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1C2=CC(=O)C(OC)=C(OC)[C@@]23COc2c4c(cc(c23)[C@H](OC(=O)CC)[C@H](C)[C@]1(C)O)OCO4 ZINC000238761998 KG Annotated Mild CC(=O)O[C@H]1C=C2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)C ZINC000238762058 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)C[C@@]3(COC(=O)C3)CO[C@]2(C)[C@H]2CCC[C@]3(CO3)[C@@]21COC(C)=O ZINC000238762156 KG Annotated Anodyne C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@](C)(O)[C@H](O)[C@H]3O)c21 ZINC000238762224 KG Annotated Bother CN1C(=N)N(C)[C@]2(C1=O)c1[nH]c3cc(Br)ccc3c1C[C@@]1(NC(=N)NC1=O)[C@H]2c1c[nH]c2cc(Br)ccc12 ZINC000238762270 KG Annotated Anodyne C=C1[C@H]2CC(=O)[C@@H]([C@H](C)OC(C)=O)[C@H]2[C@@H]([C@@]2(C(=O)OC)CO2)[C@@H](OC(=O)/C=C(/C)CC)[C@@H]1OC(=O)[C@H](C)CC ZINC000238762304 KG Annotated Mild COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NC[C@H](O)c1cc(Br)c(OC[C@H]3CNC(=O)O3)c(Br)c1)=NO2 ZINC000238762311 KG Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(C)=O)/C=C3/[C@@H](O)C[C@H](OC(C)=O)[C@@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)C3(C)C ZINC000238762415 KG Annotated Anodyne C[C@@H]1O[C@H](C=C=CBr)C[C@H]2C=C[C@](O)(O2)[C@@H](Br)C[C@@H](O)[C@@H]1Br ZINC000238762550 KG Annotated Reactive CC(C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H]([C@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C ZINC000238762773 KG Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OCC(C)C)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000238762803 KG Annotated Mild COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O[C@@H]1[C@@H](C)O[C@@H](O)C[C@H]1O[C@H]1C[C@@](C)([N+](=O)[O-])[C@H](OC)[C@@H](C)O1 ZINC000238762943 KG Annotated Bother COc1cc([C@H]2[C@H](C(=O)N3CCC=CC3=O)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2C(=O)N2CCC=CC2=O)cc(OC)c1OC ZINC000238763160 KG Annotated Anodyne CC[C@H](C)C[C@@H](C(=O)N[C@H]1C(=O)N[C@H]([C@H](O)c2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000238763162 KG Annotated Anodyne CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C ZINC000238763449 KG Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C[C@](C)(O)[C@H](OC(C)=O)CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000238763519 KG Annotated Mild C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@@H](C(=O)O)[C@H](OC(=O)CC(C)C)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000238763577 KG Annotated Mild CC[C@@H](C)C(=O)O[C@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2[C@H](O)[C@@H](C)[C@H]1C)OCO3 ZINC000238763591 KG Annotated Mild CC[C@H](C)CCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2cc(c(O)c([N+](=O)[O-])c2)-c2cc1ccc2O ZINC000238763673 KG Annotated Bother COc1ccc2c(O)c(NC(=O)c3cc(O[C@H]4C[C@@](C)([N+](=O)[O-])[C@H](OC)[C@@H](C)O4)c(O)c(C(=O)O[C@@H]4[C@@H](C)/C=C(/C)C(=O)c5c(O)c(C)cc6c5C(=O)C5=C(NC[C@](C)(O5)C(=O)[C@H]4O)C6=O)n3)c(=O)oc2c1 ZINC000238763760 KG Annotated Mild CC(=O)[C@]1(O)CC[C@H](O[C@@H]2c3cc4c(c(O)c3[C@@H]3C[C@@]2(C)O[C@@]32C=C3CCNC3=N2)C(=O)c2cccc(O)c2C4=O)O[C@H]1C ZINC000238763917 KG Annotated Clean C=C1/C=C\[C@H](OC(=O)CCC)[C@@]2(C)C=CC(=O)[C@H](C)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000238764391 KG Annotated Reactive C=C1[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(COC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000238764394 KG Annotated Mild O=C1CCC=C[C@@]1(O)C(=O)O[C@H]1Cc2c(O)cc(O)c([C@@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@H]3O)c2O[C@@H]1c1ccc(O)c(O)c1 ZINC000238764492 KG Annotated Clean CCCCCCCC(=O)OCC/C=C\[C@H]1O[C@H]1[C@H]1OC(=O)/C=C\C=C/C(=O)NC(=O)/C=C(/C)CC[C@H]2O[C@H]2[C@H]1OC(=O)NC(C)=O ZINC000238765013 KG Annotated Mild CCCCCCCC(=O)OCC/C=C\[C@H]1O[C@H]1[C@H]1OC(=O)/C=C\C=C/C(=O)NC(=O)/C=C(\C)CC[C@H]2O[C@H]2[C@H]1OC(=O)NC(C)=O ZINC000238765029 KG Annotated Mild CCCCCCCC(=O)OCC/C=C/[C@H]1O[C@H]1[C@H]1OC(=O)/C=C\C=C/C(=O)NC(=O)/C=C(\C)CC[C@H]2O[C@H]2[C@H]1OC(=O)NC(C)=O ZINC000238765040 KG Annotated Mild C/C=C(\C)C(=O)OC[C@@]12[C@@H]([C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]13CO3)[C@@](C)(CCC1=CC(=O)OC1)[C@@H](C)C[C@H]2OC(C)=O ZINC000238765065 KG Annotated Anodyne CC(=O)Oc1cc(/C=C/NC(=O)[C@@H](N)Cc2c[nH]c3cc(Br)ccc23)cc(OC(C)=O)c1OC(C)=O ZINC000238765103 KG Annotated Anodyne Oc1ccc([C@@H]2Oc3c(O)c(O)cc4c3[C@H](Oc3c-4cc4c(c3O)O[C@H](c3ccc(O)cc3)[C@H](O)[C@@H]4O)[C@H]2O)cc1 ZINC000238765189 KG Annotated Clean C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]1OC(C)=O ZINC000238765201 KG Annotated Mild COc1ccc2cc1/C=C\NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1[C@@H](CCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C)O2 ZINC000238765246 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)[C@](C)(O)[C@H](C)OC(=O)/C(C)=C\C ZINC000238765903 KG Annotated Anodyne COc1cc2c(cc1O)CCN[C@@H]2C(=O)OC[C@H]1c2c3c(c(C)c(OC(C)=O)c2[C@@H](S)[C@H]2[C@H]4c5c(cc(C)c(OC)c5O)C[C@@H]([C@H](O)N12)N4C)OCO3 ZINC000238765987 KG Annotated Mild CC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](OC(=O)CCCCC(C)C)[C@H](OC(=O)CCCCC(C)C)[C@H]2OC(=O)CCCCC(C)C)[C@@H](O)[C@@H]1O ZINC000238766412 KG Annotated Anodyne COc1cc(C[C@@H](CO)[C@H](CO)Cc2cc(OC)c3c(c2)[C@H](CO)[C@@H](c2ccc(O)c(OC)c2)O3)ccc1O ZINC000238767085 KG Annotated Anodyne CC(C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@H]([C@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C ZINC000238767182 KG Annotated Anodyne CC(C)[C@@H]1Oc2ccc(cc2)/C=C/NC(=O)[C@H]([C@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C ZINC000238767197 KG Annotated Anodyne COC(=O)/C=C1/C[C@H](C)[C@@H](C)[C@H](OC(=O)c2ccccc2)c2cc3c(c4c2[C@@]1(C(=O)C(=O)OC)CO4)OCO3 ZINC000238767211 KG Annotated Anodyne C=C1[C@H]2[C@@H](O[C@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)CC(C)C)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000238767315 KG Annotated Mild COc1c([C@]23CCN(C)[C@]4(CCC(=O)N4c4c(O)cccc42)C3=O)cc2c(c1OC)N(C)[C@@H]1C=C[C@@]34CCCN5CC[C@@]21[C@]53OC(=O)C4 ZINC000238767632 KG Annotated Clean CC(=O)OC[C@H]1O[C@@H](Oc2c(C(C)C)cc3c(c2O)[C@@]24CC[C@@](O)(OC2)C(C)(C)[C@@H]4C[C@@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238767777 KG Annotated Anodyne Cc1cc2c(c3oc([C@@]4(C)O[C@@H]4[C@H]4OC4(C)C)cc(=O)c13)C(=O)c1c(O)c([C@H]3C[C@@](C)(N(C)C)[C@H](O)[C@@](C)(O)O3)cc(C3=C[C@H](N(C)C)[C@H](O)[C@H](C)O3)c1C2=O ZINC000238767940 KG Annotated Clean O=C1O[C@@H]2[C@@H](O)CO[C@]23O[C@@H](c2ccc(O)cc2)[C@H](c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)[C@@]13O ZINC000238768014 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1CC(=O)[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000238768040 KG Annotated Anodyne COc1ccc(C(=O)O[C@H]2C[C@@]3(C)O[C@H]3[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)C[C@@](O)(C(C)C)[C@H]23)cc1OC ZINC000238768187 KG Annotated Anodyne COc1ccc(C(=O)O[C@H]2C[C@]3(C)O[C@@H]3[C@H](OC(C)=O)[C@]3(C)[C@@H](OC(C)=O)C[C@@](O)(C(C)C)[C@H]23)cc1OC ZINC000238768254 KG Annotated Anodyne COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(O)C=C3[C@H](CC[C@]4(C)[C@@H]3CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O ZINC000238768349 KG Annotated Anodyne COC(=O)[C@@]12O[C@]3(C)OC(=O)[C@@](C)([C@@H]3CC[C@@]1(C)C(=O)c1ccoc1)[C@]21C[C@@H]2C(=CC(=O)OC2(C)C)O1 ZINC000238768816 KG Annotated Anodyne CO[C@@H]1CC[C@H](O)c2c1oc1c(O)c3c4c(c1c2=O)OCO[C@H]4Cc1cc2c(Cl)c(C)n(N)c(=O)c2c(O)c1-3 ZINC000238768820 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@]2(C)O[C@@]3(COC(=O)C3)C[C@@H](OC(C)=O)[C@]2(C)[C@H]2CCC[C@]3(CO3)[C@]12COC(C)=O ZINC000238768906 KG Annotated Anodyne COc1c(O)cc([C@H]2Oc3c(Cc4c(O)cc(O)c5c4O[C@H](c4cc(O)c(OC)c(O)c4)[C@@H](O)C5)c(O)cc(O)c3C[C@@H]2O)cc1O ZINC000238769063 KG Annotated Anodyne COc1cc2c(c(O)c1-c1c(OC)cc3c(c1O)C(=O)[C@@H]1[C@@H](C)O[C@@H](C)C[C@H]1[C@H]3O)C(=O)[C@@H]1[C@@H](C)O[C@@H](C)C[C@@]1(O)C2=O ZINC000238770306 KG Annotated Clean C=C([C@H](O)C[C@@H](OC(=O)/C(C)=C\C)C(C)(C)O)[C@H]1C[C@H](Cl)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O ZINC000238770384 KG Annotated Reactive COc1c([C@]23CCN(C)[C@@]4(CCC(=O)N4c4c(O)cccc42)C3=O)cc2c(c1OC)N(C)[C@@H]1C=C[C@@]34CCCN5CC[C@@]21[C@]53OC(=O)C4 ZINC000238770538 KG Annotated Clean COc1cc2c(O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000238770654 KG Annotated Anodyne O=C(O)c1cc(O)c(O)c(O)c1Oc1cc2c(=O)oc3c(O)c(Oc4c(C(=O)O)cc(O)c(O)c4O)cc4c(=O)oc(c1O)c2c34 ZINC000238770813 KG Annotated Clean COC(=O)c1c(C)ccc2c(OC(C)=O)c3c(cc12)C(=O)c1c(OC(C)=O)ccc(OC(C)=O)c1C3=O ZINC000238770867 KG Annotated Clean CC(=O)O[C@H]1CC[C@H]2[C@@]34CO[C@@]5(C)O[C@]3(C[C@@H](C)[C@]23C[C@@H](c2ccoc2)O[C@@H]3OC(C)=O)OC[C@@]14O5 ZINC000238770954 KG Annotated Anodyne CO[C@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@@H](CCC(=O)c1ccc(OC(C)=O)c(OC(C)=O)c1)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238771053 KG Annotated Anodyne COc1c([C@]23CCN(C)[C@@]4(CCC(=O)N4c4c(O)cccc42)C3=O)cc2c(c1OC)N[C@H]1CC[C@@]34C=CCN5CC[C@]21[C@]53OC(=O)C4 ZINC000238771054 KG Annotated Anodyne Cc1cc(O)cc(O)c1C(=O)O[C@@]1(C)C(=O)C=C2C(=COC3=C2[C@@H](C2=CC4=CC(=O)[C@@](C)(OC(=O)c5c(C)cc(O)cc5O)C(=O)C4=CO2)[C@H](C(=O)O)[C@@H](C(=O)O)C3)C1=O ZINC000238771343 KG Annotated Mild CC(=O)C1=C(O)[C@@H](/N=C(\C)C2=C(O)[C@H](N)[C@@H]3Cc4c(c(O)c5c(O)c(C)ccc5c4C)C(=O)[C@]3(O)C2=O)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000238771368 KG Annotated Mild CCCCCCCCCCCCC[C@H](O)[C@H](C)[C@H]1OC(=O)[C@@H](COC(C)=O)NC(=O)[C@@H]([C@H](C)OS(=O)(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]1C ZINC000238771380 KG Annotated Mild Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](c3cc4c(c(O)c3O)O[C@H](c3ccc(O)cc3)[C@H](O)[C@@H]4O)[C@H]2O)cc1 ZINC000238771443 KG Annotated Clean CC(C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H]([C@@H](O)c2ccccc2)NC(=O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C ZINC000238771452 KG Annotated Anodyne Oc1ccc([C@H]2Oc3c(cc(-c4cc(O)c(O)c5c4C[C@H](O)[C@@H](c4ccc(O)c(O)c4)O5)c(O)c3O)C[C@@H]2O)cc1O ZINC000238771546 KG Annotated Clean C=C1CC[C@H](O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@](C)(O)[C@@]2(C)[C@@H](CC1=CC(=O)OC1)OC(=O)C(C)C ZINC000238771748 KG Annotated Mild COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)c2c(CO)cc3cc4c(c(O)c3c2OC(=O)C[C@@](C)(O)C1)C(=O)C[C@](C)(O)C4 ZINC000238771863 KG Annotated Mild COc1cc2c(cc1O)CCN[C@@H]2C(=O)OC[C@H]1c2c3c(c(C)c(OC(C)=O)c2[C@@H](S)[C@H]2[C@@H]4N[C@@H](Cc5cc(C)c(OC)c(O)c54)[C@H](O)N12)OCO3 ZINC000238772035 KG Annotated Mild CO[C@@H]1[C@@H](OC(=O)c2ccc3c(c2)OCO3)[C@@H]2[C@@]3(C)C(=O)[C@@H](OC(C)=O)CC[C@@H]3C[C@H]3OC(=O)C[C@@H]([C@H]1C)[C@@]23C ZINC000238772068 KG Annotated Anodyne COc1ccc(C(=O)O[C@@H]2C[C@](C)(O)C=C(OC(C)=O)[C@]3(C)[C@H](OC(C)=O)C[C@](O)(C(C)C)[C@@H]23)cc1 ZINC000238772203 KG Annotated Anodyne COC1=C(OC)C(=O)[C@]23COc4c5c(cc(c42)[C@@H](OC(C)=O)[C@H](C)[C@](C)(O)[C@H](OC(=O)c2ccccc2)C3=C1)OCO5 ZINC000238772470 KG Annotated Mild C[C@H](CO)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O ZINC000238772551 KG Annotated Anodyne O=C1N[C@@H](Cc2ccccc2F)C(=O)N2[C@H]1C[C@@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6F)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21 ZINC000238772814 KG Annotated Anodyne C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)CC(C)C)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000238772826 KG Annotated Mild O=C1C=C2O[C@@]3(c4ccc(O)cc4)Oc4cc(O)cc(O)c4[C@@H](C2=C2O[C@H](c4ccc(O)cc4)[C@@H](O)C=C12)[C@@H]3O ZINC000238772969 KG Annotated Mild CCCCCCCC(=O)OCC/C=C/[C@H]1O[C@H]2[C@H]3O[C@H]3CC/C(C)=C\C(=O)NC(=O)/C=C/C=C\C(=O)O[C@@H]2[C@@H]1OC(=O)NC(C)=O ZINC000238773049 KG Annotated Mild CC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)C=C[C@]2(C)O)[C@@]2(C)CC[C@]3(COC(=O)C3)O[C@@]12C ZINC000238773121 KG Annotated Anodyne C=C([C@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@](C)(O)C(=O)[C@@H]1OC(=O)/C(C)=C\C ZINC000238773226 KG Annotated Mild C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H](O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](O)[C@@H]2[C@H]1OC(=O)C(C)C ZINC000238773706 KG Annotated Mild COC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C ZINC000238773862 KG Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C)CC)Oc2ccc(OC)c(c2)/C=C\NC1=O ZINC000238773917 KG Annotated Anodyne COC(=O)/C1=C/[C@@H]2[C@H](C[C@@H](OC(=O)/C=C/c3cn(C)cn3)[C@@]3(C)C=C[C@]1(O)O3)C(C)=C[C@H](OC(C)=O)[C@H]2C(C)C ZINC000238774011 KG Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]1OC(C)=O ZINC000238774184 KG Annotated Mild COc1ccc(C(=O)O[C@H]2C[C@]34CCN(C)[C@@]35C[C@H](O[C@]5(OC)[C@H]2OC)c2cc3c(cc24)OCO3)cc1OC ZINC000238774565 KG Annotated Anodyne Nc1ncc([C@@H]2c3nc(N)[nH]c3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1 ZINC000238774689 KG Annotated Anodyne CCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)[C@@H](O)[C@@H]1C ZINC000238774711 KG Annotated Mild COc1c(C)c(O)c2c(c1-c1c(OC)c(C)c(O)c3c1C(=O)c1c(O)cc(CO)cc1C3=O)C(=O)c1c(O)cc(CO)cc1C2=O ZINC000238775002 KG Annotated Clean CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N[C@@H]12)C(C)C ZINC000238775037 KG Annotated Anodyne CCCC(=O)O[C@@H]1C=C[C@@]2(C)[C@H]([C@H]1C)[C@@H](OC(C)=O)[C@@]1(O)[C@H](/C=C(/C)CC[C@H]2OC(C)=O)OC(=O)[C@@H]1C ZINC000238775220 KG Annotated Anodyne C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@@H]1[C@@H](OC(=O)/C(C)=C\C)C(=O)[C@]2(C)O[C@@H]2[C@@H]1OC(=O)/C(C)=C\C ZINC000238775891 KG Annotated Mild COc1ccc2c3c4n(c2c1)[C@@](C)(C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O ZINC000238775979 KG Annotated Reactive Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](O[C@@H]3c4ccc(O)c(O)c4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)[C@H]2O)cc1O ZINC000238775985 KG Annotated Clean Oc1ccc([C@@H]2Oc3c(cc([C@H]4c5ccc(O)c(O)c5O[C@H](c5ccc(O)cc5)[C@@H]4O)c(O)c3O)[C@@H](O)[C@H]2O)cc1 ZINC000238776213 KG Annotated Clean CCC(=O)O[C@H]1[C@@H]2[C@H]([C@@H]3C=C(COC(C)=O)[C@@H](OC(C)=O)[C@]4(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)C[C@@]4(C3=O)[C@H]1C)C2(C)C ZINC000238776323 KG Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@](C)(OC(C)=O)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)C(C)C ZINC000238776432 KG Annotated Mild C=C(NC(=O)[C@H](C)[C@@H](O)CC[C@@H](C)C(=O)/C=C/C(C)=C/CC[C@@H](C)CCCCCC)C(=O)NC[C@@H](C)C(=O)N[C@@H](C[C@@H](O)C(N)=O)C(=O)OC ZINC000238776569 KG Annotated Mild CCCCCCCCCCCC(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(COC(=O)C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(C)C ZINC000238776573 KG Annotated Mild CCCCCCCCCCCC(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(C)C ZINC000238776586 KG Annotated Mild O=C1O[C@@H]2[C@@H](O)CO[C@@]23O[C@@H](c2ccc(O)cc2)[C@H](c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)[C@@]13O ZINC000238777345 KG Annotated Anodyne COc1ccc2c(O)c(NC(=O)c3cccc(C(=O)O[C@@H]4[C@@H](C)/C=C(/C)C(=O)c5c(O)c(C)cc6c5C(=O)C5=C(NC[C@](C)(O5)C(=O)[C@H]4O)C6=O)n3)c(=O)oc2c1 ZINC000238777447 KG Annotated Mild COc1ccc2cc1/C=C\NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@@H](CCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)N(C)C)O2 ZINC000238777639 KG Annotated Anodyne C=C([C@H](O)C[C@@H](OC(=O)/C(C)=C\C)C(C)(C)O)[C@H]1C[C@@H](O)[C@@](C)(OC(=O)C(C)C)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O ZINC000238777815 KG Annotated Mild C=C1[C@@H](OC(C)=O)C[C@H](C(C)C)[C@@H]2[C@H]1[C@@H]1O[C@H]2[C@](C)(OC(=O)CCC)CC[C@H](O)[C@@](C)(O)[C@H]1OC(C)=O ZINC000238777831 KG Annotated Mild C=CCC1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@@H]1C[C@H]2CC1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@@H]1[C@@H]1C(OC)(OC)C(=O)C(OC)=C[C@@]12CC=C ZINC000238777862 KG Annotated Mild CCc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]3O)c21 ZINC000238778028 KG Annotated Bother COc1cc2c(c(O)c1-c1c(OC)cc3c(c1O)C(=O)[C@@H]1[C@@H](C)O[C@@H](C)C[C@H]1[C@H]3O)C(=O)[C@@H]1[C@@H](C)O[C@@H](C)C[C@@]1(O)[C@H]2O ZINC000238778568 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](C5=CC(=O)O[C@H]5O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C ZINC000238778582 KG Annotated Anodyne CC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000238778778 KG Annotated Anodyne COC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)[C@@H]1C[C@@]3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)C1=C(C[C@H](CC(=O)O)O[C@H]1C)C3=O ZINC000238778792 KG Annotated Mild CCCCCCCC(=O)OCC/C=C/[C@H]1O[C@H]1[C@H]1OC(=O)/C=C\C=C\C(=O)NC(=O)/C=C(/C)CC[C@@H]2O[C@@H]2[C@@H]1OC(=O)NC(C)=O ZINC000238778817 KG Annotated Mild CC[C@H]1C=CC(=O)O[C@@H]1/C=C/[C@@](O)(CCN)[C@H](C[C@@H](O)/C=C\C=C/[C@H]1CCC[C@H](OC(=O)C(C)C)C1)OP(=O)(O)O ZINC000238778899 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12 ZINC000238779084 KG Annotated Anodyne C=C1[C@H](OC(=O)[C@H](C)CC)[C@H](OC(=O)/C=C(/C)CC)[C@H]([C@@]2(C(=O)OC)CO2)[C@H]2[C@@H]1CC(=O)[C@H]2[C@H](C)OC(C)=O ZINC000238779408 KG Annotated Mild COc1ccc([C@H]2[C@H](C(=O)N3CCC=CC3=O)[C@H](c3ccc(OC)c(OC)c3)[C@H]2C(=O)N2CCC=CC2=O)cc1OC ZINC000238779538 KG Annotated Anodyne C/C=C1\C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC(=O)[C@H]1C ZINC000238779583 KG Annotated Anodyne CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000238779687 KG Annotated Anodyne C/C=C1/C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC(=O)[C@H]1C ZINC000238779785 KG Annotated Anodyne C/C(=C\c1csc(CO)n1)[C@@H]1C[C@H]2O[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000238779821 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)C[C@@]3(COC(=O)C3)CO[C@]2(C)[C@H]2CCC[C@]3(CO3)[C@@]21COC(C)=O ZINC000238779848 KG Annotated Anodyne CCCCCCCC(=O)OCC/C=C/[C@H]1O[C@@H]1[C@@H]1OC(=O)/C=C\C=C\C(=O)NC(=O)/C=C(/C)CC[C@@H]2O[C@H]2[C@H]1OC(=O)NC(C)=O ZINC000238779899 KG Annotated Mild Cc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(-c3c(C)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)c(O)c1C2=O ZINC000238780500 KG Annotated Clean C=C1[C@H]2CC(=O)[C@@H]([C@H](C)OC(C)=O)[C@H]2[C@@H]([C@]2(C(=O)OC)CO2)[C@@H](OC(=O)/C=C(\C)CC)[C@@H]1OC(=O)[C@H](C)CC ZINC000238780510 KG Annotated Mild COc1cc2cc3c(c(O)c2c(O)c1-c1c(OC)cc2cc4c(c(O)c2c1O)C(=O)C[C@@](C)(O)[C@H]4O)C(=O)C[C@@](C)(O)[C@H]3O ZINC000238780654 KG Annotated Anodyne CCO[C@@H]1O[C@@H]([C@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O ZINC000238780723 KG Annotated Anodyne COC1=C(C2=C(OC)C(=O)c3c(cc4oc(C)cc(=O)c4c3O)C2=O)C(=O)c2cc3oc(C)cc(=O)c3c(O)c2C1=O ZINC000238780740 KG Annotated Mild COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C\CO)cc4[C@@H]3CO)cc2OC)ccc1O ZINC000238780940 KG Annotated Anodyne COC(=O)Cc1cc2c3c(c4c(O)cccc4c2o1)OC1=C(C(=O)c2cccc(O)c2C1=O)[C@H]3[C@H](O)CC(=O)OC ZINC000238781200 KG Annotated Mild C=CC(C)(C)O[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@@H](C)OC(C)(C)C=C)NC(=O)[C@@H]2CSC(=N2)[C@H](CC(C)C)NC1=O ZINC000238781319 KG Annotated Mild CCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2O[C@@]2([C@H](C)C(=O)OC)C(=O)[C@@H]2[C@@H](C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]12C ZINC000238781334 KG Annotated Anodyne CC(C)[C@H]1Oc2ccc(cc2)/C=C/NC(=O)[C@@H]([C@@H](O)c2ccccc2)NC(=O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C ZINC000238781559 KG Annotated Anodyne Cc1cc(O)c2c(=O)c3c4c(=O)c5cc(C)cc(O)c5c(=O)c4c4c(=O)c5cc(C)cc(O)c5c(=O)c4c3c(=O)c2c1 ZINC000238781656 KG Annotated Bother C/C=C(\C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC/C(=C\C(=O)N(C)CCO)[C@H](C)[C@@H]3C(=O)C[C@H]2[C@@]1(C)C(=O)OC ZINC000238781835 KG Annotated Anodyne O=C1N[C@@H](Cc2cccs2)C(=O)N2[C@H]1C[C@@]1([C@]34C[C@H]5C(=O)N[C@@H](Cc6cccs6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21 ZINC000238781837 KG Annotated Anodyne CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@@H](OC(=O)CC(C)(C)OC(C)=O)[C@@]2(O)COC(=O)[C@H](OC(=O)CC(C)C)C(C)C ZINC000238781880 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@H]2[C@H](O)/C=C3\C[C@@](C)(C(=O)[C@@H](O)C(=C1C)C2(C)C)[C@H](O)C[C@H]3OC(=O)/C=C/c1ccccc1 ZINC000238782149 KG Annotated Anodyne CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(=O)C(C)C)C3=CC(=O)OC3)[C@H]1[C@H](OC(C)=O)CC[C@]21CO1 ZINC000238782206 KG Annotated Anodyne C=C(C(=O)O[C@H]1CC(=O)C([C@H]2OC(=O)C(=C)[C@@H]2CCC(C)=O)=C1C)[C@H](/C=C1/C(=O)C=C[C@]1(C)O)CCC(C)=O ZINC000238782460 KG Annotated Mild C=C(C(=O)O[C@H]1CC(=O)C([C@H]2OC(=O)C(=C)[C@@H]2CCC(C)=O)=C1C)[C@H](/C=C1\C(=O)C=C[C@]1(C)O)CCC(C)=O ZINC000238782467 KG Annotated Mild CO[C@H]1CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc1cc2 ZINC000238782530 KG Annotated Anodyne O=C(O)CCc1c(CC(=O)O)c2cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)c(O)c3nc(cc4[nH]c(cc1n2)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O ZINC000238782808 KG Annotated Bother CCCCCCCCC[C@H]1CC(=O)N[C@@H](CO)C(=O)O[C@H](CCCCCCC)CC(=O)N[C@@H](CO)C(=O)O1 ZINC000238782861 KG Annotated Mild COc1ccc([C@H]2[C@H](C(=O)N3CCC=CC3=O)[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2C(=O)N2CCC=CC2=O)cc1OC ZINC000238782958 KG Annotated Anodyne Oc1ccc([C@H]2Oc3c(cc([C@H]4c5ccc(O)c(O)c5O[C@H](c5ccc(O)cc5)[C@@H]4O)c(O)c3O)[C@@H](O)[C@@H]2O)cc1 ZINC000238783123 KG Annotated Clean COC(=O)O[C@]12C(=O)N[C@H](Cc3ccccc3)[C@H]1[C@@H](C)[C@]1(C)O[C@@H]1[C@H]2/C=C/C[C@@H](C)C(=O)[C@@](C)(O)CC(OC)OC ZINC000238783203 KG Annotated Anodyne CC[C@H]1[C@@H]2C[C@H]3C4=[N+](C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@@H]5O)N3[C@@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000238783230 KG Annotated Anodyne Oc1ccc([C@@H]2Oc3c(ccc(O)c3O)[C@H](c3cc4c(c(O)c3O)O[C@H](c3ccc(O)cc3)[C@H](O)[C@@H]4O)[C@H]2O)cc1 ZINC000238783492 KG Annotated Clean CC[C@@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1 ZINC000238783683 KG Annotated Anodyne C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C[C@](C)(O)[C@H](OC(C)=O)CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@H]1C ZINC000238783728 KG Annotated Mild COC1=C(Cl)C(=O)[C@]2(OC(=O)c3c(O)cc(C)cc3O2)[C@]2(C(=O)CO)CC(C)=C/C(=C3\C[C@H](O)[C@@H]4O[C@]4(CC=C(C)C)[C@@H]3O)[C@H]12 ZINC000238783770 KG Annotated Mild CC(C)=CCc1cc([C@@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc(O)c1O ZINC000238783977 KG Annotated Clean COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C\CO)cc4[C@H]3CO)cc2OC)ccc1O ZINC000238783991 KG Annotated Anodyne C=C([C@H](C[C@@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H](Cl)[C@@](C)(O)[C@@H](OC(C)=O)[C@H]1OC(=O)/C(C)=C\C ZINC000238784058 KG Annotated Reactive C/C=C(/C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)/C(C)=C/C ZINC000238784074 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)/C(C)=C/C ZINC000238784077 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@H](C)[C@@H](OC(=O)/C(C)=C/C)c1cc(OC)c2c(c1)OCO2 ZINC000238784080 KG Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)Oc2cccc(c2)/C=C/NC1=O ZINC000238784120 KG Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@H](C2=C(C)[C@@H](OC)CC2=O)[C@H]1CCC(C)=O ZINC000238784319 KG Annotated Mild C/C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1 ZINC000238784781 KG Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O ZINC000238784903 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C=CC2=C3CC(=O)O[C@H](C4=C[C@@H](O)OC4=O)[C@@]3(C)CC[C@H]2[C@@]2(C)C(=O)C[C@]1(C)[C@H]2CC(=O)OC ZINC000238785034 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1/C=C/C2=C3CC(=O)O[C@H](C4=C[C@@H](O)OC4=O)[C@@]3(C)CC[C@H]2[C@@]2(C)C(=O)C[C@]1(C)[C@H]2CC(=O)OC ZINC000238785037 KG Annotated Anodyne CCOC(=O)c1cc(C(=O)O[C@@H]2C[C@H]3CCN(C)[C@H]3[C@H]3c4cc5c(cc4C(=O)O[C@H]23)OCO5)c(C)nc1C ZINC000238785333 KG Annotated Anodyne COc1ccc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(CCCO)cc4[C@@H]3CO)cc2OC)cc1O ZINC000238785381 KG Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@]2(CO2)[C@H]2[C@H](OC(C)=O)[C@@H]3CCC(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C)C3(C)C ZINC000238785537 KG Annotated Anodyne C=C1[C@@H](O)[C@@H](OC(C)=O)[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](OC(C)=O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O1 ZINC000238785797 KG Annotated Mild COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C\C=O)cc4[C@@H]3CO)cc2OC)ccc1O ZINC000238786026 KG Annotated Reactive C=C1C(=O)O[C@H](C2=C(C)[C@@H](O[C@@H]3CC(=O)C([C@H]4OC(=O)C(=C)[C@@H]4CCC(C)=O)=C3C)CC2=O)[C@H]1CCC(C)=O ZINC000238786346 KG Annotated Mild Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)O[C@@H]2/C=C1/NC(=O)[C@@H](C[C@@]2(O)c3ccccc3N3C(=O)C4(CC4)N[C@@H]32)n2c1nc1ccccc1c2=O ZINC000238786658 KG Annotated Anodyne COC1=C(Cl)C(=O)[C@]2(OC(=O)c3c(O)cc(C)cc3O2)[C@@]2(C(=O)CO)CC(C)=C/C(=C3\C[C@H](O)[C@@H]4O[C@]4(CC=C(C)C)[C@@H]3O)[C@@H]12 ZINC000238786772 KG Annotated Mild CC(C)=CCc1cc([C@@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O ZINC000238786865 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](C5=CC(=O)O[C@H]5O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C ZINC000238787219 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](C5=C[C@@H](O)OC5=O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C ZINC000238787223 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](C5=C[C@@H](O)OC5=O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C ZINC000238787225 KG Annotated Anodyne O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2[C@H](C(=O)[C@H](Cc2ccc(O)c(O)c2)C(=O)O)[C@H]1c1ccc(O)c(O)c1 ZINC000238787269 KG Annotated Clean C/C=C(/C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)/C(C)=C/C ZINC000238787764 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@@H](c1cc(OC)c2c(c1)OCO2)[C@@H](C)OC(=O)[C@@](C)(O)[C@H](C)OC(=O)/C(C)=C/C ZINC000238787765 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@H](C)[C@@H](OC(=O)[C@@](C)(O)[C@H](C)OC(=O)/C(C)=C/C)c1cc(OC)c2c(c1)OCO2 ZINC000238787766 KG Annotated Anodyne C=C([C@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@H]1OC(=O)/C(C)=C/C ZINC000238787855 KG Annotated Mild C=C([C@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C/C)[C@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000238787858 KG Annotated Mild C=CC1=C(C)[C@@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000238788075 KG Annotated Anodyne COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@@H](O)CNC=O)cc1Br)[C@H]2O ZINC000238788653 KG Annotated Anodyne CC(C)=CC[C@]12O[C@H]1[C@@H](O)C=C1[C@H]3C=C(C)C[C@]4(C(=O)CO)[C@H]3C(=C(Cl)C(=O)[C@]43OC(=O)c4c(O)cc(C)cc4O3)O[C@H]12 ZINC000238788670 KG Annotated Mild C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)CC(=O)[C@@H](O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(O)C1=O ZINC000238788685 KG Annotated Mild O=C(O)c1cc(=O)c2c(O)cc3c(c2o1)[C@H](c1c(O)cc2c(c1O)C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2)[C@H](O)[C@H](c1ccc(O)c(O)c1)O3 ZINC000238788843 KG Annotated Clean CO[C@@]1(C)c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C ZINC000238788849 KG Annotated Anodyne C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)C[C@@H](O)C(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(O)C1=O ZINC000238788920 KG Annotated Mild C/C=C(/C)C(=O)O[C@@H]1[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](C5=CC(=O)O[C@H]5O)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C ZINC000238788932 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C=CC2=C3CC(=O)O[C@H](C4=CC(=O)O[C@H]4O)[C@@]3(C)CC[C@H]2[C@@]2(C)C(=O)C[C@]1(C)[C@H]2CC(=O)OC ZINC000238789227 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1/C=C/C2=C3CC(=O)O[C@H](C4=CC(=O)O[C@H]4O)[C@@]3(C)CC[C@H]2[C@@]2(C)C(=O)C[C@]1(C)[C@H]2CC(=O)OC ZINC000238789228 KG Annotated Anodyne CCCCCCCCCCCCC[C@H](CC(=O)NC(=O)/C=C1\OC(=O)N2CCC[C@H]12)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000238789359 KG Annotated Mild CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C/NC1=O ZINC000238789446 KG Annotated Anodyne COC(=O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1 ZINC000024538601 KG Annotated Anodyne COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1oc(C)c2c(C)n[nH]c(=O)c12 ZINC000024635216 KG Annotated Anodyne COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1oc(C)c2c(C)n[nH]c(=O)c12 ZINC000024635225 KG Annotated Anodyne O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1[C@@H]2C(=O)N(CCCN3CCOCC3)[C@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 ZINC000245234856 KG Annotated Anodyne O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N(CCCN1CCOCC1)[C@H]3C(=O)NC1CCCCC1 ZINC000245234857 KG Annotated Anodyne O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1[C@@H]2C(=O)N(CCCN3CCOCC3)[C@@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 ZINC000245234858 KG Annotated Anodyne CCCCN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000245234859 KG Annotated Anodyne CCCCN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C ZINC000245234860 KG Annotated Anodyne CCCCN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1C ZINC000245234861 KG Annotated Anodyne CCCCN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1C ZINC000245234862 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000245235037 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCN4CCCCC4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)c1 ZINC000245235038 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCN4CCCCC4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)c1 ZINC000245235039 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(CCN2CCCCC2)[C@H]4C(=O)NC2CCCCC2)c1 ZINC000245235040 KG Annotated Anodyne O=C(Nc1cccc(Cl)c1)[C@H]1[C@@H]2C(=O)N(CCN3CCCCC3)[C@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 ZINC000245235097 KG Annotated Anodyne O=C(Nc1cccc(Cl)c1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N(CCN1CCCCC1)[C@H]3C(=O)NC1CCCCC1 ZINC000245235099 KG Annotated Anodyne O=C(Nc1cccc(Cl)c1)[C@H]1[C@@H]2C(=O)N(CCN3CCCCC3)[C@@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 ZINC000245235101 KG Annotated Anodyne O=C(Nc1cccc(Cl)c1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(CCN2CCCCC2)C(=O)[C@H]13 ZINC000245235103 KG Annotated Anodyne CC[C@@H]1CCCCN1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245235252 KG Annotated Anodyne CC[C@@H]1CCCCN1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245235254 KG Annotated Anodyne CC[C@@H]1CCCCN1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245235257 KG Annotated Anodyne CC[C@@H]1CCCCN1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245235260 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCCC[C@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1 ZINC000245235670 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@H]3CCCC[C@@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1 ZINC000245235671 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@H]3CCCC[C@H]3C)N(Cc3ccc5c(c3)OCO5)C(=O)[C@H]24)c1 ZINC000245235672 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cc(C)cc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245235804 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cc(C)cc(C)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245235805 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245235806 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(C)cc(C)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245235807 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000245235830 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000245235831 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C ZINC000245235832 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C ZINC000245235833 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)N(CCCN(C)C)C(=O)[C@H]24)c1 ZINC000245235838 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)N(CCCN(C)C)C(=O)[C@H]24)c1 ZINC000245235839 KG Annotated Anodyne Cc1cc(C)cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)N(CCCN(C)C)C(=O)[C@H]24)c1 ZINC000245235840 KG Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000245236173 KG Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000245236174 KG Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)N(CCN3CCCCC3)C(=O)[C@H]24)cc1 ZINC000245236175 KG Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCC[C@H](C)C3)C(=O)[C@H]24)cc1 ZINC000245236248 KG Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(CCCN2CCC[C@H](C)C2)[C@H]4C(=O)NC2CCCCC2)cc1 ZINC000245236251 KG Annotated Anodyne COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(CCCN2CCC[C@@H](C)C2)[C@H]4C(=O)NC2CCCCC2)cc1 ZINC000245236253 KG Annotated Anodyne CCCCN(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245236351 KG Annotated Anodyne CCCCN(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245236352 KG Annotated Anodyne CCCCN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245236353 KG Annotated Anodyne CCCCN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245236354 KG Annotated Anodyne CC[C@@H]1CCCCN1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245236791 KG Annotated Anodyne CC[C@@H]1CCCCN1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245236792 KG Annotated Anodyne CC[C@@H]1CCCCN1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245236793 KG Annotated Anodyne CC[C@@H]1CCCCN1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245236794 KG Annotated Anodyne O=C(Nc1ccc(Br)cc1)[C@H]1[C@@H]2C(=O)N(CCN3CCCCC3)[C@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 ZINC000245236880 KG Annotated Anodyne O=C(Nc1ccc(Br)cc1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N(CCN1CCCCC1)[C@H]3C(=O)NC1CCCCC1 ZINC000245236881 KG Annotated Anodyne O=C(Nc1ccc(Br)cc1)[C@H]1[C@@H]2C(=O)N(CCN3CCCCC3)[C@@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 ZINC000245236882 KG Annotated Anodyne O=C(Nc1ccc(Br)cc1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(CCN2CCCCC2)C(=O)[C@H]13 ZINC000245236883 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCC(C)CC4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)c1 ZINC000245237346 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(CCCN2CCC(C)CC2)[C@H]4C(=O)NC2CCCCC2)c1 ZINC000245237348 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCC(C)CC4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)c1 ZINC000245237402 KG Annotated Anodyne COC(=O)C1=C(C)N=c2s/c(=C3/C(O)=Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccccc1 ZINC000002697383 KG Annotated Anodyne COC(=O)C1=C(C)N=c2s/c(=C3/C(O)=Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1ccccc1 ZINC000002697385 KG Annotated Anodyne Cc1ccc(NC(=O)Cn2cnc3sc(C(=O)N4CCC(C(N)=O)(N5CCCCC5)CC4)c(C)c3c2=O)cc1Cl ZINC000002925805 KG Annotated Anodyne COc1cc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc(OC)c1 ZINC000002928163 KG Annotated Anodyne O=C(Nc1ccc(Cl)cc1)[C@H]1[C@@H]2C(=O)N(CCN3CCCCC3)[C@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 ZINC000250013221 KG Annotated Anodyne O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N(CCN1CCCCC1)[C@H]3C(=O)NC1CCCCC1 ZINC000250013225 KG Annotated Anodyne O=C(Nc1ccc(Cl)cc1)[C@H]1[C@@H]2C(=O)N(CCN3CCCCC3)[C@@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 ZINC000250013228 KG Annotated Anodyne O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(CCN2CCCCC2)C(=O)[C@H]13 ZINC000250013231 KG Annotated Anodyne CN(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000250362103 KG Annotated Anodyne CN(C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000250362104 KG Annotated Anodyne CN(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000250362105 KG Annotated Anodyne CCOc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(Cc2cccnc2)[C@H]4C(=O)NC2CCCCC2)cc1 ZINC000253481470 KG Annotated Anodyne CCOc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4cccnc4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)cc1 ZINC000253481471 KG Annotated Anodyne CCOc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4cccnc4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)cc1 ZINC000253481472 KG Annotated Anodyne CCOCCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000253481582 KG Annotated Anodyne CCOCCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000253481583 KG Annotated Anodyne CCOCCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000253481584 KG Annotated Anodyne CCOCCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000253481585 KG Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1Cl ZINC000253482728 KG Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1Cl ZINC000253482729 KG Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1Cl ZINC000253482730 KG Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(Cc2cccnc2)[C@H]4C(=O)NC2CCCCC2)cc1 ZINC000253483005 KG Annotated Anodyne CC(C)c1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCOCC4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)cc1 ZINC000253483437 KG Annotated Anodyne CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)NC2CCCCC2)cc1 ZINC000253483438 KG Annotated Anodyne CC(C)c1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCOCC4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)cc1 ZINC000253483439 KG Annotated Anodyne C[C@H]1C[C@@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@@]1(C)CC[C@@H]2[C@H](CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]24C)[C@@]1(C)[C@H]3O ZINC000253593463 KG Annotated Anodyne C[C@H]1C[C@@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@@H]1[C@@]1(C)CC[C@@H]2[C@H](CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]24C)[C@@]1(C)[C@H]3O ZINC000253593464 KG Annotated Anodyne C[C@H]1C[C@@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@@]1(C)CC[C@@H]2[C@H](CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]24C)[C@@]1(C)[C@H]3O ZINC000253593465 KG Annotated Anodyne C[C@H]1C[C@@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@@H]1[C@@]1(C)CC[C@@H]2[C@H](CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]24C)[C@@]1(C)[C@H]3O ZINC000253593467 KG Annotated Anodyne CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@@H]2[C@H]3[C@@H]4[C@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@@]4([C@@H]12)[C@](C)(O5)[C@@H]3O ZINC000253598549 KG Annotated Anodyne CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@@H]2[C@H]3[C@@H]4[C@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@@]4([C@H]12)[C@](C)(O5)[C@@H]3O ZINC000253598550 KG Annotated Anodyne CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@@H]2[C@H]3[C@@H]4[C@]5(C)CC[C@@H]6[C@H](C)C(=O)O[C@@H]6[C@@]4([C@H]12)[C@](C)(O5)[C@@H]3O ZINC000253598552 KG Annotated Anodyne CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@@H]2[C@H]3[C@@H]4[C@]5(C)CC[C@@H]6[C@H](C)C(=O)O[C@@H]6[C@@]4([C@@H]12)[C@](C)(O5)[C@@H]3O ZINC000253598553 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000253621042 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000253621043 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000253621044 KG Annotated Anodyne CCN(CC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000253621045 KG Annotated Anodyne CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2OCC[C@@H](/C=C/[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](OC)[C@H]1O ZINC000253632550 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCNc2ccc(OC(C)=O)cc2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000253632705 KG Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000253633361 KG Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000253633364 KG Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000253633367 KG Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000253633369 KG Annotated Mild C#CCO[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C ZINC000253633566 KG Annotated Mild C#CCO[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C ZINC000253633570 KG Annotated Mild CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@](C)=O)cc4)COC[C@@H]3[C@H]2c2ccc([S@@](C)=O)cc2)CC1 ZINC000253633884 KG Annotated Anodyne CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@](C)=O)cc4)COC[C@@H]3[C@H]2c2ccc([S@](C)=O)cc2)CC1 ZINC000253633888 KG Annotated Anodyne CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253634107 KG Annotated Clean CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253634108 KG Annotated Clean CC[N@@+]1([O-])C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(OC(C)=O)[C@@H](OC)C[C@@](OC(C)=O)([C@H]5[C@H]6OC(=O)c5ccccc5)[C@@H]([C@H](OC)[C@H]23)[C@H]41 ZINC000253634404 KG Annotated Bother CC[N@+]1([O-])C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(OC(C)=O)[C@@H](OC)C[C@@](OC(C)=O)([C@H]5[C@H]6OC(=O)c5ccccc5)[C@@H]([C@H](OC)[C@H]23)[C@H]41 ZINC000253634406 KG Annotated Bother CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@H](N(C)C)[C@H](O[C@@H]2C[C@@H]4O[C@@H]5CC(=O)[C@H](C)O[C@@H]5O[C@H]4[C@H](C)O2)[C@H](C)O1)C(=O)c1ccccc1C3=O ZINC000253635160 KG Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@H](N(C)C)[C@H](O[C@@H]2C[C@@H]4O[C@@H]5CC(=O)[C@H](C)O[C@@H]5O[C@H]4[C@@H](C)O2)[C@H](C)O1)C(=O)c1ccccc1C3=O ZINC000253635169 KG Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@H](N(C)C)[C@H](O[C@@H]2C[C@@H]4O[C@@H]5CC(=O)[C@H](C)O[C@@H]5O[C@@H]4[C@@H](C)O2)[C@H](C)O1)C(=O)c1ccccc1C3=O ZINC000253635176 KG Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@H](N(C)C)[C@H](O[C@@H]2C[C@@H]4O[C@@H]5CC(=O)[C@H](C)O[C@@H]5O[C@@H]4[C@H](C)O2)[C@H](C)O1)C(=O)c1ccccc1C3=O ZINC000253635183 KG Annotated Clean COCCOCO[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C ZINC000253635936 KG Annotated Anodyne COCCOCO[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C ZINC000253635941 KG Annotated Anodyne O=C(NNC(=O)[C@@H]1CC[C@@H](CNS(=O)(=O)c2ccc(Br)cc2)CC1)c1cccs1 ZINC000253637030 KG Annotated Reactive C[N@@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[N@@+]4(C)CCCC[C@H]4CO)cc2C3=O)CCCC[C@@H]1CO ZINC000253637310 KG Annotated Clean C[N@@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[N@@+]4(C)CCCC[C@@H]4CO)cc2C3=O)CCCC[C@@H]1CO ZINC000253637312 KG Annotated Clean C[N@@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[N@@+]4(C)CCCC[C@@H]4CO)cc2C3=O)CCCC[C@H]1CO ZINC000253637314 KG Annotated Clean C[N@@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[N@@+]4(C)CCCC[C@H]4CO)cc2C3=O)CCCC[C@H]1CO ZINC000253637316 KG Annotated Clean CN(CCCNCC1=N[C@@H]2[C@H](C=C1)N(C)c1ncccc1N2C)CCCNCc1ccc2c(n1)N(C)c1cccnc1N2C ZINC000253637339 KG Annotated Clean CN(CCCNCC1=N[C@H]2[C@H](C=C1)N(C)c1cccnc1N2C)CCCNCc1ccc2c(n1)N(C)c1ncccc1N2C ZINC000253637436 KG Annotated Clean CN(CCCNCC1=N[C@@H]2[C@H](C=C1)N(C)c1cccnc1N2C)CCCNCc1ccc2c(n1)N(C)c1ncccc1N2C ZINC000253637437 KG Annotated Clean COc1ccc(CN(C)c2nc(NC[C@H](C)O)nc3c(N(C)Cc4ccc(OC)cc4)nc(NC[C@H](C)O)nc23)cc1 ZINC000253637515 KG Annotated Anodyne CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@H](C)OC(C)=O ZINC000253637552 KG Annotated Anodyne CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@H](C)OC(C)=O ZINC000253637556 KG Annotated Anodyne Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)C(C)C)c1=O ZINC000253638958 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)C(C)C)c1=O ZINC000253638959 KG Annotated Reactive O=C1NC(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@H](O)[C@@H]1O ZINC000253640498 KG Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253640508 KG Annotated Bother CCCCC(=O)OCC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253645501 KG Annotated Clean CCCCC(=O)OCC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253645503 KG Annotated Clean CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3[C@H]([C@H](O)C[C@]21C)[C@]1(C)C=CC(=O)C=C1C[C@H]3Br ZINC000253646326 KG Annotated Reactive CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3[C@H]([C@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Br ZINC000253646329 KG Annotated Reactive CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3[C@H]([C@H](O)C[C@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Br ZINC000253646330 KG Annotated Reactive CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3[C@H]([C@H](O)C[C@@]21C)[C@]1(C)C=CC(=O)C=C1C[C@H]3Br ZINC000253646331 KG Annotated Reactive CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1 ZINC000253646332 KG Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc(Cl)cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000253652270 KG Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc(Cl)cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O ZINC000253652280 KG Annotated Clean COc1cc([C@@H]2SC[C@@H]3C(=O)N4[C@H](CS[C@H]4c4cc(OC)c(OC)c(OC)c4)C(=O)N32)cc(OC)c1OC ZINC000253654682 KG Annotated Anodyne COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N([C@H](C)c3cnc[nH]3)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000253656180 KG Annotated Mild C[C@@H]1C[C@@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@H]6C(C)(C)[C@@H](O[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O ZINC000253660077 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)OCC2=CCC(C)(C)CC2=O)[C@H](O)[C@@H](C)O1 ZINC000253663509 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)OCC2=CCC(C)(C)CC2=O)[C@@H](O)[C@H](C)O1 ZINC000253663514 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)OCC2=CCC(C)(C)CC2=O)[C@H](O)[C@H](C)O1 ZINC000253663517 KG Annotated Mild COCCNc1nccc(-c2[nH]c([C@@H]3OC[C@](C)(C(=O)NCC4CC4)CO3)nc2-c2ccc(F)cc2)n1 ZINC000253664422 KG Annotated Anodyne C[C@H](CC[C@@](C)(O)C(C)(C)C)[C@@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2O)C(C)(C)[C@@H]1CC3 ZINC000253664533 KG Annotated Anodyne C[C@H](CC[C@](C)(O)C(C)(C)C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2O)C(C)(C)[C@@H]1CC3 ZINC000253664536 KG Annotated Anodyne C[C@H](CC[C@](C)(O)C(C)(C)C)[C@@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2O)C(C)(C)[C@@H]1CC3 ZINC000253664537 KG Annotated Anodyne C[C@H](CC[C@@](C)(O)C(C)(C)C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2O)C(C)(C)[C@@H]1CC3 ZINC000253664540 KG Annotated Anodyne COc1cc(C2C(C(=O)N3CCC=CC3=O)[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2C(=O)N2CCC=CC2=O)cc(OC)c1OC ZINC000253665247 KG Annotated Anodyne C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8c(nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]31O)C[C@@H]1CC[C@H]3C4=C[C@@H]5O[C@]6(O[C@](C)(CO)C[C@H]6O)[C@@H](C)[C@]5(O)[C@@]4(C)[C@H](O)C[C@@H]3[C@@]1(C)C8)O[C@](C)(CO)C[C@H]2O ZINC000253665864 KG Annotated Anodyne CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@H]12 ZINC000253667976 KG Annotated Anodyne CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(OCCCN4CCN(c5cccc(Cl)c5)CC4)C(=O)[C@H]31)[C@H](C)C2 ZINC000253667984 KG Annotated Anodyne CO[C@H]1[C@H](O)CO[C@@H](O[C@H]2C[C@H]3C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@@H]4O[C@@H](C[C@H](O[C@@H]5OC[C@@H](OC)[C@H](OC)[C@H]5OC)[C@H]4C)C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@H](O3)[C@@H]2C)[C@@H]1OC ZINC000253669840 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@@]1(C)O[C@H]14 ZINC000253671921 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@@]1(C)O[C@H]14 ZINC000253671928 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@@]1(C)O[C@H]14 ZINC000253671934 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@@]1(C)O[C@H]14 ZINC000253671941 KG Annotated Anodyne O=C(c1ccc([N+](=O)[O-])o1)N1CCCN(CC[C@@]23O[C@@]4(CCN5CCCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@@H]5[C@H]6C[C@@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)CC1 ZINC000253676373 KG Annotated Bother O=C(c1ccc([N+](=O)[O-])o1)N1CCCN(CC[C@]23O[C@@]4(CCN5CCCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@H]2[C@H]3[C@H]4[C@H]62)CC1 ZINC000253676378 KG Annotated Bother O=C(c1ccc([N+](=O)[O-])o1)N1CCCN(CC[C@@]23O[C@]4(CCN5CCCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@H]5[C@@H]2[C@@H]2[C@@H]6C[C@@H]([C@H]25)[C@@H]4[C@@H]63)CC1 ZINC000253676381 KG Annotated Bother O=C(c1ccc([N+](=O)[O-])o1)N1CCCN(CC[C@]23O[C@@]4(CCN5CCCN(C(=O)c6ccc([N+](=O)[O-])o6)CC5)[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@@H]2[C@@H]6[C@@H]4[C@@H]23)CC1 ZINC000253676383 KG Annotated Bother CS(=O)(=O)NC(=O)[C@H]1C[C@@]2(c3ccc(F)cc3)N[C@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 ZINC000253677783 KG Annotated Anodyne CS(=O)(=O)NC(=O)[C@@H]1C[C@@]2(c3ccc(F)cc3)N[C@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 ZINC000253677794 KG Annotated Anodyne Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H](N)C(C)C)c1=O ZINC000253680334 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H](N)C(C)C)c1=O ZINC000253680344 KG Annotated Reactive COc1cc2c(O[C@@H]3OC[C@H](OC)[C@H](OC)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000253681817 KG Annotated Anodyne COc1cc2c(O[C@@H]3OC[C@H](OC)[C@@H](OC)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000253681823 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253681844 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000253681850 KG Annotated Anodyne CCOC(=O)c1ccc(N2C(=O)/C(=C/c3cccs3)N=C2S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000253682345 KG Annotated Anodyne CCOC(=O)c1ccc(N2C(=O)/C(=C/c3cccs3)N=C2S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000253682350 KG Annotated Anodyne CCOC(=O)c1ccc(N2C(=O)/C(=C/c3cccs3)N=C2S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000253682354 KG Annotated Anodyne CCOC(=O)c1ccc(N2C(=O)/C(=C/c3cccs3)N=C2S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000253682358 KG Annotated Anodyne CN1CCN(c2nc(NN=Cc3cc(I)ccc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000253684871 KG Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C ZINC000253685379 KG Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C ZINC000253685392 KG Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000253685402 KG Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C ZINC000253685409 KG Annotated Mild CCC(=O)NCCOCCOC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253685457 KG Annotated Clean CCC(=O)NCCOCCOC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253685467 KG Annotated Clean CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000253685865 KG Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1 ZINC000253685872 KG Annotated Anodyne C[N@@+]1(CCC(=O)Nc2ccc(NC(=O)CC[N@@+]3(C)CCCC[C@H]3CO)c3c2C(=O)c2ccccc2C3=O)CCCC[C@@H]1CO ZINC000253687541 KG Annotated Clean C[N@@+]1(CCC(=O)Nc2ccc(NC(=O)CC[N@@+]3(C)CCCC[C@@H]3CO)c3c2C(=O)c2ccccc2C3=O)CCCC[C@@H]1CO ZINC000253687550 KG Annotated Clean C[N@@+]1(CCC(=O)Nc2ccc(NC(=O)CC[N@@+]3(C)CCCC[C@@H]3CO)c3c2C(=O)c2ccccc2C3=O)CCCC[C@H]1CO ZINC000253687562 KG Annotated Clean C[N@@+]1(CCC(=O)Nc2ccc(NC(=O)CC[N@@+]3(C)CCCC[C@H]3CO)c3c2C(=O)c2ccccc2C3=O)CCCC[C@H]1CO ZINC000253687572 KG Annotated Clean COc1ccc(CN(C)c2nc(NC[C@H](C)O)nc3c(N(C)Cc4ccc(OC)c(OC)c4)nc(NC[C@H](C)O)nc23)cc1OC ZINC000253688742 KG Annotated Anodyne COC[C@H]1O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)[C@H]2O[C@H]2[C@@H]1OC ZINC000253690212 KG Annotated Mild CO[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C ZINC000253691575 KG Annotated Anodyne CO[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C ZINC000253691581 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253691823 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253691830 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253691837 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCCCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253693524 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCCCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253693534 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCCCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253693546 KG Annotated Clean NC[C@@H]1O[C@H](n2c3cc(F)c(F)cc3c3c4c(c5c6cc(F)c(F)cc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@@H](O)C1(F)F ZINC000253694548 KG Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253695120 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253695132 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253695144 KG Annotated Clean CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(OC(C)=O)cc2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000253696840 KG Annotated Mild CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253697467 KG Annotated Clean CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253697481 KG Annotated Clean C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000253699117 KG Annotated Anodyne C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000253699127 KG Annotated Anodyne C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000253699139 KG Annotated Anodyne C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000253699148 KG Annotated Anodyne CNC(=O)N(C)C(=O)O[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C ZINC000253701867 KG Annotated Anodyne CNC(=O)N(C)C(=O)O[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@]21C(=O)N4C ZINC000253701876 KG Annotated Anodyne C[C@@H]1O[C@H](CC(=O)N(CC(=O)N[C@H](CCC(=O)O)C(=O)O)[C@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000253704987 KG Annotated Anodyne C[C@@H]1O[C@H](CC(=O)N(CC(=O)N[C@H](CCC(=O)O)C(=O)O)[C@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O ZINC000253704989 KG Annotated Anodyne C[C@@H]1O[C@H](CC(=O)N(CC(=O)N[C@H](CCC(=O)O)C(=O)O)[C@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253704991 KG Annotated Anodyne C[C@@H]1O[C@H](CC(=O)N(CC(=O)N[C@H](CCC(=O)O)C(=O)O)[C@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O ZINC000253704993 KG Annotated Anodyne C[C@@H]1O[C@H](C[C@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000253708699 KG Annotated Anodyne C[C@@H]1O[C@H](C[C@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000253708706 KG Annotated Anodyne C[C@@H]1O[C@H](C[C@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253708715 KG Annotated Anodyne C[C@@H]1O[C@H](C[C@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@H](O)[C@@H](O)[C@H]1O ZINC000253708722 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253710391 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253710397 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253710401 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@H](C)[C@H](C[C@@H]2C[C@H](O)[C@H](C[C@@H]3CCC(=O)[C@H](C)O3)CO2)[C@H](O)[C@@H]1I ZINC000253754166 KG Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@H](C)[C@H](C[C@@H]2C[C@H](O)[C@H](C[C@@H]3CCC(=O)[C@H](C)O3)CO2)[C@H](O)[C@H]1I ZINC000253754176 KG Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@H](C)[C@H](C[C@@H]2C[C@H](O)[C@H](C[C@@H]3CCC(=O)[C@H](C)O3)CO2)[C@@H](O)[C@H]1I ZINC000253754186 KG Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@H](C)[C@H](C[C@@H]2C[C@H](O)[C@H](C[C@@H]3CCC(=O)[C@H](C)O3)CO2)[C@@H](O)[C@@H]1I ZINC000253754198 KG Annotated Reactive O=C(NCC(F)(F)F)[C@@H]1CN(CC2=C[C@H]3C=CS[C@@H]3S2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O ZINC000253756964 KG Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(CC2=C[C@@H]3C=CS[C@H]3S2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O ZINC000253756974 KG Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2C[C@](O)([C@@H](C)OC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O ZINC000253805256 KG Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)([C@@H](C)OC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@H]1O ZINC000253805262 KG Annotated Clean C[N@+](CCNC(=O)CNC(=O)CNC(=O)C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCCC1)(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1 ZINC000253809550 KG Annotated Mild C[N@@+](CCNC(=O)CNC(=O)CNC(=O)C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCCC1)(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1 ZINC000253809557 KG Annotated Mild CCC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@H](C[C@]1(C)OC(C)=O)[C@H](OC(=O)c1ccccc1)C4=O ZINC000253839239 KG Annotated Anodyne CCC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)c1ccccc1)C4=O ZINC000253839243 KG Annotated Anodyne CCC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)c1ccccc1)C4=O ZINC000253839247 KG Annotated Anodyne CCCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253848586 KG Annotated Clean CCCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253848590 KG Annotated Clean CCCCO[C@H]1O[C@@H](COC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCC ZINC000253850992 KG Annotated Anodyne CCCCO[C@H]1O[C@@H](COC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@@H]1OC(=O)CCCC ZINC000253850996 KG Annotated Anodyne CCCCO[C@H]1O[C@@H](COC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCC ZINC000253850999 KG Annotated Anodyne CCCCO[C@H]1O[C@@H](COC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@@H]1OC(=O)CCCC ZINC000253851003 KG Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000253855706 KG Annotated Mild in-vitro COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](O)[C@H](C[C@@H]2C[C@H](O)[C@H](C[C@@H]3CCC(=O)[C@@H](C)O3)CO2)[C@@H](C)O1 ZINC000253856375 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](O)[C@H](C[C@@H]2C[C@H](O)[C@H](C[C@@H]3CCC(=O)[C@@H](C)O3)CO2)[C@H](C)O1 ZINC000253856379 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](O)[C@H](C[C@@H]2C[C@H](O)[C@H](C[C@@H]3CCC(=O)[C@H](C)O3)CO2)[C@@H](C)O1 ZINC000253856381 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](O)[C@H](C[C@@H]2C[C@H](O)[C@H](C[C@@H]3CCC(=O)[C@H](C)O3)CO2)[C@H](C)O1 ZINC000253856383 KG Annotated Clean CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N[C@H]2C[C@H](C)[C@@H]3SC[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O ZINC000253861509 KG Annotated Anodyne CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N[C@H]2C[C@@H](C)[C@@H]3SC[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C)N3C2=O ZINC000253861512 KG Annotated Anodyne COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4[C@H](O)CO[C@@H]5C=CC=C[C@@H]54)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1 ZINC000253861624 KG Annotated Anodyne COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4[C@H](O)CO[C@@H]5C=CC=C[C@H]54)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1 ZINC000253861630 KG Annotated Anodyne COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4[C@H](O)CO[C@H]5C=CC=C[C@@H]54)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1 ZINC000253861636 KG Annotated Anodyne C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@H]12 ZINC000253880700 KG Annotated Mild CC(C)[C@@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCc1ccccc1 ZINC000253898264 KG Annotated Mild CC(C)[C@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CCCCc1ccccc1 ZINC000253898269 KG Annotated Mild C=C1C(=O)O[C@H]2[C@@H]1CC[C@@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@@H]21 ZINC000253921182 KG Annotated Mild C=C1C(=O)O[C@H]2[C@@H]1CC[C@@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@H]21 ZINC000253921185 KG Annotated Mild C=C1C(=O)O[C@H]2[C@@H]1CC[C@@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@H]21 ZINC000253921188 KG Annotated Mild C=C1C(=O)O[C@H]2[C@@H]1CC[C@@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@@H]21 ZINC000253921191 KG Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/c1ccccc1 ZINC000253930104 KG Annotated Mild C=C(C)[C@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C=C[C@@]4(C)[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/c1ccccc1 ZINC000253930107 KG Annotated Mild C=C1NC(=O)[C@H](C)[C@H](CC[C@H](C)C(=O)/C=C/C(C)=C/C[C@H](C)CCCCCCC)OC(=O)[C@H](C[C@H](OS(=O)(=O)O)C(N)=O)NC(=O)[C@@H](C)CNC1=O ZINC000253952067 KG Annotated Mild in-vivo C=C1NC(=O)[C@H](C)[C@H](CC[C@H](C)C(=O)/C=C/C(C)=C/C[C@@H](C)CCCCCCC)OC(=O)[C@H](C[C@H](OS(=O)(=O)O)C(N)=O)NC(=O)[C@@H](C)CNC1=O ZINC000253952069 KG Annotated Mild in-vivo CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000253953365 KG Annotated Mild COC(=O)C[C@@H]1CC[C@](CCCCCOC(=O)NCCCCNC(=O)OCCOCCOC(=O)NCCCC[C@@H]2CC[C@@H]3NC(=O)N[C@H]32)(OC)OO1 ZINC000253975173 KG Annotated Reactive COC(=O)C[C@@H]1CC[C@](CCCCCOC(=O)NCCCCNC(=O)OCCOCCOC(=O)NCCCC[C@@H]2CC[C@H]3NC(=O)N[C@@H]23)(OC)OO1 ZINC000253975178 KG Annotated Reactive CO[C@H](C[C@H](C)[C@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@]1(O)[C@H](C)C(=O)N(C)[C@@]12C(=O)O[C@H]2C ZINC000253975443 KG Annotated Anodyne CO[C@H](C[C@H](C)[C@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@]1(O)[C@H](C)C(=O)N(C)[C@]12C(=O)O[C@H]2C ZINC000253975449 KG Annotated Anodyne CO[C@H](C[C@H](C)[C@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@]1(O)[C@H](C)C(=O)N(C)[C@@]12C(=O)O[C@@H]2C ZINC000253975453 KG Annotated Anodyne CO[C@H](C[C@H](C)[C@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@]1(O)[C@H](C)C(=O)N(C)[C@]12C(=O)O[C@@H]2C ZINC000253975457 KG Annotated Anodyne COCC1=C2c3ccccc3[C@H](C[N+](=O)[O-])C(C(=O)OC)(C(=O)OC)C[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1 ZINC000253986716 KG Annotated Bother COCC1=C2c3ccccc3[C@H](C[N+](=O)[O-])C(C(=O)OC)(C(=O)OC)C[C@@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1 ZINC000253986718 KG Annotated Bother C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000253991843 KG Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)C5=CC[C@@]6(C)CCC(C)(C)C[C@H]6[C@]5(C)CC[C@@H]43)C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000253995376 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000254004779 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000254004787 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000254004793 KG Annotated Mild C[C@@H]1C[C@@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 ZINC000254010058 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@H](CO)N(C(=O)Nc2ccc(C(F)(F)F)cc2)C3=N1 ZINC000254013368 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@H](CO)N(C(=O)Nc2ccc(C(F)(F)F)cc2)C3=N1 ZINC000254013377 KG Annotated Anodyne CCN1C(=O)[C@@H]2CC[C@@H]3C(=NOC[C@@H]4O[C@H](c5ccccc5)C=C[C@@H]4Oc4ccc(OC)cc4)C[C@H](O)[C@H](O)[C@H]3[C@H]2C1=O ZINC000254016141 KG Annotated Mild CCN1C(=O)[C@@H]2CC[C@@H]3C(=NOC[C@@H]4O[C@H](c5ccccc5)C=C[C@@H]4Oc4ccc(OC)cc4)C[C@H](O)[C@H](O)[C@@H]3[C@H]2C1=O ZINC000254016150 KG Annotated Mild CCN1C(=O)[C@@H]2[C@@H](CC[C@@H]3C(=NOC[C@@H]4O[C@H](c5ccccc5)C=C[C@@H]4Oc4ccc(OC)cc4)C[C@H](O)[C@H](O)[C@H]32)C1=O ZINC000254016159 KG Annotated Mild CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)C(=NOC[C@@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc(OC)cc1)C[C@H](O)[C@@H]3O ZINC000254016167 KG Annotated Mild CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@H]4O[C@H](C)O[C@H]4[C@@H]2O)[C@]13C(=O)O ZINC000254025946 KG Annotated Mild CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@H]4O[C@@H](C)O[C@H]4[C@@H]2O)[C@]13C(=O)O ZINC000254025950 KG Annotated Mild Cn1cncc1CN1C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)C[C@H]2CC(C#N)=CC=C21 ZINC000254026022 KG Annotated Reactive Cn1cncc1CN1C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)C[C@H]2CC(C#N)=CC=C21 ZINC000254026031 KG Annotated Reactive OCC12C3[N@](Cc4ccccc4)C4C5(CO)C([N@](Cc6ccccc6)C1C3(CO)[C@H]5c1ccc(O)cc1)C4(CO)[C@H]2c1ccc(O)cc1 ZINC000254026048 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCCCC4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)c1 ZINC000254043140 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCCN4CCCCC4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)c1 ZINC000254043146 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(CCCN2CCCCC2)[C@H]4C(=O)NC2CCCCC2)c1 ZINC000254043151 KG Annotated Anodyne COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=NOCC[C@@H]3C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O3)[C@H]2O)c1 ZINC000254044917 KG Annotated Mild COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=NOCC[C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)[C@H]2O)c1 ZINC000254044927 KG Annotated Mild COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=NOCC[C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)[C@@H]2O)c1 ZINC000254044934 KG Annotated Mild COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=NOCC[C@@H]3C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O3)[C@@H]2O)c1 ZINC000254044942 KG Annotated Mild CCN1C(=O)[C@@H]2[C@@H](CC[C@@H]3C(=NO[C@H](C)c4cc(-c5c(C)cc(C)cc5C)no4)C[C@H](O)[C@H](O)[C@H]32)C1=O ZINC000254045475 KG Annotated Mild CCN1C(=O)[C@@H]2CC[C@@H]3C(=NO[C@H](C)c4cc(-c5c(C)cc(C)cc5C)no4)C[C@H](O)[C@H](O)[C@H]3[C@H]2C1=O ZINC000254045481 KG Annotated Mild CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)C(=NO[C@H](C)c1cc(-c2c(C)cc(C)cc2C)no1)C[C@H](O)[C@@H]3O ZINC000254045486 KG Annotated Mild CCN1C(=O)[C@@H]2CC[C@@H]3C(=NO[C@H](C)c4cc(-c5c(C)cc(C)cc5C)no4)C[C@H](O)[C@H](O)[C@@H]3[C@H]2C1=O ZINC000254045490 KG Annotated Mild COC(=O)C1=C(C(=O)OC)[C@H]2N(CC=C(C)C)c3ccccc3[C@]23CCC(=O)N(CCc2ccccn2)C3=N1 ZINC000254051031 KG Annotated Anodyne Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(O[C@H]2C[C@@H](O)[C@H](O[C@H]4C[C@@H](O[C@H]5CC[C@H](O[C@H]6C[C@@H](O)[C@H](O[C@H]7C[C@@H](O)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)[C@@H](C)O2)ccc(O)c1C3=O ZINC000254051200 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCCCCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000254057962 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCCCCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000254057963 KG Annotated Clean O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3cccnc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@@H]2C=CC=C[C@@H]21 ZINC000254058082 KG Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3cccnc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@@H]2C=CC=C[C@H]21 ZINC000254058084 KG Annotated Anodyne COC(=O)[C@]12O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@@H]1Oc1nc(=O)ccn12 ZINC000254073956 KG Annotated Reactive COC(=O)[C@]12O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@H]1Oc1nc(=O)ccn12 ZINC000254073960 KG Annotated Reactive COC(=O)[C@]12O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@H]1Oc1nc(=O)ccn12 ZINC000254073963 KG Annotated Reactive C/C(=C/CC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C)CO ZINC000254078491 KG Annotated Anodyne CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccc(Br)cc3)[C@@H](OC(=O)c3ccc(Br)cc3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000254080619 KG Annotated Anodyne CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccc(Br)cc3)[C@@H](OC(=O)c3ccc(Br)cc3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000254080620 KG Annotated Anodyne CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccc(Br)cc3)[C@@H](OC(=O)c3ccc(Br)cc3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000254080621 KG Annotated Anodyne CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccc(Br)cc3)[C@@H](OC(=O)c3ccc(Br)cc3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000254080622 KG Annotated Anodyne O=c1ccn([C@@H]2O[C@H](CO[C@@H]3CCCCO3)[C@H](O[C@@H]3CCCCO3)[C@H]2O[C@H]2CCCCO2)c(=O)n1-c1ccccc1 ZINC000254081259 KG Annotated Anodyne O=c1ccn([C@@H]2O[C@H](CO[C@@H]3CCCCO3)[C@H](O[C@@H]3CCCCO3)[C@H]2O[C@@H]2CCCCO2)c(=O)n1-c1ccccc1 ZINC000254081261 KG Annotated Anodyne O=c1ccn([C@@H]2O[C@H](CO[C@@H]3CCCCO3)[C@H](O[C@@H]3CCCCO3)[C@@H]2O[C@@H]2CCCCO2)c(=O)n1-c1ccccc1 ZINC000254081263 KG Annotated Anodyne O=c1ccn([C@@H]2O[C@H](CO[C@@H]3CCCCO3)[C@H](O[C@@H]3CCCCO3)[C@@H]2O[C@H]2CCCCO2)c(=O)n1-c1ccccc1 ZINC000254081265 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](N2C(S)=C(C#N)[C@H](c3ccco3)C(C(C)=O)=C2c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254091625 KG Annotated Reactive CC(=O)OC[C@@H]1O[C@H](N2C(S)=C(C#N)[C@H](c3ccco3)C(C(C)=O)=C2c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254091630 KG Annotated Reactive CC(=O)OC[C@@H]1O[C@H](N2C(S)=C(C#N)[C@H](c3ccco3)C(C(C)=O)=C2c2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254091632 KG Annotated Reactive CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCS(=O)(=O)CC4)cc32)CC1 ZINC000254092997 KG Annotated Anodyne COc1c(C)cc2c(c1O)[C@H]1N[C@@H](C2)[C@H](O)N2[C@@H]1[C@H]1SC[C@@]3(NCCC4=C3N[C@H]3C=CC=C[C@H]43)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3 ZINC000254093206 KG Annotated Clean COc1c(C)cc2c(c1O)[C@H]1N[C@@H](C2)[C@H](O)N2[C@@H]1[C@H]1SC[C@@]3(NCCC4=C3N[C@H]3C=CC=C[C@@H]43)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3 ZINC000254093214 KG Annotated Clean COc1c(C)cc2c(c1O)[C@H]1N[C@@H](C2)[C@H](O)N2[C@@H]1[C@H]1SC[C@@]3(NCCC4=C3N[C@@H]3C=CC=C[C@H]43)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3 ZINC000254093220 KG Annotated Clean COc1c(C)cc2c(c1O)[C@H]1N[C@@H](C2)[C@H](O)N2[C@@H]1[C@H]1SC[C@@]3(NCCC4=C3N[C@@H]3C=CC=C[C@@H]43)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3 ZINC000254093225 KG Annotated Clean CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCNC(=O)C4)cc32)CC1 ZINC000254093903 KG Annotated Anodyne Cc1ccc(S(=O)(=O)O[C@H]2[C@H](C(c3cc(O)c4c(c3O)C(=O)c3ccccc3C4=O)c3cc(O)c4c(c3O)C(=O)c3ccccc3C4=O)O[C@@H](O)[C@H]2O)cc1 ZINC000254094571 KG Annotated Mild Cc1ccc(S(=O)(=O)O[C@H]2[C@H](C(c3cc(O)c4c(c3O)C(=O)c3ccccc3C4=O)c3cc(O)c4c(c3O)C(=O)c3ccccc3C4=O)O[C@H](O)[C@H]2O)cc1 ZINC000254094580 KG Annotated Mild CCCCCO[C@H](CN1C(=O)N(C[C@H](COCCCC)OC(N)=O)C(=O)[C@](CC)(c2ccccc2)C1=O)OC(N)=O ZINC000254101099 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](n2c(C)c(C(C)=O)c(-c3ccco3)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254112333 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c(C)c(C(C)=O)c(-c3ccco3)c(C#N)c2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254112337 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c(C)c(C(C)=O)c(-c3ccco3)c(C#N)c2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254112344 KG Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C ZINC000254119806 KG Annotated Mild in-man endogenous CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C ZINC000254119809 KG Annotated Mild in-man endogenous CN1CCN(CCC(=O)N[C@H]2C[C@@]3(N4CCN(C)CC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 ZINC000254121276 KG Annotated Anodyne CN1CCN(CCC(=O)N[C@@H]2C[C@@]3(N4CCN(C)CC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 ZINC000254121283 KG Annotated Anodyne COC(=O)N1C[C@]2(CO)[C@H]3C(C(=O)Nc4ccccc4Br)=CC[C@H]2[C@@H](Br)[C@H]31 ZINC000254130619 KG Annotated Reactive COC(=O)N1C[C@]2(CO)[C@H]3C(C(=O)Nc4ccccc4Br)=CC[C@H]2[C@H](Br)[C@H]31 ZINC000254130621 KG Annotated Reactive CC(=O)OC[C@@H]1O[C@H](N2C(C)=C(C(C)=O)[C@H](c3ccc(Cl)cc3)C(C#N)=C2S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254133166 KG Annotated Reactive CC(=O)OC[C@@H]1O[C@H](N2C(C)=C(C(C)=O)[C@H](c3ccc(Cl)cc3)C(C#N)=C2S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254133172 KG Annotated Reactive CC(=O)OC[C@@H]1O[C@H](N2C(C)=C(C(C)=O)[C@H](c3ccc(Cl)cc3)C(C#N)=C2S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254133177 KG Annotated Reactive CO[C@]12O[C@H]3C[C@@]4(C)C(=C[C@H]3O[C@@H](O[C@H](C)[C@H]1O)[C@@H]2O)CC[C@H]1[C@H]4CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O ZINC000254134255 KG Annotated Anodyne CO[C@]12O[C@H]3C[C@@]4(C)C(=C[C@H]3O[C@@H](O[C@H](C)[C@@H]1O)[C@@H]2O)CC[C@H]1[C@H]4CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O ZINC000254134259 KG Annotated Anodyne CO[C@]12O[C@H]3C[C@@]4(C)C(=C[C@H]3O[C@@H](O[C@@H](C)[C@@H]1O)[C@@H]2O)CC[C@H]1[C@H]4CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O ZINC000254134262 KG Annotated Anodyne CO[C@]12O[C@H]3C[C@@]4(C)C(=C[C@H]3O[C@@H](O[C@@H](C)[C@H]1O)[C@@H]2O)CC[C@H]1[C@H]4CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O ZINC000254134268 KG Annotated Anodyne COc1ccc(CNC(=O)O[C@@]23CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]2(O)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1OC ZINC000254135261 KG Annotated Anodyne COc1cc(I)c2c3c1O[C@H]1C(OC)(OC)[C@@H](I)C=C4[C@H](C2)N(C)CC[C@@]431 ZINC000254135497 KG Annotated Reactive COc1cc(I)c2c3c1O[C@@H]1C(OC)(OC)[C@@H](I)C=C4[C@H](C2)N(C)CC[C@@]431 ZINC000254135499 KG Annotated Reactive COc1cc(I)c2c3c1O[C@H]1C(OC)(OC)[C@H](I)C=C4[C@H](C2)N(C)CC[C@@]431 ZINC000254135502 KG Annotated Reactive C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]1Cl)[C@@]1(C)O[C@H]1C[C@H]2OC(C)=O ZINC000254136704 KG Annotated Reactive C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]1Cl)[C@@]1(C)O[C@H]1C[C@H]2OC(C)=O ZINC000254136706 KG Annotated Reactive C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@]1(C)O[C@H]1C[C@H]2OC(C)=O ZINC000254136709 KG Annotated Reactive C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]1Cl)[C@@]1(C)O[C@H]1C[C@H]2OC(C)=O ZINC000254136711 KG Annotated Reactive CC(=O)N1c2ccccc2C2=C[C@H]3[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@]21[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]31 ZINC000254140701 KG Annotated Anodyne CC(=O)N1c2ccccc2C2=C[C@H]3[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31 ZINC000254140704 KG Annotated Anodyne CC(=O)N1c2ccccc2C2=C[C@H]3[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@]21[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31 ZINC000254140706 KG Annotated Anodyne CC(=O)N1c2ccccc2C2=CC3[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4C21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]31 ZINC000254140709 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@H](C)C(=O)[C@@]34C[C@@H](C)C(=O)[C@]3(C=C(C)[C@H]1OC(C)=O)O4)C2(C)C ZINC000254156400 KG Annotated Anodyne Cc1ccc2oc(=O)c3c(O)c4cccc(O[C@@H]5O[C@H](C)[C@@H]6O[C@@H](c7ccccc7)O[C@@H]6[C@@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)c4c4oc(=O)c1c2c34 ZINC000254169347 KG Annotated Bother Cc1ccc2oc(=O)c3c(O)c4cccc(O[C@@H]5O[C@H](C)[C@@H]6O[C@@H](c7ccccc7)O[C@@H]6[C@@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@@H]5O)c4c4oc(=O)c1c2c34 ZINC000254169352 KG Annotated Bother Cc1ccc2oc(=O)c3c(O)c4cccc(O[C@@H]5O[C@H](C)[C@@H]6O[C@@H](c7ccccc7)O[C@@H]6[C@@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@H]5O)c4c4oc(=O)c1c2c34 ZINC000254169358 KG Annotated Bother Cc1ccc2oc(=O)c3c(O)c4cccc(O[C@@H]5O[C@H](C)[C@@H]6O[C@@H](c7ccccc7)O[C@@H]6[C@@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@@H]5O)c4c4oc(=O)c1c2c34 ZINC000254169364 KG Annotated Bother CC(=O)OC[C@@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCCCCC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254169446 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCCCCC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254169448 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCCCCC3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254169451 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCCCCC3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254169453 KG Annotated Mild CC(C)N(C(=O)[C@@]12[C@@H]3[C@H]4[C@@]5(C#N)[C@@H]([C@@]41I)[C@@]2(I)[C@H]35)C(C)C ZINC000254194543 KG Annotated Mild CC(C)N(C(=O)[C@@]12[C@@H]3[C@@H]4[C@@]5(C#N)[C@@H]([C@@]41I)[C@]2(I)[C@H]35)C(C)C ZINC000254194544 KG Annotated Mild CC(C)N(C(=O)C12C3[C@@H]4C5(C#N)C([C@]41I)[C@]2(I)[C@H]35)C(C)C ZINC000254194545 KG Annotated Mild CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1n1c(=S)n(-c2ccc(C)cc2)c(=O)c2ccccc21 ZINC000254224075 KG Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)[C@@H]1OC(C)=O ZINC000254224076 KG Annotated Anodyne O=S(=O)(c1ccc(-c2csc(=Nc3ccccc3)n2CCCN2CCOCC2)cc1)N1CCOCC1 ZINC000254311963 KG Annotated Anodyne CN(C)S(=O)(=O)c1cccc(N=c2scc(-c3ccc4c(c3)NC(=O)CO4)n2C[C@H]2CCCO2)c1 ZINC000254517812 KG Annotated Anodyne CN(C)S(=O)(=O)c1cccc(N=c2scc(-c3ccc4c(c3)NC(=O)CO4)n2C[C@@H]2CCCO2)c1 ZINC000254517819 KG Annotated Anodyne CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)c1=NC(=O)c1ccc(OC)cc1OC ZINC000254764507 KG Annotated Bother C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21 ZINC000254771995 KG Annotated Mild aggregator C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccccc4O)c(=O)n32)cc1OCC ZINC000254865767 KG Annotated Mild C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccccc4O)c(=O)n32)cc1OCC ZINC000254865770 KG Annotated Mild CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000254873226 KG Annotated Anodyne CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000254873230 KG Annotated Anodyne COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](COC(=O)N[C@@H](C)C(C)C)C2)cc(OC)c1OC ZINC000025962844 KG Annotated Anodyne COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)N[C@@H](C)C(C)C)C2)cc(OC)c1OC ZINC000025962849 KG Annotated Anodyne COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](COC(=O)N[C@H](C)C(C)C)C2)cc(OC)c1OC ZINC000025962854 KG Annotated Anodyne COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)N[C@H](C)C(C)C)C2)cc(OC)c1OC ZINC000025962859 KG Annotated Anodyne COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](COC(=O)NCC(C)(C)C)C2)cc(OC)c1OC ZINC000025963885 KG Annotated Anodyne COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)NCC(C)(C)C)C2)cc(OC)c1OC ZINC000025963890 KG Annotated Anodyne CCOC(=O)C[C@@H](SC(=O)c1ccccc1)C(=O)NCCNC(=O)[C@@H](CC(=O)OCC)SC(=O)c1ccccc1 ZINC000025988948 KG Annotated Anodyne CCOC(=O)C[C@H](SC(=O)c1ccccc1)C(=O)NCCNC(=O)[C@@H](CC(=O)OCC)SC(=O)c1ccccc1 ZINC000025988956 KG Annotated Anodyne CCOC(=O)C[C@H](SC(=O)c1ccccc1)C(=O)NCCNC(=O)[C@H](CC(=O)OCC)SC(=O)c1ccccc1 ZINC000025988970 KG Annotated Anodyne CC(=O)N(CCCCNC(=O)[C@@H]1CSC(c2ccccc2O)=N1)CCCCNC(=O)[C@@H]1CSC(c2ccccc2O)=N1 ZINC000025992058 KG Annotated Anodyne CC(=O)N(CCCCNC(=O)[C@H]1CSC(c2ccccc2O)=N1)CCCCNC(=O)[C@@H]1CSC(c2ccccc2O)=N1 ZINC000025992067 KG Annotated Anodyne CC(=O)N(CCCCNC(=O)[C@H]1CSC(c2ccccc2O)=N1)CCCCNC(=O)[C@H]1CSC(c2ccccc2O)=N1 ZINC000025992085 KG Annotated Anodyne CC(=O)O[C@@H]([C@H]1C[C@@H]([C@@H]2CC=C3[C@@]2(C)C[C@@H](O)[C@H]2[C@@]3(C)[C@H](O)[C@H](O)[C@H]3C(C)(C)C(=O)C=C[C@@]32C)[C@@H](OC(C)=O)O1)C(C)(C)OC(C)=O ZINC000255191350 KG Annotated Mild CO[C@@H]1C[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=C[C@H](O)[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255191363 KG Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=C[C@H](O)[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255191367 KG Annotated Anodyne CO[C@@H]1[C@@H](OC[C@@H]2/C=C/C=C/C(=O)[C@@H](C)C[C@H](C)[C@@H](O[C@H]3O[C@H](C)C[C@]4(OC(=O)O[C@@H]4C)[C@@H]3O)[C@H](C)/C=C/C(=O)O[C@H]2C)O[C@@H](C)[C@H](O)[C@@H]1OC ZINC000255191457 KG Annotated Mild CC(=O)O[C@@H]1[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]2[C@@H](O)C[C@@H]3C[C@]2(C(=O)[C@@H]3CC[C@@]23O[C@H]4C[C@@H]2C[C@@]2(C3=O)[C@@H]4[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](OC(C)=O)[C@@H]2O)[C@H]1O ZINC000255191523 KG Annotated Anodyne CC(C)CCC[C@@]1(C)OC(=O)[C@]23[C@@H](O)C=C4[C@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](OS(=O)(=O)O)[C@H](O)[C@H]6O)CC[C@]45C)[C@@]2(C)CC[C@@]31O ZINC000255191864 KG Annotated Anodyne CO[C@@H](C[C@@H]1OC(=O)C[C@@H](OC(N)=O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)[C@@H]2[CH]O[C@@H](N2)[C@H]2[CH]O[C@H](N2)[C@H]2[CH]O[C@@H](/C=C/C[C@H](O)[C@H]1C)N2)[C@@H](C)CCC(=O)/C(C)=C/[C@H](C)/C=C/N(C)C=O ZINC000255192004 KG Annotated Mild CC(=O)O[C@H]1C[C@H]([C@H](C)[C@H]2C[C@]3(C)O[C@]3(C)[C@H](O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)CCC(=O)[C@]35C)[C@H]12 ZINC000255192410 KG Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(C)[C@H](/C1=C(\CCC=C(C)C)C(=O)O)[C@@H](O)C(=O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@H]3[C@@H](OC(C)=O)[C@H](O)[C@@]12C ZINC000255192594 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@@H]([C@](C)(O)C/C=C/C(C)(C)OO)CC[C@]34C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255193030 KG Annotated Reactive C/C=C(/C)C(=O)O[C@@H]1[CH][C@@H]2C[C@H](C)[C@@](C)(O)C[C@H]3[CH][C@@H](OC)[C@H](OC)[C@H](OC)[C@H]3[C@@H]2[C@@H](OC)[C@H]1OC ZINC000255193062 KG Annotated Anodyne C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(C)[C@H]4CC[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OC(=O)CC(=O)O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000255193136 KG Annotated Anodyne CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O)[C@@](C)(O)[C@@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]132 ZINC000255193386 KG Annotated Mild CO[C@@H](C[C@@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C/C=C/Cc1cnc(C)o1)[C@]1(O)[C@@H](C)C(=O)N(C)[C@]12C(=O)O[C@H]2C ZINC000255193452 KG Annotated Anodyne CO[C@H](C[C@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C=C/Cc1cnc(C)o1)[C@]1(O)[C@H](C)C(=O)N(C)[C@@]12C(=O)O[C@H]2C ZINC000255193453 KG Annotated Anodyne C[C@H]1CC[C@H]([C@@H](C)[C@H]2C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2)N(C)C1 ZINC000255193507 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@@H](OC(=O)C(C)C)C1=C3[C@@H](OC(C)=O)C(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12 ZINC000255193722 KG Annotated Anodyne C=C1[C@@H]2CC[C@@]3(O)[C@@]4(C)[C@H](C[C@H](OC(=O)CC)[C@]3(C2)[C@@H]1OC(C)=O)[C@](C)(C(=O)OC)CC[C@H]4OC(=O)[C@@]1(C)O[C@@H]1C ZINC000255194030 KG Annotated Mild C=C(C)[C@H](CC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)[C@H](O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C)OO ZINC000255194362 KG Annotated Reactive C=C(CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@]3(O)[C@H](O)C[C@@]21C)C(C)C ZINC000255195058 KG Annotated Mild C=C(C)[C@H]1C[C@@H](O)[C@](C)(OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@@H](O)[C@@H]2O[C@]2(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(=O)[C@H](C)CC ZINC000255195071 KG Annotated Mild CC(=O)O[C@@H]1[C@H]([C@]2(C)CC[C@H](C(C)(C)O)O2)[C@@]2(CO)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]2(C)[C@H]1OC(C)=O ZINC000255195803 KG Annotated Anodyne CC(=O)O[C@@H]1[C@H]([C@]2(C)CC[C@H](C(C)(C)O)O2)[C@@]2(CO)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C(C)(C)[C@H]5CC[C@@H]4[C@]2(C)[C@H]1OC(C)=O ZINC000255195808 KG Annotated Anodyne CC(C)C(=O)CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]45C[C@]35[C@H](O)C[C@]12C ZINC000255196232 KG Annotated Anodyne C[C@H](CC(=O)CC(C)(C)O)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35C[C@@H](O)[C@]12C ZINC000255196272 KG Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H]2/C=C/C[C@H](C)C(=O)[C@](C)(O)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000255196299 KG Annotated Mild CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3=C[C@H](O)[C@]12C ZINC000255196723 KG Annotated Anodyne COCC(=O)[C@]1(O)CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@H](OC)[C@H](O[C@H]7C[C@@H](OC)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000255196972 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2[C@H](O)C[C@]3(C)C(=CC[C@H]3[C@@H]3C[C@@H]([C@H](O)C(C)(C)O)O[C@H]3O)[C@]12C ZINC000255197085 KG Annotated Mild CC(=O)O[C@@]12CO[C@@H]1C[C@@H]1O[C@H](c3ccc(O)cc3)O[C@H]3[C@H](O)C4=C(C)[C@@H](O)C[C@@]4(C(C)(C)O)[C@@H](OC(=O)c4ccccc4)[C@H]2[C@@]13C ZINC000255197226 KG Annotated Anodyne CC(C)[C@@H](C)[C@H]1O[C@@H]1[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)C3=CC[C@]12C ZINC000255197343 KG Annotated Anodyne CC(=O)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C ZINC000255197346 KG Annotated Mild CC1(C)OC[C@]2(C[C@@]34CC[C@@]5(C)[C@@](C)(CCC[C@@]5(C)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]3(C)CC[C@@H]2C4)O1 ZINC000255197348 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)[C@](O)([C@H](C)O)CC[C@]43O)C2)O[C@H](C)[C@H]1O ZINC000255197375 KG Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](OC(=O)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 ZINC000255197394 KG Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@@H](C(=O)O)[C@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@@H](OC(C)=O)[C@]12O ZINC000255197513 KG Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@@H](C(=O)O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@H](OC(C)=O)[C@]12O ZINC000255197514 KG Annotated Mild CO[C@H]1C[C@H]2O[C@H]1/C=C(/C)[C@H](O)C/C=C/C=C(\C)C(=O)[C@@H](C)/C=C(\C)C(=O)O[C@H](/C=C/[C@@H](O)[C@H](C)O)[C@@H]2C ZINC000255197603 KG Annotated Mild C/C=C/[C@H](C)CC[C@H](C)[C@@H]1C[C@H](O)C[C@@H](O)C/C(C)=C\[C@H]2O[C@@](O)(CC(=O)O1)C[C@@H](OC(N)=O)[C@H]2C ZINC000255197608 KG Annotated Anodyne C=C(C)[C@H]1CC[C@@H]([C@H]2CC[C@@H]3C2=C[C@]2(C=O)[C@@H]4CC[C@@]2([C@H]3O)[C@@H](O)[C@]42CC[C@@H](C(C)(C)O)[C@H]2O)[C@H]1OC(C)=O ZINC000255198661 KG Annotated Mild C=C(C)CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000255198752 KG Annotated Mild CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]34C)[C@]23O[C@H]13 ZINC000255199286 KG Annotated Anodyne CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@H]3O[C@@](O)(C2)[C@H](C)C(=O)O[C@@H](/C=C/C=C/Br)C/C(C)=C/C(=O)C3(C)C)[C@H](OC)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC ZINC000255199319 KG Annotated Mild C/C(=C\CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)CO ZINC000255199344 KG Annotated Anodyne C/C(=C\CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)CO ZINC000255199349 KG Annotated Anodyne C/C(=C/CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C)CO ZINC000255199356 KG Annotated Anodyne C/C(=C/CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)CO ZINC000255199362 KG Annotated Anodyne Cc1cc2cc3nc(cc4cc(C)c(cc5nc(cc1[nH]2)C(=O)[C@@]5(C)[C@@H]1O[C@H](C)[C@H](O)C[C@H]1O)[nH]4)C(=O)[C@]3(C)[C@@H]1O[C@H](C)[C@H](O)C[C@H]1O ZINC000255199641 KG Annotated Bother CO[P@@](=O)(O)O[C@@H]1[C@H]2O[C@@H]([C@@H](C)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@H]3[C@H]([C@H]12)[C@@H](O)[C@@H](O)[C@H]1[C@@H](O)[C@H](OS(=O)(=O)O)CC[C@@]13C ZINC000255199888 KG Annotated Anodyne CC(=O)O[C@@H](C)/C(C)=C/C(=O)O[C@H]1[C@@H](C)C[C@H]2O[C@]1(O)[C@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@@H](C)C2=O ZINC000255200099 KG Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@]1(CO1)[C@H](OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@@H]2OC(C)=O ZINC000255200100 KG Annotated Reactive C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C ZINC000255200541 KG Annotated Mild CC(=O)OC[C@@]12[C@@H]3O[C@]4(C=C(C)[C@@]1(C)[C@@H](OC(C)=O)[C@@]3(C)O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@H](C[C@@]42C)OC3=O ZINC000255200726 KG Annotated Anodyne CC(=O)OC[C@@]12[C@@H]3O[C@]4(C=C(C)[C@@]1(C)[C@@H](OC(C)=O)[C@@]3(C)O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@@H]1[C@H](C[C@@]42C)OC3=O ZINC000255200727 KG Annotated Anodyne C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255200728 KG Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@H](C)O[C@H](O[C@@H]4CC5=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255200798 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2CC3=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]4[C@@]3(C)C[C@H]2O)[C@H]56)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1 ZINC000255200799 KG Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC5=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@H]6[C@]5(C)C[C@@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255200800 KG Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC5=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255200801 KG Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC5=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255200802 KG Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@H](C)O[C@H](O[C@@H]4CC5=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255200803 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC5=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255200804 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC5=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255200805 KG Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC5=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]6[C@@]5(C)C[C@H]4O)[C@H]78)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255200806 KG Annotated Anodyne 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C[C@@H]1C[C@@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@@H](O)[C@@]2(C)[C@H]4CC[C@H]5C(C)(C)[C@@H](O[C@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)CC[C@]56C[C@]46CC[C@@]2(C)[C@@H]13 ZINC000255200958 KG Annotated Anodyne C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@H]6OC[C@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 ZINC000255200959 KG Annotated Anodyne C[C@@H]1C[C@H]2O[C@@]3(O[C@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 ZINC000255200960 KG Annotated Anodyne C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@H]4CC[C@@H]5C(C)(C)[C@@H](O[C@H]6OC[C@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 ZINC000255200961 KG Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H](OC(C)=O)[C@@]13O[C@H](C(=C)[C@H](Cl)[C@@H]1OC(=O)[C@@H]3C)[C@@H](I)[C@@H]2OC(C)=O ZINC000255201118 KG Annotated Reactive 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C/C=C(/C)C(=O)O[C@@H]1[C@@H](C)[C@@H](C)[C@@H](O)[C@@H]2[CH][C@@H]3OCO[C@@H]3[C@H](OC)[C@H]2[C@H]2[C@H]1[CH][C@H](OC)[C@@H](OC)[C@@H]2OC(=O)/C(C)=C\C ZINC000255201820 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@@H](OC)[C@@H](OC)[CH][C@H]2[C@H](OC(=O)/C(C)=C/C)[C@@H](C)[C@@H](C)[C@@H](O)[C@@H]3[CH][C@@H]4OCO[C@@H]4[C@H](OC)[C@H]3[C@H]12 ZINC000255201821 KG Annotated Anodyne CCCC(=O)O[C@H]1[C@H]2[C@H](OC(C)=O)[C@H](C)C[C@@]2(OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)OC[C@@]13[C@@H](OC(C)=O)C=C[C@@H](C(C)(C)OC(C)=O)[C@@H]32 ZINC000255201843 KG Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)C5=C(CC[C@@H]43)[C@@H]3CC(C)(C)CC[C@]3(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC5)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255201902 KG Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)C5=C(CC[C@@H]43)[C@@H]3CC(C)(C)CC[C@]3(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC5)C2(C)C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000255201903 KG Annotated Anodyne CC(C)[C@@]1([C@@H](C)O)CC[C@H]([C@H]2CC[C@H]3C4=CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4=CC[C@@]32C)C(=O)O1 ZINC000255201907 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3OC(=O)C[C@@H](C)[C@@H]3[C@@]12C ZINC000255202015 KG Annotated Anodyne Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(O[C@H]2C[C@@H](O)[C@H](O[C@H]4C[C@@H](O[C@H]5CC[C@H](O[C@H]6C[C@@H](O)[C@H](O[C@H]7C[C@@H](O)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)[C@@H](C)O2)cccc1C3=O ZINC000255202133 KG Annotated Clean CC[C@@H](C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@@H](C(C)=O)[C@@]12C ZINC000255202141 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@H]2C[C@@H](C)c3cc(ncc32)[C@@]2(C)O[C@H]2[C@@H]1C ZINC000255202244 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]2C[C@@H](C)c3cc(ncc32)[C@@]2(C)O[C@H]2[C@@H]1C ZINC000255202245 KG Annotated Anodyne COC(OC)C(C)(C)CC[C@@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C=C[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1 ZINC000255202271 KG Annotated Anodyne CC[C@@]1(OC)O[C@@H]2[C@@]3(O1)[C@@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@]1(C)C[C@@]3(OC(C)=O)[C@@](C)([C@H]1CC(=O)OC)[C@@]13O[C@@]4(C)O[C@@](CC(=O)OC)([C@](C)([C@@H](OC(C)=O)c5ccoc5)C[C@H]1O)[C@@]23O4 ZINC000255202407 KG Annotated Anodyne CC(=O)O[C@H]([C@H]1C[C@@H](C)[C@H]([C@@]2(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]2(C)C(=O)O)C(=O)O1)C(C)(C)O ZINC000255202801 KG Annotated Anodyne CC(C)C1=CC(=O)[C@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000255202807 KG Annotated Mild CO[C@@H]1C[C@H](O[C@@H]2C[C@H]3CC[C@@]45O[C@@]46CC=C(C4=CC(=O)OC4)[C@@]6(C)CC[C@H]5[C@@]3(C)C[C@H]2O)O[C@H](C)[C@@H]1O ZINC000255202863 KG Annotated Anodyne CC(C)=CC[C@H](O[C@H]1O[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)/C(C)=C/C[C@]1(O)[C@H](/C=C(\C)[C@H](O)CC=C(C)C)C(=O)[C@@H]2CCC[C@@H]2[C@H]1C ZINC000255202894 KG Annotated Anodyne CC1=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O[C@@H]([C@H](C)[C@H]2CC[C@@H]3[C@@H]4CC[C@H]5CCCC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000255203115 KG Annotated Anodyne CO[C@H]1[C@H](OC)[CH][C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)[C@H]3[CH][C@H]4OCO[C@@H]4[C@H](OC)[C@H]3[C@@H]2[C@H]1OC ZINC000255203130 KG Annotated Anodyne CCC(=O)O[C@@H]1[C@@H]2C(=O)[C@@](C)([C@@H]([C@@H](O)C(=O)OC)C1(C)C)[C@H]1CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@H]3[C@]13O[C@H]23 ZINC000255203140 KG Annotated Anodyne 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C/C=C/C=C/C(O)=C1/C(=O)C(C)=C(O)[C@@]2(C)O[C@@]3(O)[C@](C)(O)C(=O)/C(=C(O)\C=C\C=C\C)C(=O)[C@@]3(C)[C@@H]12 ZINC000255208666 KG Annotated Mild C/C=C/C=C/C(O)=C1/C(=O)C(C)=C(O)[C@@]2(C)O[C@]3(O)[C@@](C)(C(=O)/C(=C(O)/C=C/C=C/C)C(=O)[C@]3(C)O)[C@@H]12 ZINC000255208667 KG Annotated Mild C/C=C/C=C/C(O)=C1/C(=O)C(C)=C(O)[C@@]2(C)O[C@@]3(O)[C@@](C)(C(=O)/C(=C(O)/C=C/C=C/C)C(=O)[C@]3(C)O)[C@@H]12 ZINC000255208668 KG Annotated Mild C/C=C/C=C/C(O)=C1/C(=O)C(C)=C(O)[C@@]2(C)O[C@@]3(O)[C@](C)(O)C(=O)/C(=C(O)\C=C\C=C\C)C(=O)[C@@]3(C)[C@H]12 ZINC000255208669 KG Annotated Mild C/C=C/C=C/C(O)=C1\C(=O)[C@@]2(C)[C@H]3/C(=C(O)\C=C\C=C\C)C(=O)C(C)=C(O)[C@@]3(C)O[C@]2(O)[C@@](C)(O)C1=O ZINC000255208670 KG Annotated Mild CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CC[C@@](O)([C@@H](C)[C@H]4[C@@H](O)C[C@H](C)CN4C(C)=O)[C@@]4(C)O[C@@]34C[C@@H]12 ZINC000255208743 KG Annotated Anodyne COc1c(C)cc2c3c1C(=O)/C(C)=C/[C@@](C)(O)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(/C)C(=O)NC(=C(C)C3=O)C2=O ZINC000255208847 KG Annotated Mild C/C=C(/C=O)[C@@H](CC=O)CC(=O)OC[C@H](CO)[C@@H]1C[C@@H](OC(=O)C[C@H](CC=O)/C(C=O)=C\C)[C@H](C)[C@H]1COC(=O)C[C@H](CC=O)/C(C=O)=C\C ZINC000255208908 KG Annotated Reactive C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)C[C@]3(O)OC[C@@](C)(O3)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@@H](OC(=O)C(C)C)[C@]12O ZINC000255208932 KG Annotated Mild CC[C@@H](O)C[C@H]1CCC[C@@]2(C[C@@H]3OC(=O)/C=C/[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](N(C)C)[C@H](C)O4)[C@@H](O)[C@@H](C)CCC/C=C/[C@H](C[C@H](C)CO)[C@@H](O)C[C@H](O2)[C@H]3C)O1 ZINC000255208958 KG Annotated Anodyne C=C1[C@@H](OC(=O)[C@H](O)[C@H](c2ccccc2)N(C)C)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)C(C)=C(OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000255208991 KG Annotated Mild 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CO[C@@H]1[C@@H](O[C@H]2C[C@H]3CC(=O)[C@]4(O)O[C@@H](C[C@@H]4C)C(C)(C)[C@H](/C=C/C=C/C=C/C(C)C)OC(=O)C[C@H](O3)[C@@H]2C)OC[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000255209417 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5C(=O)O[C@@H]6CO[C@]7(C)OC=C(CC[C@@H]54)[C@@H]67)C3)[C@H](O)[C@H]2OC)O[C@@H](C)[C@@H]1O ZINC000255209473 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5C(=O)O[C@@H]6CO[C@]7(C)OC=C(CC[C@H]54)[C@@H]67)C3)[C@H](O)[C@H]2OC)O[C@@H](C)[C@@H]1O ZINC000255209474 KG Annotated Anodyne COc1c(C)cc2c3c1C(=O)/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C\C=C(/C)C(=O)[C@@H](N)C(=C(C)C3=O)C2=O ZINC000255209499 KG Annotated Mild COC1=C(C)[C@@]2(C)C[C@@H](O)[C@H]3[C@@](C)([C@@H](OC(C)=O)[C@H](C)[C@@]34[C@@](C)(O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)C[C@]5(C)C[C@]43OC5=O)[C@H]2CC1=O ZINC000255209684 KG Annotated Mild CC(C)=CCC[C@](C)(OC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000255209914 KG Annotated Anodyne CC(=O)OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O[C@@H]2CC[C@]34C[C@]35CC[C@H]3[C@@H]([C@@H](C)CC[C@H](O)C(C)(C)O)CC[C@]3(C(=O)O)[C@@H]5CC[C@H]4C2(C)C)[C@@H]1O ZINC000255209921 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@]2(O)[C@H]3O[C@@]4(C(C)C)O[C@@]5(CC[C@]6(C)C(=CC(=O)O[C@H]6c6ccoc6)[C@@]35O4)[C@]3(C)[C@@H]([C@@H](OC(C)=O)C(=O)OC)[C@@]1(C)C[C@]23O ZINC000255209940 KG Annotated Anodyne C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57C[C@@H](O)[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O ZINC000255210011 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)C=C[C@]4(O)O[C@@H](OC)[C@@H]([C@]4(C)[C@@H]23)[C@]1(C)[C@@]12O[C@@H]1C[C@@H](C1=C[C@H](OC)O[C@@H]1OC)[C@]2(C)C=O ZINC000255210477 KG Annotated Mild C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@H]5C[C@@H](C6=C[C@@H](O)OC6=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000255210571 KG Annotated Anodyne CC[C@@]1(O)C[C@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C3=Nc4ccccc4[C@]34CCN(C1)[C@H]24 ZINC000255210896 KG Annotated Anodyne C=C(C)[C@@H]1C/C=C2\C(=O)O[C@@H](C[C@]3(C)CC(=O)[C@]([C@]45CC(=O)C[C@H](C(=C)C)C/C=C6\C(=O)O[C@@H](C[C@](C)(CC4=O)O5)[C@@H]6O)(CC(=O)C1)O3)[C@@H]2O ZINC000255211187 KG Annotated Mild COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(COC(C)=O)=C5C[C@H]5[C@](O)(COC(=O)C=C(C)C)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 ZINC000255211356 KG Annotated Mild C[C@@H](C/C=C/C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(C)(C)[C@H](O[C@H]5O[C@@H](CO)[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255211564 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O ZINC000255211621 KG Annotated Anodyne C=C1[C@@H]2[C@@H](O[C@@H](CC(=O)O)[C@@]2(C)[C@H]2CC(=O)O[C@]2(C)CO)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@H](C)CC)[C@H]3O[C@]132 ZINC000255211632 KG Annotated Mild CC(=O)O[C@H]1C[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)C[C@@]23C)C[C@]2(O)CC[C@H](OC(C)=O)C(C)(C)[C@H]12 ZINC000255211977 KG Annotated Anodyne CO[C@@H]1CCO[C@H]2O[C@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O ZINC000255212217 KG Annotated Anodyne CO[C@H]1CCO[C@H]2O[C@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)C[C@H]3O[C@@]12O ZINC000255212218 KG Annotated Anodyne CO[C@@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O ZINC000255212219 KG Annotated Anodyne C/C1=C\C=C\C=C\C=C\C=C\C[C@@H]2C[C@H](O)C[C@](O)(C[C@H](O)C[C@@H](O)/C=C/C[C@@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](C(C)C)OC1=O)O2 ZINC000255212953 KG Annotated Anodyne CC(C)CCC[C@@]1(C)OC(=O)[C@]23[C@@H](O)C=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]45C)[C@@]2(C)CC[C@@H]31 ZINC000255213228 KG Annotated Anodyne CC(C)CCC[C@]1(C)OC(=O)[C@@]23[C@@H](O)C=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@H]13 ZINC000255213229 KG Annotated Anodyne CC(C)CCC[C@]1(C)OC(=O)[C@]23[C@@H](O)C=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@H]13 ZINC000255213233 KG Annotated Anodyne C=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(C)C(=O)O[C@@]13C1=C4[C@](O)(C[C@@H]23)[C@H]2C[C@H]2[C@]4(C)[C@@H](O)[C@@]2(OC)OC(=O)C(C)=C12 ZINC000255213864 KG Annotated Mild CC[C@]12C=CCN3CC[C@@]4(c5cc(Cc6cc7c(cc6OC)N(C)[C@H]6[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]76[C@@H]98)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000255213967 KG Annotated Clean C=C(C)[C@]1(O)C[C@@H](C)[C@@]2(O)[C@@H]([C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@H]32)[C@H]1OC(=O)/C=C/C=C/CCCCCCCCC ZINC000255214253 KG Annotated Mild CC[C@@H](C)[C@H](O)C(=O)O[C@H]1[C@H](O)[C@H]2[C@](C)([C@@H]3C(=O)C[C@@H](c4ccoc4)[C@@]31C)[C@H](O)C[C@H]1C(C)(C)OC(=O)C[C@H](OC(C)=O)[C@]21C ZINC000255214260 KG Annotated Anodyne C[C@@]12CC[C@@H]3[C@](C)(CC[C@@H](O)[C@]3(C)C(=O)O)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@@H]3C[C@H](O)[C@@]1(O)C2 ZINC000255214285 KG Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]4C[C@@H](O)[C@H](O[C@@H]5CCC(=O)[C@@H](C)O5)[C@H](C)O4)[C@H](C)O2)C[C@]1(O)C(C)C)C(=O)c1c(O)cccc1C3=O ZINC000255214312 KG Annotated Clean CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@@H](O[C@H]3O[C@H](C)C[C@H]4O[C@H]5OCC(=O)[C@@H](C)[C@H]5O[C@@H]43)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000255214434 KG Annotated Clean CC(=O)O[C@@H]1[C@H](OC(C)=O)C/C(C)=C\[C@H]2OC(=O)[C@@]3(C)O[C@@]23[C@H](OC(C)=O)[C@@H]2[C@H](C)[C@H](OC(=O)CC(C)C)C[C@@H](OC(C)=O)[C@@]12C ZINC000255214506 KG Annotated Anodyne C=C1/C=C\[C@@H](OC(=O)CC)[C@@]2(C)CC[C@H](OC(=O)C(C)C)[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000255214523 KG Annotated Reactive CC(=O)O[C@@H]1C[C@H]2C[C@]3(C[C@@H](O)[C@H]4C(C)(C)[C@H](OC(C)=O)C[C@@H](O)[C@]4(C)[C@@H]13)C(=O)O[C@@]1(CCC2=O)C(=O)[C@]23C[C@@H](O)[C@H]4C(C)(C)[C@H](OC(C)=O)C[C@@H](O)[C@]4(C)[C@H]2[C@H](OC(C)=O)C[C@H]1C3 ZINC000255214539 KG Annotated Anodyne C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](c5ccccc5)(O[C@@H]1[C@@H]3[C@H](O)[C@](O)(COC(=O)/C=C/C=C/C=C/CCC)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@H]14)O2 ZINC000255214905 KG Annotated Mild C/C=C1/C[N@+]2(C)CC[C@@]34c5ccccc5N5[C@H]6[C@@H]([C@@H]([C@H]1C[C@@H]32)[C@]54O)N1c2ccccc2[C@]23CC[N@@+]4(C)C/C(=C/CO)[C@H](C[C@@H]24)[C@H]6[C@]13O ZINC000255215257 KG Annotated Bother CO[C@H](C[C@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C/C=C/c1cnc(C)o1)[C@]1(O)[C@H](C)C(=O)N(C)[C@@]12C(=O)O[C@H]2C ZINC000255216538 KG Annotated Anodyne CC1=C(C)[C@@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](C[C@H](Cl)[C@]5(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O ZINC000255217627 KG Annotated Reactive CCO[C@H]1O[C@@H]([C@@H](C)[C@H]2[C@H](O)C[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C[C@]2(C)O[C@]12C ZINC000255217976 KG Annotated Mild CCO[C@@H]1O[C@@H]([C@@H](C)[C@H]2[C@H](O)C[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C[C@]2(C)O[C@]12C ZINC000255217977 KG Annotated Mild C=C(C)[C@H]1C=C[C@@H](OC(C)=O)[C@@]23[C@@H](OC(C)=O)O[C@@](C)([C@H](OC(=O)c4cccnc4)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]4[C@H]2OC(C)=O)[C@H]13 ZINC000255218000 KG Annotated Mild C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000255218018 KG Annotated Mild C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000255218019 KG Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@@H](C)[C@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccnc3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C1(C)C ZINC000255218020 KG Annotated Mild C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000255218021 KG Annotated Mild C=C1[C@@H]([C@@]2(C)C[C@H](OC(C)=O)C(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000255218208 KG Annotated Mild C/C=C(\C)C(=O)O[C@@H]1[C@H]2C[C@]3(CO3)[C@]3([C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]4C[C@H]5CCO[C@H]5O4)[C@@H]13)[C@@H](OC(C)=O)O2 ZINC000255218239 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H]2C[C@]3(CO3)[C@@]3([C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]4C[C@H]5CCO[C@H]5O4)[C@@H]13)[C@@H](OC(C)=O)O2 ZINC000255218240 KG Annotated Anodyne CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1CO ZINC000255218279 KG Annotated Mild CC1(C)CC[C@@]2(C(=O)O)CCC3=C([C@@H](CCl)C[C@@H]4[C@]3(C)CC[C@H]3[C@@]4(C)C[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]3(C)C(=O)O)[C@H]2C1 ZINC000255218550 KG Annotated Reactive CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C\C=C/[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000255218556 KG Annotated Mild CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C\[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000255218559 KG Annotated Mild CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000255218562 KG Annotated Mild CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CC/C=C(\C)CO)[C@@H](O)C[C@@]2(C)[C@H]4C[C@H](O)[C@@H]3C1(C)C ZINC000255218585 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CC/C=C(\C)CO)[C@@H](O)C[C@@]2(C)[C@@H]4C[C@H](O)[C@H]3C1(C)C ZINC000255218588 KG Annotated Anodyne CC1=C2NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O ZINC000255218599 KG Annotated Mild C=C[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H]2[C@@](O)(C(=O)[C@]1(C)O)[C@@H](OC(C)=O)C[C@@H]1C(C)(C)[C@@H](OC(C)=O)[C@@H](O)[C@@H](OC(=O)c3ccccc3)[C@]12C ZINC000255218620 KG Annotated Mild C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]3(C)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C(=O)[C@@]1(C)O)C(C)(C)[C@H](OC(C)=O)[C@H](O)[C@@H]3OC(=O)c1ccccc1 ZINC000255218621 KG Annotated Mild C=C(C)[C@@H](OC(C)=O)[C@@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C ZINC000255218788 KG Annotated Mild C=C(C)[C@@H](OC(C)=O)[C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C ZINC000255218789 KG Annotated Mild COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000255218796 KG Annotated Anodyne COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@@H](O)[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@H]4OCC[C@]4(C1)[C@H]23 ZINC000255218797 KG Annotated Anodyne CC/C=C/[C@H](O)[C@H](Cl)[C@H](O)C[C@H](O)[C@H](O)[C@H](O)[C@@H](C)/C(Cl)=C/C=C/C=C(C)/C=C/C=C/C(=O)O[C@@H]1C[C@@H](C(=O)O)CC[C@@H]1O ZINC000255218824 KG Annotated Reactive CCC(=O)O[C@H]1[C@H]2[C@H](OC(C)=O)[C@]34CO[C@@](C)([C@H]3[C@H]3[C@H](C[C@@]3(C)OC(C)=O)[C@H](OC(=O)c3ccccc3)C4=O)[C@@H](OC(C)=O)[C@]2(OC(C)=O)C[C@H]1C ZINC000255218844 KG Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(=O)c2ccccc2)[C@@H]1OC(C)=O ZINC000255218947 KG Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2C[C@@H]3[C@](C)(CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)CC[C@]34C)[C@]3(C)CC[C@@H]([C@@]4(C)CC[C@@H](C(C)(C)O)O4)[C@H]23)[C@@H](O)[C@H](O)[C@H]1O ZINC000255218959 KG Annotated Anodyne CC(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@@H](C)[C@H]3O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1OCC(C)C)C2(C)C ZINC000255218991 KG Annotated Anodyne O=C1C=C2C([C@@H]3CC4=C([C@@H]5CC6=CC(=O)O[C@]67C[C@H]5N5CCCC[C@H]57)C(=O)O[C@@]45C[C@@H]3N3CCC[C@@H]35)=C[C@@H]3C[C@@]2(O1)[C@H]1CCCN31 ZINC000255219021 KG Annotated Anodyne O=C1C=C2C([C@@H]3CC4=C([C@@H]5CC6=CC(=O)O[C@]67C[C@H]5N5CCCC[C@@H]57)C(=O)O[C@@]45C[C@@H]3N3CCC[C@@H]35)=C[C@@H]3C[C@@]2(O1)[C@H]1CCCN31 ZINC000255219022 KG Annotated Anodyne C[C@H]1C[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@](O)([C@H](C)O)[C@H]2O)[C@@H](C)/C=C/C(=O)O[C@H](C)[C@@H](C)/C=C/C=C/C1=O ZINC000255219242 KG Annotated Mild CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(=O)c5ccccc5)[C@]5(C)[C@](O)([C@H](C)O)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255219461 KG Annotated Anodyne C[C@]12CC[C@H](OC(=O)CCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255219495 KG Annotated Anodyne C[C@]12CC[C@H](OC(=O)CCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255219496 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3C(=CC[C@H]4[C@]5(C)C[C@@H](OC(C)=O)[C@H]([C@@](C)(O)C(C)=O)[C@@]5(C)CC(=O)[C@]43C)C(C)(C)C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000255219505 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(C)C3=CC[C@]4(C)[C@H]5[C@H](O)C[C@@H](C(C)C)[C@]5(C)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000255219558 KG Annotated Anodyne C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)OC2=C1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O ZINC000255219563 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CCC6=C7O[C@@H]8CO[C@]9(C)OC[C@@]7(CC[C@@H]65)[C@H]89)C4)[C@H](O)[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255219652 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1C(=O)[C@@]23CO[C@@](C)([C@H](OC(C)=O)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)c5cccnc5)[C@@H]4[C@H]2OC(C)=O)[C@@H]3[C@@H]2[C@H]1C[C@]2(C)OC(C)=O ZINC000255219713 KG Annotated Anodyne CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)[C@@H](O)CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000255220068 KG Annotated Anodyne CC[C@]1(O)C[C@@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2cc3c(cc2[C@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O ZINC000255220091 KG Annotated Clean C/C=C/C=C/C=C/C(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)/C=C/C=C/C[C@@H](O)/C(C)=C/C=C/CC[C@@H](C)CC)[C@@H](O)[C@H](O)[C@H]1O ZINC000255220190 KG Annotated Anodyne C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)C[C@]3(O)OC[C@@](C)(O3)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@@H](OC(=O)/C(C)=C/C)[C@]12O ZINC000255220240 KG Annotated Mild C[C@H](OC(=O)c1ccccc1)[C@]1(O)CC[C@]2(O)[C@]3(O)[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C ZINC000255220319 KG Annotated Anodyne C[C@H](OC(=O)c1ccccc1)[C@]1(O)CC[C@]2(O)[C@]3(O)[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C ZINC000255220320 KG Annotated Anodyne C[C@H](OC(=O)c1ccccc1)[C@]1(O)CC[C@]2(O)[C@@]3(O)[C@@H](C[C@@H](OC(=O)c4ccccc4)[C@]12C)[C@@]1(C)CC[C@H](O)CC1=C[C@H]3O ZINC000255220321 KG Annotated Anodyne CN[C@H]1[C@@H](O)C[C@H](O[C@H]2C/C=C(\C)C[C@](C)(O)[C@H](O)/C=C/CC[C@H](C)CNC(=O)/C=C/C=C/[C@@H]2C)O[C@@H]1C ZINC000255220330 KG Annotated Anodyne C[C@]12C[C@H]3O[C@@]45OCO[C@@H]4CCO[C@H]5O[C@H]3C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C3=CC(=O)OC3)=CC[C@]12O ZINC000255220331 KG Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1OC(C)=O)C(=O)c1cccc(O)c1C3=O ZINC000255220380 KG Annotated Clean CC1=CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)O)[C@@](C)(COS(=O)(=O)O)[C@@H]5CC[C@]43C)[C@]2(C)[C@H]1C ZINC000255220423 KG Annotated Anodyne CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000255220467 KG Annotated Mild CC(=O)OC(C)(C)/C=C\C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000255220468 KG Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@@H]1[C@@H](O)C[C@@]2(C)[C@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000255220469 KG Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C ZINC000255220470 KG Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@@H](C[C@@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C ZINC000255220471 KG Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C ZINC000255220472 KG Annotated Mild CC(=O)OC(C)(C)/C=C\C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000255220473 KG Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@H](C[C@@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C ZINC000255220474 KG Annotated Mild CC(=O)OC(C)(C)/C=C\C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@@H](C[C@@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C ZINC000255220475 KG Annotated Mild CO[P@@](=O)(O)O[C@@H]1[C@H]2O[C@@H]([C@@H](C)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@H]3[C@H]([C@H]12)[C@@H](O)[C@@H](O)[C@H]1[C@@H](O)[C@H](O)CC[C@]31C ZINC000255220496 KG Annotated Anodyne CC[C@@H](C)[C@H](O)C(=O)O[C@H]1[C@H](OC=O)[C@H]2[C@@](C)([C@H](O)C[C@H]3C(C)(C)OC(=O)C[C@H](OC(C)=O)[C@@]32C)[C@@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]13C ZINC000255220527 KG Annotated Anodyne C=C(C)[C@@]12O[C@@]34CCCCCCC[C@@H](C)[C@H]5[C@H](C)[C@H](OC(=O)c6ccccc6)[C@@]6(O)[C@H](O)[C@@]7(CO)O[C@H]7[C@@H]([C@H]1O3)[C@@](C[C@H]2O)(O4)[C@H]56 ZINC000255220549 KG Annotated Mild CO[C@@H]1[C@H](O[C@H]2C[C@@]3(O)CC(=O)O[C@@H](/C=C/C=C/C#C[C@H]4C[C@@H]4Cl)C/C(C)=C/[C@@H](OC)[C@@H](C)[C@H](O3)[C@@H]2C)O[C@H](C)[C@@H](O)[C@]1(C)O ZINC000255220624 KG Annotated Reactive CCCC(=O)O[C@@H]1[C@@H](C(C)C)[C@@H]2[C@@H]3O[C@@H](C[C@@](C)(O)[C@H](O)CC[C@]3(C)OC(=O)CCC)[C@@H]2[C@@](C)(O)[C@H]1OC(C)=O ZINC000255220660 KG Annotated Anodyne C=C(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]13C ZINC000255220669 KG Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](C(=O)O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@H]2[C@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000255220706 KG Annotated Mild COC(=O)[C@H]1[C@H](O)[C@@H](C)[C@H](O)[C@H](C)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/[C@](C)(O)[C@H](O)[C@H](C)[C@H]1O ZINC000255220810 KG Annotated Mild CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]24C)[C@@H]3C1 ZINC000255220840 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)CO)[C@@H](O)C[C@@]3(C)[C@H]5C[C@H](O)[C@@H]4C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255220981 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)CO)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255220982 KG Annotated Anodyne CC[C@H](C)[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)/C=C/[C@@H]1C ZINC000255221129 KG Annotated Anodyne CC[C@H](C)[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)/C=C/[C@@H]1C ZINC000255221130 KG Annotated Anodyne C/C(=C/C=C\C[C@H](O)C[C@@H]1CCC[C@H]2O[C@@](O)(CC[C@@H]3CC[C@H](O3)C(=O)O1)[C@H](O)[C@@H](O)[C@@H]2C)C/C=C\C=C/CCO ZINC000255221136 KG Annotated Anodyne COC(C)(C)[C@@H](OC(C)=O)[C@@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CC[C@@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C ZINC000255221158 KG Annotated Anodyne CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4C[C@@H](OC(C)=O)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255221241 KG Annotated Anodyne C=C1[C@@H]([C@@](C)([C@H](CC(=O)OCC)OC(C)=O)[C@H]2CC(=O)O[C@]2(C)CO)C[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000255221245 KG Annotated Mild C[C@@]12CC[C@]3(C)C(=C1C[C@@](C)(CO)[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)C2)CC[C@@H]1[C@@]2(C)CC[C@H](O)[C@](C)(C(=O)O)[C@H]2CC[C@]13C ZINC000255221679 KG Annotated Anodyne C[C@@]12CC[C@]3(C)C(=C1C[C@@](C)(CO)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2)CC[C@@H]1[C@@]2(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]2CC[C@]13C ZINC000255221680 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@@H](C(C)=O)[C@@]2(C)[C@@H]1O ZINC000255221702 KG Annotated Anodyne C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@H](C)CC ZINC000255221765 KG Annotated Mild C/C=C(\C)C(=O)O[C@@H]1[C@]2(O)[C@H]3O[C@@]4([C@H](C)CC)O[C@@]5(CC[C@]6(C)C(=CC(=O)O[C@H]6c6ccoc6)[C@@]35O4)[C@]3(C)[C@@H]([C@@H](O)C(=O)OC)[C@@]1(C)C[C@]23O ZINC000255221772 KG Annotated Anodyne C/C=C(\C)[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C ZINC000255221846 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255221855 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1OC)C2(C)C ZINC000255221943 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1C(=O)[C@H]([C@H](C)OC(C)=O)[C@H]2[C@H]([C@@]3(C)CO3)[C@@H](OC(=O)/C=C(\C)[C@H](C)OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@]3(CO3)[C@H]12 ZINC000255222247 KG Annotated Anodyne CC[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H](N(C)C)[C@@H](O[C@@H]4C[C@H](O)[C@H]([C@@H]5CC[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000255222253 KG Annotated Clean CC1=C[C@@H]2O[C@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OCC/C(C)=C/C(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1 ZINC000255222415 KG Annotated Anodyne CC1=CC(=O)OC[C@@]23CCC(C)=C[C@@H]2O[C@H]2C[C@H](OC(=O)C=CC=C[C@H]([C@H](C)O)OCC1)[C@]3(C)[C@]21CO1 ZINC000255222416 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)OCC/C(C)=C/C(=O)OC[C@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000255222417 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H]([C@@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000255222418 KG Annotated Anodyne CCO[C@H]1C[C@@H]2C[C@@H]([C@@]3(C)[C@H](C)C[C@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H]3CC[C@H](OC(C)=O)[C@]43CO3)O[C@@H]2O1 ZINC000255222434 KG Annotated Anodyne C=C(C)[C@H]1C[C@H](O)[C@@](C)(O)[C@H](OC(=O)/C(C)=C\C)[C@H](OC(C)=O)[C@H]2O[C@@]2(C)[C@H](OC(=O)/C(C)=C\C)[C@H]1OC(=O)[C@H](C)CC ZINC000255222510 KG Annotated Mild C=C(C)[C@H]1C[C@@H](O)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)[C@@H](OC(C)=O)[C@H]2O[C@]2(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(=O)[C@H](C)CC ZINC000255222511 KG Annotated Mild C=C(C)[C@H]1C[C@@H](O)[C@](C)(O)[C@@H](OC(=O)/C(C)=C\C)[C@@H](OC(C)=O)[C@@H]2O[C@]2(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(=O)[C@H](C)CC ZINC000255222512 KG Annotated Mild CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@H]3O[C@@H](C)[C@H](O[C@H]4O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]4O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O1)[C@H](O)[C@H]3O)[C@@H]2O ZINC000255222545 KG Annotated Anodyne CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]4O)[C@@H](OC(=O)[C@@H](C)CC)[C@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O1)[C@H](O)[C@@H]3O)[C@@H]2O ZINC000255222546 KG Annotated Anodyne CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)C(C)C)[C@H](O)[C@H]4O)[C@H](OC(=O)[C@@H](C)CC)[C@H]3O)[C@@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O1)[C@H](O)[C@H]3O)[C@@H]2O ZINC000255222547 KG Annotated Anodyne C[C@@H]1C2=C3C=C[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C ZINC000255222551 KG Annotated Anodyne C[C@@H]1O[C@H](O[C@@]23C(=O)C[C@](C)(O)C[C@]2(O)C=Cc2c(O)c4c5c(c(-c6ccccc6)c(=O)oc5c23)C=C([C@H]2C[C@@H](O[C@@H]3CC[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O3)[C@H](O)[C@@H](C)O2)C4=O)CC[C@H]1O ZINC000255222565 KG Annotated Mild C[C@@H]([C@@H]1CCCCCN1C)[C@@H]1C=C[C@@H]2[C@H]3CC=C4C[C@](O)(O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C ZINC000255222611 KG Annotated Anodyne C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4[C@](C)(CO)C(=O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255222664 KG Annotated Anodyne CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@H]5C[C@H](O)[C@@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255222676 KG Annotated Anodyne CC[C@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@H](C)O[C@H]5O[C@@H]4[C@H](C)O3)[C@H](C)O2)c2cc3c(cc2[C@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O ZINC000255222700 KG Annotated Clean CCCC(=O)O[C@]1(C)CC[C@@H]2O[C@]2(C)C[C@H]2O[C@@H]1[C@H]1[C@@H]2[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C(C)C ZINC000255222701 KG Annotated Anodyne C[C@]12C[C@H]3O[C@@]45OCO[C@@H]4CCO[C@H]5O[C@H]3C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O ZINC000255222922 KG Annotated Anodyne C[C@]12C[C@H]3O[C@@]45OCO[C@@H]4CCO[C@H]5O[C@@H]3C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O ZINC000255222923 KG Annotated Anodyne CO[C@@H]1C=C2[C@@](C)(C[C@@H](O)[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]23C)[C@@H]1[C@H]1CC(=O)[C@H](O)C(C)(C)O[C@@H]1OC(C)=O ZINC000255222925 KG Annotated Mild CC[C@@]1(O)CN2CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C[C@](O)(C2)C1 ZINC000255223076 KG Annotated Anodyne CC(C)=C[C@H](O)C[C@]1(C)O[C@@H]1[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2 ZINC000255223343 KG Annotated Anodyne CC(C)=C[C@H](O)C[C@]1(C)O[C@H]1[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2 ZINC000255223346 KG Annotated Anodyne CC(C)=C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C ZINC000255223405 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC(=O)[C@@]1(C)O[C@H]14 ZINC000255223747 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC(=O)[C@]1(C)O[C@H]41 ZINC000255223750 KG Annotated Anodyne CC(C)[C@@H](C)[C@@]1(C)C(=O)C[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)C3=CC[C@@]2(C)[C@@H]1C(=O)O ZINC000255224060 KG Annotated Anodyne COC(=O)C1=C2[C@]3(O)C[C@H]4C[C@H]5[C@@H]3CC[C@@H](C)N5[C@@]24[C@H]2CC[C@@H](OC(C)=O)[C@@H](OC)[C@@H]2[C@H]1C(=O)Oc1ccccc1 ZINC000255224089 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(C)=O)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255225055 KG Annotated Anodyne C=CC(=C)CC/C=C(\C)CC[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(C)(C)O ZINC000255225062 KG Annotated Mild C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@H]1[C@@H](I)[C@H](OC(=O)CC)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(CO2)[C@@H]1[C@@H]3OC(C)=O ZINC000255225424 KG Annotated Reactive C=C(C)[C@]1(OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](C)[C@@]2(O)[C@@H]([C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(C)=O)[C@@H](C)C[C@H]24)[C@@H]3OC(C)=O)[C@H]1OC(C)=O ZINC000255225520 KG Annotated Mild C=C(C)[C@]1(OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](C)[C@@]2(O)[C@@H]([C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(C)=O)[C@@H](C)C[C@@H]24)[C@@H]3OC(C)=O)[C@H]1OC(C)=O ZINC000255225521 KG Annotated Mild CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@]2(C)C(C)(C)[C@@H](O)CC[C@]12C ZINC000255225666 KG Annotated Anodyne CCC(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@@H](C(C)=O)[C@@]2(C)[C@@H]1OC(C)=O ZINC000255225682 KG Annotated Anodyne CC(=O)O[C@H]1[C@@H]2O[C@]2([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@@]12O ZINC000255226106 KG Annotated Mild CC(=O)O[C@H]1/C(C)=C\[C@@]23O[C@@]2(C[C@H](C)[C@H]3OC(C)=O)C(=O)[C@@H](C)[C@H](OC(C)=O)[C@@H]2[C@@H]([C@H]1OC(=O)c1cccnc1)C2(C)C ZINC000255226109 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]2(C)[C@@]1(O)[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000255226306 KG Annotated Mild CC(=O)O[C@@]1([C@H]2OC2(C)C)C[C@@H](C)[C@H]2[C@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C ZINC000255226361 KG Annotated Anodyne CC(=O)O[C@@]1([C@H]2OC2(C)C)C[C@@H](C)[C@H]2[C@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C ZINC000255226362 KG Annotated Anodyne C[C@@H]1[C@@H](O)[C@@]2(O[C@H]3C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]31)O[C@H]2C(C)(C)O ZINC000255226370 KG Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H](O)[C@H](C)OCC/C(C)=C/C(=O)OC[C@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000255226371 KG Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H](O)[C@@H](C)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000255226372 KG Annotated Anodyne C/C(=C/CC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O)C[C@]12C)CO ZINC000255226545 KG Annotated Anodyne CO[C@H]1[CH][C@H]2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H]3[CH][C@H]4OCO[C@@H]4[C@H](OC)[C@H]3[C@@H]2[C@@H](OC)[C@@H]1OC ZINC000255226721 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)O[C@@H]2[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@@]23O[C@@H]([C@H](C)[C@@H]3O)[C@H](OC(C)=O)C1(C)C ZINC000255226726 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1C[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)CC[C@]2(C)[C@H]1[C@H](C)CCC=C(C)C ZINC000255226798 KG Annotated Anodyne CC(=O)O[C@@H](C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O)/C(C)=C\[C@H](O)C/C=C(\C)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC[C@]1(C)OC(C)=O ZINC000255226805 KG Annotated Mild CC(=O)O[C@@H](C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O)/C(C)=C\[C@H](O)C/C=C(/C)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC[C@]1(C)OC(C)=O ZINC000255226807 KG Annotated Mild CC(=O)O[C@@H](C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O)/C(C)=C/[C@H](O)C/C=C(/C)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC[C@]1(C)OC(C)=O ZINC000255226810 KG Annotated Mild CC[C@]1(O)C[C@@H](O[C@H]2C[C@H](NC)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2cc3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000255226829 KG Annotated Clean C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C ZINC000255226833 KG Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@H](O)[C@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@]4(C)CC[C@]34C[C@@]43CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000255227016 KG Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@H](O)[C@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@]4(C)CC[C@]34C[C@@]43CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000255227019 KG Annotated Anodyne CC1(C)O[C@@H]([C@H](O)C(C)(C)O)O[C@@H]2[C@@H]1O[C@H]1CC[C@]3(C)[C@@]4(C)c5[nH]c6cc(C[C@@H](O)C(C)(C)O)ccc6c5C[C@@H]4CC[C@@]3(O)[C@]13O[C@H]23 ZINC000255227106 KG Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(=O)c3cccnc3)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@H](C)CC ZINC000255227112 KG Annotated Mild CC(=O)O[C@H]1C[C@@H]([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@@]12O ZINC000255227480 KG Annotated Mild CC(=O)O[C@H]1C[C@H]([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@@]12O ZINC000255227481 KG Annotated Mild C=C1[C@H]2C[C@@H]3[C@H]4N(C)C[C@]5(C)CCC[C@]46[C@H]([C@H]2O)[C@]3(CC(=O)[C@H]56)[C@@H]1OC(=O)c1ccc(OC)c(OC)c1 ZINC000255227482 KG Annotated Mild C=C1[C@H]2C[C@@H]3[C@@H]4N(C)C[C@]5(C)CCC[C@]46[C@H]([C@H]2O)[C@]3(CC(=O)[C@H]56)[C@@H]1OC(=O)c1ccc(OC)c(OC)c1 ZINC000255227483 KG Annotated Mild CC(C)[C@@H](O)C(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C ZINC000255227840 KG Annotated Anodyne C=C1[C@H]2C(=O)[C@]3(C)[C@@H](CC(=O)OC)C(C)(C)[C@@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]3O[C@@]13[C@H](OC(C)=O)C(=O)O[C@@H](c1ccco1)[C@]3(C)[C@H]2O ZINC000255228033 KG Annotated Mild CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O[C@H]5[C@H](CO[C@@H]6OC[C@](O)(CO)[C@H]6O)O[C@H](O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000255228412 KG Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)[C@@H](C)[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)/C=C/[C@H]1C ZINC000255228418 KG Annotated Anodyne C[C@@H]1C[C@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@H]1[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]5CC=C4[C@]1(C)[C@H]3O ZINC000255228620 KG Annotated Anodyne C[C@@H]1C[C@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@H]1[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O ZINC000255228624 KG Annotated Anodyne C[C@@H]1C[C@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@H]1[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]5CC=C4[C@]1(C)[C@H]3O ZINC000255228628 KG Annotated Anodyne C[C@@H]1C[C@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@H]1[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O ZINC000255228631 KG Annotated Anodyne C[C@@H]1C[C@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@H]1[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O ZINC000255228633 KG Annotated Anodyne C[C@@H]1C[C@H]2O[C@@]3(O[C@H]2C(C)(C)O)[C@@H](O)[C@@]2(C)C4=CC[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 ZINC000255228635 KG Annotated Anodyne CC(C)=CC[C@@H](O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)/C(C)=C/C=C/C(C)=C/[C@@](C)(O)C/C=C/C=C/C(=O)O ZINC000255228778 KG Annotated Anodyne CC(=O)O[C@@H]1/C(C)=C/[C@@]23O[C@@]2(C[C@@H](C)[C@H]3O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@@H]1OC(=O)c1ccccc1)C2(C)C ZINC000255228808 KG Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)C(=O)[C@@]23C[C@@H](C)[C@@H](OC(C)=O)[C@]2(C=C(C)[C@@H](O)[C@@H](OC(=O)CC(C)C)[C@H]2[C@@H]1C2(C)C)O3 ZINC000255229080 KG Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)C(=O)[C@@]23C[C@@H](C)[C@@H](OC(C)=O)[C@]2(/C=C(\C)[C@@H](O)[C@@H](OC(=O)CC(C)C)[C@H]2[C@@H]1C2(C)C)O3 ZINC000255229083 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)[C@]34OC(=O)O/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@H]3O[C@@]3(C)[C@@H](C)[C@H]24)cc1 ZINC000255229182 KG Annotated Anodyne COc1ccc(C[C@@H]2NC(=O)[C@@]34OC(=O)O/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]3O[C@]3(C)[C@@H](C)[C@H]24)cc1 ZINC000255229192 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)[C@]34OC(=O)O/C=C/[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]3[C@H]3O[C@@]3(C)[C@H](C)[C@H]24)cc1 ZINC000255229195 KG Annotated Anodyne COc1ccc(C[C@@H]2NC(=O)[C@@]34OC(=O)O/C=C\[C@@](C)(O)C(=O)[C@H](C)C/C=C/[C@H]3[C@@H]3O[C@]3(C)[C@@H](C)[C@@H]24)cc1 ZINC000255229199 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@H](C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255229287 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000255229292 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255229296 KG Annotated Anodyne CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O[C@H]5[C@H](CO[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)O[C@H](O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000255229767 KG Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(CO)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255230216 KG Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@@](C)([C@@H](OC(=O)COC(=O)CC(C)C)/C=C\C(COC(=O)CC(C)C)=C/[C@@H]3OC(=O)[C@H](C)[C@]31O)[C@@H](OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]21CO1 ZINC000255230745 KG Annotated Anodyne CCCCCC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c43)[C@H](O)[C@H]2OC(=O)/C=C/C=C/C[C@H](O)[C@H](C)CCC/C=C/[C@H](C)CC)[C@H](O)[C@H](O)[C@@H]1O ZINC000255230909 KG Annotated Anodyne CCCCCCCCCCCCCCC[C@H](CC(=O)OC[C@H](CO)OC(C)=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O)[C@H]1OC(C)=O ZINC000255231116 KG Annotated Mild C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]3(C)CC[C@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255231359 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)C=C[C@]4(O)O[C@@H](OC)[C@@H]([C@]4(C)[C@@H]23)[C@]1(C)[C@@]12O[C@@H]1C[C@@H](C1=C[C@H](OC)O[C@@H]1OC)[C@]2(C)C=O ZINC000255231459 KG Annotated Mild C=C(C)[C@@H]1C=C[C@H](OC(C)=O)[C@]23CO[C@](O)([C@]4(OC(C)=O)C[C@@H](C)[C@@H](OC(=O)CCC)[C@H]4[C@@H]2OC(=O)c2cccnc2)[C@](C)(O)[C@@H]13 ZINC000255231963 KG Annotated Mild CC[C@]12C[C@]34CC(C(=O)OC)=C5Nc6ccccc6[C@@]5(CCN3[C@H]1[C@@H]1C[C@]3([C@H](C)O)[C@@H]5O[C@@H]5CN5CC[C@@]6(c7ccccc7N[C@@]16O2)[C@@H]53)[C@@H]4O ZINC000255233387 KG Annotated Anodyne CC[C@]12C[C@]34CC(C(=O)OC)=C5Nc6ccccc6[C@@]5(CCN3[C@H]1[C@@H]1C[C@]3([C@@H](C)O)[C@@H]5O[C@@H]5CN5CC[C@@]6(c7ccccc7N[C@@]16O2)[C@@H]53)[C@H]4O ZINC000255233388 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@H](O)[C@@H]2[C@H](C)N(C)C)[C@@H]2CC[C@H]3[C@@H](O)[C@@H](N4C[C@@H](C(C)C)C4=O)C[C@@H](OC(C)=O)[C@]3(C)[C@H]21 ZINC000255233647 KG Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](C)O[C@@H]1O[C@@]1(C)C[C@H](C=C(C)C)O[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]13 ZINC000255234165 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@@]5(O)[C@@H](OC(=O)c6ccc(OC)c(OC)c6)CC[C@@]3(C)[C@@H]5C[C@@H](OC(C)=O)[C@H]4[C@@]21O ZINC000255234243 KG Annotated Anodyne C/C(=C/CC[C@](C)(O)[C@@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@H](O)C[C@]12C)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255234613 KG Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]12[C@@H]([C@@H](O)[C@]3(O)O[C@H]1OC[C@]1(C)[C@@H](O)CC[C@]3(C)[C@H]4CC[C@H](C(O)(OC)OC)CC4=CC[C@@H]13)C(C)(C)CC[C@H]2O ZINC000255234681 KG Annotated Mild CO[C@@H]1/C=C(\C)C[C@H](/C=C/C#C[C@H]2C[C@@H]2Cl)OC(=O)[C@@H](C)[C@]2(O)C[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@](C)(O)[C@H]3OC)[C@@H](C)[C@@H](O2)[C@@H]1C ZINC000255234912 KG Annotated Reactive C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O ZINC000255234949 KG Annotated Anodyne C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@H]5[C@@H](O)C[C@@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]13)O[C@@H]2C(C)(C)O ZINC000255234950 KG Annotated Anodyne C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]13)O[C@@H]2C(C)(C)O ZINC000255234952 KG Annotated Anodyne CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)[C@H]4CC(C)=C(CO)C(=O)O4)[C@@H]3C[C@@H]3O[C@]32[C@H]1O ZINC000255234961 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O ZINC000255235054 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C(/C)C(C)C)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O ZINC000255235059 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2[C@]3(CO3)[C@@H](OC(=O)CC(C)C)C[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)CC[C@@]2(CI)O[C@@]13[C@H](C)C(=O)O[C@@H]3[C@@H]2Cl ZINC000255235291 KG Annotated Reactive CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)[C@@H](O)[C@@]34O[C@H](C(C)(C)OC(C)=O)[C@@H](C[C@@H](C)[C@@H]3[C@@]12C)O4 ZINC000255235538 KG Annotated Anodyne C=C(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@@H]4[C@]1(C)[C@H]3O ZINC000255235694 KG Annotated Mild CC[C@@]1(O)C[C@H](O[C@H]2CC[C@H](O[C@H]3C[C@@H](O)[C@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000255235710 KG Annotated Clean C/C=C(\C)C(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)C=C[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C ZINC000255235990 KG Annotated Anodyne C[C@H](CC(=O)CC(C)(C)O)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CCC4=C(CC3=CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C4(C)C ZINC000255236909 KG Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(=O)C(C)C)[C@H](O)[C@@H]2[C@H]1OC(=O)[C@H](C)CC ZINC000255237388 KG Annotated Mild CO[C@H]1[C@@H](OC(=O)c2ccccc2)[CH][C@H]2C[C@H](C)[C@@](C)(O)C[C@H]3[CH][C@@H](OC)[C@H](OC)[C@H](OC)[C@@H]3[C@H]2[C@@H]1OC ZINC000255237851 KG Annotated Anodyne COC(=O)C[C@H]1[C@@]2(C)C[C@]34O[C@@]5(C)O[C@@]6(CC[C@]7(C)[C@H]8[C@](C(=O)C(C)C)(C(=O)O[C@H]([C@@]3(O)[C@H]2O)[C@]86O5)c2occc2[C@@H]7OC(=O)C(C)C)[C@]14C ZINC000255238547 KG Annotated Anodyne C[C@@H]1CC(=O)[C@@]2(O)c3c(c(O)c4c5c(c(-c6c[nH]c7ccccc67)c(=O)oc35)C=C([C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)C4=O)C=C[C@@]2(O[C@@H]2C[C@@H](N(C)C)[C@@H](O[C@@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)[C@@H](C)O2)C1 ZINC000255240679 KG Annotated Mild CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H]([C@H](C)OC(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255240771 KG Annotated Anodyne CC[C@]1(O)C[C@H](O[C@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2OC)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000255241731 KG Annotated Clean C=C1[C@@H]2CC[C@@]3(O)[C@@]4(C)[C@H](C[C@H](OC(C)=O)[C@]3(C2)[C@@H]1OC(C)=O)[C@](C)(C(=O)OC)CC[C@H]4OC(=O)[C@@]1(C)O[C@@H]1C ZINC000255242667 KG Annotated Mild CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255243151 KG Annotated Anodyne CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255243154 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(C)C3=CC[C@]4(C)[C@@H]5[C@@H]6C[C@@H](C(C)C)[C@@]5(CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO6 ZINC000255243185 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O[C@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35C[C@H](O)[C@@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)O)O1 ZINC000255243620 KG Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35C[C@@H](O)[C@]2(C)[C@H]1[C@]1(C)CC[C@H](C(C)(C)O)O1 ZINC000255243626 KG Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C\C=C/C=C\CCC ZINC000255243693 KG Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)/C=C/C=C/C=C/CCC ZINC000255243696 KG Annotated Mild 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CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@]1(C)O[C@H]41 ZINC000255244014 KG Annotated Anodyne CC[C@]1(O)C[C@@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2cc3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000255244094 KG Annotated Clean C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@H]1[C@@H](I)[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)CC(C)C)[C@]2(CO2)[C@@H]1[C@@H]3OC(C)=O ZINC000255244402 KG Annotated Reactive C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C ZINC000255244627 KG Annotated Anodyne C[C@H](CC[C@@H](O)C(C)(C)O)[C@@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35[C@H](O)C[C@]12C ZINC000255244630 KG Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2[C@H](C)[C@@H]([C@@H]3C=C(C)C(=O)O3)O[C@@]23CC[C@]2(O)C[C@]45OC(=O)C[C@H]4OC(C)(C)[C@@H]5CC[C@H]2[C@@]13C ZINC000255245231 KG Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@H](C)CC[C@@H](O)C(C)(C)O ZINC000255245840 KG Annotated Anodyne CCCC(=O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@H](O[C@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)C/C=C/C=C/C(=O)[C@H](C)C[C@@H]3CC=O)[C@@H](O)[C@@H]2N(C)C)C[C@@]1(C)O ZINC000255246698 KG Annotated Mild CCCC(=O)O[C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@@H](C)C/C=C/C=C/C(=O)[C@@H](C)C[C@@H]3CC=O)[C@@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000255246699 KG Annotated Mild CCCC(=O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)C/C=C/C=C/C(=O)[C@H](C)C[C@@H]3CC=O)[C@@H](O)[C@@H]2N(C)C)C[C@@]1(C)O ZINC000255246700 KG Annotated Mild CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(=O)c5ccc(O)cc5)[C@]5(C)[C@](O)(C(C)=O)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@@H](C)[C@@H]1O ZINC000255246981 KG Annotated Anodyne CO[C@@H]1CO[C@@H](O[C@H]2CC[C@@]3(C)[C@H](C2)[C@H](O)C[C@@]2(O)[C@@H]4[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)[C@H](OC)[C@H]1O ZINC000255247064 KG Annotated Anodyne CO[C@@H]1CO[C@@H](O[C@H]2CC[C@@]3(C)[C@H](C2)[C@H](O)C[C@]2(O)[C@H]3CC[C@@]3(C)[C@H]2[C@@H](OS(=O)(=O)O)[C@H](O)[C@@H]3[C@H](C)CCCC(C)C)[C@H](OC)[C@@H]1O ZINC000255247068 KG Annotated Anodyne C/C=C/C(=O)C[C@H](O)CCC(O)(O)C[C@H](C)[C@H](O)CCCNC(=O)[C@H](C)[C@H](O)CNC(=O)C[C@H](O)[C@H](C)CCCC[C@H](O)CC[C@@H](C)/C=C(\C)[C@H](C)CO ZINC000255247131 KG Annotated Mild C=C1[C@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2COC(C)=O)[C@@H](COC=O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000255247217 KG Annotated Mild C/C1=C\[C@H]2[C@@H](O)C=C(C=O)C[C@]23OC(=O)C(=C3O)C(=O)[C@]2(C)[C@@H](C=C[C@@H]3[C@@H](O)[C@@H](C)C[C@H](C)[C@H]32)/C(C)=C/C[C@@H]1O ZINC000255247464 KG Annotated Reactive CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@H](C)C[C@@H](C)[C@@H](O)/C=C/C=C/[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000255247914 KG Annotated Anodyne CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC=C2[C@@H]3CC(C)(C)[C@@H](O)[C@H](O)[C@]3(CO)[C@H](O)[C@H](O)[C@]21C ZINC000255248000 KG Annotated Mild C/C=C\C=C\[C@@H]1O[C@@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)C1(C)C ZINC000255248695 KG Annotated Mild C/C=C\C=C\[C@@H]1O[C@@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@@H](C)[C@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C1(C)C ZINC000255248697 KG Annotated Mild CC(=O)OC[C@]12CC[C@H](OC(C)=O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312 ZINC000255248740 KG Annotated Anodyne CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(=O)c3cccnc3)[C@]3(C)OC[C@]4(C(=O)[C@H](OC(=O)c5cccnc5)[C@@H]5C[C@](C)(OC(C)=O)[C@@H]5[C@H]43)[C@H](OC(C)=O)[C@@H]12 ZINC000255248791 KG Annotated Anodyne CCC(=O)O[C@H]1[C@@H](C)C[C@@]2(OC(C)=O)[C@@H]1[C@H](OC(C)=O)[C@@]13CO[C@](C)([C@@H]1[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@H](OC(=O)c1cccnc1)C3=O)[C@H]2OC(=O)c1cccnc1 ZINC000255248794 KG Annotated Anodyne CC(C)=C[C@H]1C[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2CC[C@]3(C)[C@@H]2[C@@H](C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@]23C)O1 ZINC000255248879 KG Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C ZINC000255248909 KG Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255248913 KG Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255248918 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1OC[C@]23[C@@H](OC(C)=O)[C@@H](C(C)=O)[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 ZINC000255249192 KG Annotated Anodyne CC(=O)[C@]1(O)CC[C@@]2(O)[C@@]3(O)CC=C4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@@]12C ZINC000255249674 KG Annotated Anodyne CC(=O)[C@]1(O)CC[C@]2(O)[C@]1(C)[C@H](OC(=O)/C=C\c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@@H](O)CC3=CC[C@@]12O ZINC000255249675 KG Annotated Anodyne CC(=O)[C@]1(O)CC[C@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@@H](O)CC3=CC[C@@]12O ZINC000255249677 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H](C)[C@@H](C)[C@@H](OC(=O)[C@H](C)CC)[C@@H]2[CH][C@H]3OCO[C@@H]3[C@H](O)[C@H]2[C@H]2[C@@H]1[CH][C@H](OC)[C@H](OC)[C@@H]2OC ZINC000255249742 KG Annotated Anodyne C/C(=C\C=C\[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O)C(=O)O ZINC000255249785 KG Annotated Mild COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000255250596 KG Annotated Anodyne C[C@H]1CC[C@@H]([C@H](C)[C@H]2CC[C@@H]3[C@@H]4CC(=O)[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@@H]4C[C@@H]3[C@@H]2C)N(C)C1 ZINC000255250599 KG Annotated Anodyne CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)CCC[C@H](O)[C@H](C)[C@H](OC)[C@@H]2[CH]O[C@@H](N2)[C@H]2[CH]O[C@H](N2)[C@@H]2[CH]O[C@H](/C=C/CC[C@H]1C)N2)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC ZINC000255250662 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2CC3=CC[C@H]4C(=O)[C@@](O)(c5ccoc5C)CC[C@@H]4[C@@]3(C)C[C@H]2O)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1 ZINC000255251110 KG Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@H](C)O[C@H](O[C@@H]4CC5=CC[C@H]6C(=O)[C@@](O)(c7ccoc7C)CC[C@@H]6[C@@]5(C)C[C@H]4O)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255251114 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4CC5=CC[C@H]6C(=O)[C@@](O)(c7ccoc7C)CC[C@@H]6[C@@]5(C)C[C@H]4O)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255251117 KG Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@]3(C)[C@@H]5[C@@H](O)C[C@H]4C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000255251669 KG Annotated Anodyne C=C1[C@H]([C@]2(C)C=CC(=O)O[C@@]3(C)COC(=O)C[C@@H]23)[C@H](OC=O)[C@@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000255251706 KG Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000255251708 KG Annotated Mild C[C@H](CC(=O)CC(C)(C)O)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35[C@@H](O)C[C@]12C ZINC000255252298 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](O)[C@]4(C)[C@@H](C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000255253011 KG Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@@H]5CC[C@@]6(C)C(=CC[C@@]7(O)[C@@H]6C[C@@H](O)[C@]6(C)[C@@H](C(C)=O)CC[C@]67O)C5)C[C@H]4OC)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255253015 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](O)[C@]4(C)[C@H](C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000255253020 KG Annotated Anodyne CC(C)=C[C@@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C ZINC000255253066 KG Annotated Mild CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C ZINC000255253068 KG Annotated Mild C/C=C1/CN2CC[C@@]34C5=CC(=O)C(c6cc7c(cc6OC)N(C)[C@H]6[C@@H]8C[C@@H]9[C@@H]%10C(=O)[C@]76C[C@@H]%10N8C[C@]96O[C@@H]6C)=CC5=N[C@@]23CC[C@@H]1[C@H]4C(=O)OC ZINC000255253179 KG Annotated Mild C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@]5(C(=O)O[C@H]6C[C@@H](C)[C@@H]7[C@@H](OC(C)=O)C[C@H](O)[C@@]7(C)C[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@H]4O ZINC000255253989 KG Annotated Mild CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4C=C[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@@]1(C)O[C@@H]41 ZINC000255254077 KG Annotated Anodyne CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C\C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C ZINC000255254505 KG Annotated Anodyne C=C1[C@H]([C@]2(C)[C@H](OC(C)=O)CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@@H](OC=O)[C@@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000255254613 KG Annotated Mild C=C1[C@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@]3(C)COC(=O)C[C@@H]32)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000255254617 KG Annotated Mild C[C@@H]1C[C@]2(C(C)(C)O)CO[C@]3(O2)[C@H](O)[C@@]2(C)[C@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 ZINC000255254908 KG Annotated Anodyne C=C1[C@@H]2[C@@H](O[C@@H](CC(=O)OCC)[C@@]2(C)[C@H]2CC(=O)O[C@]2(C)CO)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000255255047 KG Annotated Mild CC[C@@]12CC(C(=O)OC)=C3N=C4C(=CC(=O)C(O)=C4OC)[C@@]34CCN([C@@H]3c5cc6c(cc5O[C@@H]3[C@H]1O)NC1=C(C(=O)OC)C[C@]3(CC)[C@@H]5O[C@@H]5CN5CC[C@@]16[C@@H]53)[C@@H]24 ZINC000255255287 KG Annotated Mild CC(=O)O[C@H]1C[C@H]([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@]12O ZINC000255255473 KG Annotated Mild C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@H](OC(C)=O)C(C)C)[C@H]3O[C@]132 ZINC000255255514 KG Annotated Mild CC(=O)O[C@H]1C[C@H](O)C[C@H]2C=C[C@H]3[C@@H]4CC[C@H]([C@@](C)(O)[C@H](O)C[C@@H]5OCC(=O)[C@@H]5C)[C@@]4(C)CC[C@@H]3[C@]21C ZINC000255255739 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@H](O)[C@H]1O ZINC000255256139 KG Annotated Anodyne COC[C@]12C=N[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)CC2)[C@@H]1C[C@@H]2[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(OC)cc1 ZINC000255256206 KG Annotated Anodyne CC1(C)[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@@H]3C[C@@H](O)C4=C5[C@](C)(O)[C@]6(C)CC[C@@]5(CC[C@@]4(C)[C@]3(C)CC[C@@H]12)C(=O)O6 ZINC000255256215 KG Annotated Anodyne CC1(C)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)C2=C3[C@](C)(O)[C@]4(C)CC[C@@]3(CC[C@]21C)C(=O)O4 ZINC000255256218 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@]2(O)[C@@H](OC(C)=O)C3=C4[C@@H](OC(=O)C(C)(C)O)C(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]3(C)[C@@H](CC(=O)OC)[C@@]1(C)C[C@@]32O ZINC000255256621 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H]2OC[C@@]3(C)[C@@H](OC(C)=O)C[C@@H](O)[C@](C)([C@H]23)[C@@H]2C[C@@H](O)O[C@@H]3C[C@H](C4=CCOC4=O)C(C)=C3[C@]21C ZINC000255256801 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@H]2OC[C@@]3(C)[C@@H](OC(C)=O)C[C@@H](O)[C@](C)([C@H]23)[C@@H]2C[C@@H](O)O[C@@H]3C[C@H](C4=CCOC4=O)C(C)=C3[C@]21C ZINC000255256802 KG Annotated Anodyne COC(=O)CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35C[C@@H](OC(C)=O)[C@]3(C)[C@@H]6[C@H](C[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)O[C@]2(C[C@H]6C)O[C@H](O)[C@@]3(C)O[C@H]32)OC[C@@H](O)[C@@H]1O ZINC000255256918 KG Annotated Anodyne CC(=O)O[C@H]1[C@@H]2O[C@]2([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@@]12O ZINC000255257571 KG Annotated Mild CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@@H]5C[C@@H](OC(C)=O)[C@]5(C)[C@](O)(C(C)=O)CC[C@]65O)C4)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255257584 KG Annotated Anodyne CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@]3(C)C4=C(CC[C@@H]3C2)C2=CC=C(C3=CC(=O)O[C@H]3O)[C@@]2(C)CC4)[C@@H]1O ZINC000255257721 KG Annotated Anodyne COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=C[C@H](O)OC4=O)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(=O)c4ccccc4)[C@@]1(C)[C@@H]23 ZINC000255257827 KG Annotated Anodyne CC(=O)O[C@@H](C)[C@@]12/C=C/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)/C=C(\CCO1)[C@@H]2OC(C)=O)[C@]3(C)[C@]41CO1 ZINC000255258119 KG Annotated Anodyne CO[C@@H]1[C@@H](O[C@H]2C[C@@]3(O)O[C@@H](C[C@@H](OC)/C=C(\C)C[C@H](/C=C/C=C/Br)OC(=O)[C@@H]3C)[C@@H]2C)O[C@H](C)[C@@H](OC)[C@@H]1O ZINC000255258467 KG Annotated Anodyne CC1=C(C)C(=O)O[C@H]([C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000255258881 KG Annotated Mild C=C(C)[C@@]12O[C@@]3(C)O[C@@H]1[C@@H]1[C@H](O)[C@@](C)(O)[C@@H](OC(=O)c4ccccc4)[C@]4(O)[C@@H](OC(C)=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000255259192 KG Annotated Mild CC[C@]1(O)C[C@@H](O[C@@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2ccccc2C3=O)[C@H]1C(=O)OC ZINC000255259297 KG Annotated Clean COC[C@H](O)[C@]1(O)CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@H](OC)[C@H](O[C@H]7C[C@@H](OC)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000255259336 KG Annotated Anodyne CC(C)[C@@H](O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](OC(=O)/C=C/c5ccccc5)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000255259392 KG Annotated Mild CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255259421 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)[C@H](O)[C@@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=C(C)C[C@]2(O)C[C@@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C\C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O ZINC000255259436 KG Annotated Mild CC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)[C@H](O)[C@@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=C(C)C[C@]2(O)C[C@@H]4O)C[C@H]1OC(=O)/C=C\C=C/C=C\C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O ZINC000255259437 KG Annotated Mild CC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)[C@H](O)[C@@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=C(C)C[C@]2(O)C[C@@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O ZINC000255259438 KG Annotated Mild CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@]78O)C4)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255259439 KG Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@]78O)C4)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255259440 KG Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@]78O)C4)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255259441 KG Annotated Anodyne COC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255259505 KG Annotated Anodyne COC(=O)[C@@]1(O)OC[C@@]23[C@@H](OC(=O)/C=C/c4ccccc4)C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@]4(C)CO[C@@H]([C@@H](O)[C@@](C)([C@]56O[C@@]5(C)[C@H]5C[C@@H]6O[C@@H]6OC=C[C@@]65O)[C@H]12)[C@@H]34 ZINC000255259541 KG Annotated Anodyne C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)C(C)(C)[C@@H]2O[C@H]2[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000255259667 KG Annotated Mild CC[C@@H](C)C(=O)O[C@@H]1OC[C@]23[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)C[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 ZINC000255259776 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1OC[C@]23[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)C[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 ZINC000255259777 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1OC[C@]23[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@H](O)[C@]1(C)[C@@H]3C(=O)C[C@]2(C)[C@@H](c3ccoc3)C[C@@H]3O[C@]312 ZINC000255259778 KG Annotated Anodyne C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)C4(C)C)[C@]3(C=O)CC[C@]12C ZINC000255259829 KG Annotated Mild CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC(=O)C(=CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255259987 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC(=O)C(=CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255259988 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)OC(=O)/C(=C\C[C@@H]43)[C@H]56)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1 ZINC000255259989 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC(=O)C(=CC[C@@H]65)[C@H]78)C4)C[C@@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255259990 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@H]([C@](C)(O)C/C=C/C(C)(C)OO)CC[C@]23C)C1(C)C ZINC000255259992 KG Annotated Reactive CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3[C@@]2(C)C(=O)O)[C@@H]2CC[C@H]([C@H](C)[C@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]2(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000255260196 KG Annotated Anodyne C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@H]5OC[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35[C@@H](O)C[C@]12C ZINC000255260213 KG Annotated Anodyne C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35[C@@H](O)C[C@]12C ZINC000255260214 KG Annotated Anodyne in-vitro C[C@@H](CC(=O)[C@H]1OC1(C)C)[C@@H]1C(=O)C[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]45C[C@]35[C@@H](O)C[C@@]12C ZINC000255260216 KG Annotated Anodyne C[C@H](CC(=O)[C@H]1OC1(C)C)[C@@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35[C@@H](O)C[C@]12C ZINC000255260217 KG Annotated Anodyne C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@@]2(C)[C@H](C3=CC(=O)O[C@H]3O)C[C@H]3O[C@]132 ZINC000255260218 KG Annotated Mild CC[C@@H](C)C(=O)O[C@@H]1OC[C@@]23[C@H]4C(=O)C[C@]5(C)[C@@H](c6ccoc6)CC(=O)[C@H]5[C@]4(C)[C@@H](O)C[C@H]2[C@]1(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3O ZINC000255260246 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1OC[C@@]23[C@H]4C(=O)C[C@@]5(C)[C@H](c6ccoc6)CC(=O)[C@H]5[C@]4(C)[C@H](O)C[C@H]2[C@]1(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3O ZINC000255260247 KG Annotated Anodyne C=C1C[C@]23CC(=O)[C@@H]4[C@@]5(C)CN(C)[C@@H]6[C@H]2C(=O)[C@H]1C[C@H]3[C@]46C[C@@H](OC(C)=O)[C@H]5OC(=O)c1ccccc1 ZINC000255260311 KG Annotated Mild C[C@@]12CC[C@H]3[C@H](CC[C@@H]4C[C@H](OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@@]34C)[C@@]13O[C@H]3C[C@@H]2c1ccc(=O)oc1 ZINC000255260374 KG Annotated Anodyne C[C@]12CC[C@H](OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312 ZINC000255260375 KG Annotated Anodyne C[C@]12CC[C@H](OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312 ZINC000255260376 KG Annotated Anodyne C/C(=C/CC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C)CO ZINC000255260405 KG Annotated Anodyne C/C(=C/CC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C)CO ZINC000255260406 KG Annotated Anodyne C/C(=C/CC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3C[C@H](O)[C@]12C)CO ZINC000255260407 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)(C[C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000255260585 KG Annotated Anodyne C=C(C)[C@@]12O[C@@]3(C)O[C@@H]1[C@@H]1[C@H](O)[C@@](C)(O)[C@@H](OC(=O)c4ccccc4)[C@]4(O)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000255260589 KG Annotated Mild C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2 ZINC000255260657 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](Oc2c(C(C)C)ccc(C)c2O)O[C@H](C)[C@@H](OC(=O)/C(C)=C\C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]1O ZINC000255260684 KG Annotated Anodyne COC(=O)[C@H]1[C@H](O)[C@@H](C)C(=O)[C@@H](C)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/[C@@](C)(O)[C@H](O)[C@H](C)[C@H]1O ZINC000255260746 KG Annotated Mild COC(=O)[C@@H]1[C@H](O)[C@H](C)C(=O)[C@@H](C)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/[C@@](C)(O)[C@H](O)[C@H](C)[C@H]1O ZINC000255260747 KG Annotated Mild CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@H]3O[C@@H](C)[C@H](O[C@H]4O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3OC(=O)[C@H](C)CC)[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O1)[C@H](O)[C@H]3O)[C@@H]2O ZINC000255260873 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(C)=O)[C@]3(C)[C@H](C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 ZINC000255260969 KG Annotated Anodyne C=C([C@H](O)C[C@H](OC(=O)/C(C)=C\C)C(C)(C)O)[C@H]1C[C@H](OC(=O)[C@@]2(C)OC(=O)[C@@H](CC)C[C@@H]2C)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)[C@H]1O ZINC000255261016 KG Annotated Mild CC(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C ZINC000255261063 KG Annotated Anodyne COC(=O)[C@@H]([C@@H](C)OC)N(C)C(=O)[C@]1(N(O)C(=O)/C=C/C=C/C=C/C=C\CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C=C/Cc2cnc(C)o2)COCO1 ZINC000255261120 KG Annotated Anodyne CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]2CC[C@]13C ZINC000255261194 KG Annotated Anodyne CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]2CC[C@]13C ZINC000255261195 KG Annotated Anodyne CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)/C=C(C)/C=C/C(=O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O ZINC000255261235 KG Annotated Mild CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)[C@H](O)[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255261248 KG Annotated Anodyne CO[C@H]1[C@H](C)[C@@](O)([C@@H](O)C(=O)O)O[C@@H](C[C@@H]2C[C@@H](OC)[C@@H](C)[C@]3(O2)O[C@](C)([C@H]2CC[C@@H]([C@H]4CC[C@H]([C@@H](O)[C@@H](C)/C=C(\C)C(C)=O)O4)O2)[C@H](OC)[C@H]3C)[C@]1(C)OC ZINC000255261291 KG Annotated Mild CC1=C2C[C@H]3[C@H](CC(=O)[C@H]4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@@H]2CC[C@@H]1[C@@H](C)[C@H]1CC[C@H](C)CN1C ZINC000255261360 KG Annotated Anodyne CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@@H]2CC[C@@H]1[C@@H](C)[C@H]1CC[C@H](C)CN1C ZINC000255261361 KG Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@H]1OC(C)=O ZINC000255261409 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@H]2C[C@]3(CO3)[C@]3([C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]4C[C@H]5C=CO[C@H]5O4)[C@@H]13)[C@@H](OC(C)=O)O2 ZINC000255261547 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H]2C[C@]3(CO3)[C@@]3([C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]4C[C@H]5C=CO[C@H]5O4)[C@@H]13)[C@@H](OC(C)=O)O2 ZINC000255261548 KG Annotated Anodyne CO[C@]12O[C@]3(O)C(=O)C4=C(O)C(=O)[C@H]5[C@H](C5(C)C)[C@]4(C)[C@@H](C)[C@@H]3[C@H]1[C@H](C)[C@]1(C)C(=C(O)C(=O)[C@H]3[C@@H]1C3(C)C)C2=O ZINC000255261678 KG Annotated Mild C[C@H]1CC[C@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C(=O)O)/C=C\C=C\C=C\C=C\C=C\C=C\C(=O)OC1 ZINC000255261720 KG Annotated Anodyne CC(C)(O)[C@@H]1[C@@H](O)C[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6OCCO)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000255261762 KG Annotated Anodyne C[C@H]([C@@H]1C=C[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CCCCCN1C ZINC000255261778 KG Annotated Anodyne C=C1[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@H](OC(C)=O)[C@@H](C)C[C@]2(OC(C)=O)[C@@]2(O)O[C@@H](C(=O)[C@H]2C)C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000255261784 KG Annotated Mild CCCCC(=O)O[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@]1(C)O ZINC000255261841 KG Annotated Mild CC(=O)O[C@@H](C[C@@H]1C=C(C)C(=O)O1)[C@H](C)[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2 ZINC000255261862 KG Annotated Anodyne CC(=O)O[C@@H](C[C@@H]1C=C(C)C(=O)O1)[C@H](C)[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@@]2(C)[C@@]12COC(=O)C2 ZINC000255261863 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@H]1O ZINC000255261866 KG Annotated Anodyne CO[C@@H](C[C@@H]1OC(=O)C[C@H](O)/C=C/CC(=O)[C@H](C)[C@@H](OC)[C@@H]2[CH]O[C@H](N2)[C@H]2[CH]O[C@H](N2)[C@H]2[CH]O[C@@H](/C=C/CC[C@@H]1C)N2)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC ZINC000255261949 KG Annotated Anodyne CO[C@@H](C[C@@H]1OC(=O)C[C@H](O)/C=C/CC(=O)[C@H](C)[C@@H](OC)[C@@H]2[CH]O[C@@H](N2)[C@@H]2[CH]O[C@@H](N2)[C@H]2[CH]O[C@H](/C=C\CC[C@@H]1C)N2)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC ZINC000255261950 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3C[C@@H](OC(C)=O)[C@]2(C)[C@H]1[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000255261961 KG Annotated Mild C/C=C(/C)C(=O)O[C@]12C[C@H](C)[C@H](OC(C)=O)[C@@H]1[C@@H](OC(C)=O)[C@@]13[C@@H](O)O[C@@](C)([C@H]2O)[C@@H]1[C@@H]1[C@H](C[C@H]3OC(=O)/C(C)=C/C)C1(C)C ZINC000255262133 KG Annotated Anodyne C[C@@H](CC(=O)C[C@](C)(O)C1=CC(=O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132)C(=O)O ZINC000255262320 KG Annotated Mild CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)[C@H](O)C[C@]4(COC(C)=O)[C@@]3(O)[C@H](OC(C)=O)C[C@@]21C)C(C)C ZINC000255262330 KG Annotated Anodyne CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)[C@H](O)C[C@]4(COC(C)=O)[C@@]3(OC(C)=O)[C@H](O)C[C@@]21C)C(C)C ZINC000255262386 KG Annotated Anodyne C[C@H]1[C@H]2[C@H](O[C@]3(O)C(=O)C4=C(O)C(=O)[C@H]5[C@H](C5(C)C)[C@]4(C)[C@@H](C)[C@H]23)C(=O)C2=C(O)C(=O)[C@H]3[C@H](C3(C)C)[C@@]21C ZINC000255262402 KG Annotated Mild CC(=O)O[C@H]1C[C@@]23C[C@@]24CC[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@H]4CC[C@H]3[C@@]2(C)C[C@H]3OC(=O)C[C@H](C)[C@H]3[C@]12C ZINC000255262543 KG Annotated Anodyne CC/C=C/[C@H]1CCC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1 ZINC000255262568 KG Annotated Mild CC1(C)CC[C@@]2(C(=O)O)CCC3=C([C@@H](CCl)C[C@@H]4[C@]3(C)CC[C@H]3[C@@]4(C)C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@]3(C)C(=O)O)[C@H]2C1 ZINC000255262608 KG Annotated Reactive C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)C[C@@H]4C(C)(C)C[C@@]3(C)[C@]1(C)C[C@H]2O ZINC000255262773 KG Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@@H]3OC(=O)CC[C@@](O)([C@@H]1OC(=O)C(C)C)[C@H](OC(=O)c1ccccc1)[C@@H]32 ZINC000255263112 KG Annotated Anodyne CC[C@]1(O)C[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@@H]4[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000255263114 KG Annotated Clean C[C@H]1[C@@H]2OC(C)(C)[C@@H](O)[C@]2(O)O[C@@H]2C[C@@]3(C)[C@H]4CC[C@H]5C(C)(C)[C@@H](O[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]56C[C@]46CC[C@@]3(C)[C@@H]21 ZINC000255263154 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](Oc2c(C(C)C)ccc(C)c2O)O[C@H](C)[C@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC(=O)/C(C)=C\C)[C@H](O)[C@H]1O ZINC000255263157 KG Annotated Anodyne CO[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)/C=C/C(=O)O[C@H](C)[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)/C=C/CCC(=O)[C@H](C)C[C@@H]2C)[C@@H]1O ZINC000255263163 KG Annotated Anodyne CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]4[C@H](OC(C)=O)[C@@H](O)[C@]4(C)[C@H](C(C)=O)CC[C@]54O)C3)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255263187 KG Annotated Anodyne C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](COC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 ZINC000255263300 KG Annotated Mild CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1C[C@@H](OC(C)=O)[C@@H]2[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000255263341 KG Annotated Mild CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000255263572 KG Annotated Anodyne CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@@H]1O ZINC000255263594 KG Annotated Anodyne C[C@@H]1[C@@H](O)[C@@]2(O[C@H]3C[C@@]4(C)C5=CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]31)O[C@@H]2C(C)(C)O ZINC000255263602 KG Annotated Anodyne CO[C@H]1C=C2[C@@H](CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@]3(C)[C@H]12 ZINC000255263610 KG Annotated Anodyne C[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C/C=C/C=C/C=C/C=C/[C@@H](O)[C@H](C)[C@H](O)C[C@@H](O)C[C@@H](O)CCC[C@H](O)C[C@H]1O ZINC000255263864 KG Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@@H]2CC[C@@H](O)O[C@@H]2C)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000255263956 KG Annotated Mild CC1=C[C@@H]2[C@@H](O)[C@H](O)CC[C@H]2[C@](C)(C(=O)C2=C(O)CNC2=O)[C@H]1CC[C@@H](C)[C@@H](O)/C(C)=C/C[C@@H](O)/C=C/[C@H](C)[C@@H](O)/C=C/C[C@@H](O)/C=C/C[C@H](O)C[C@H]1CCCN1C(=N)N ZINC000255264049 KG Annotated Mild C=C1[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2cccnc2)C(C)(C)[C@H]2O[C@](O)([C@H](C)C2=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000255264089 KG Annotated Mild C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@H](C)C[C@@]2(OC(C)=O)[C@@]2(O)O[C@H](C(=O)[C@@H]2C)C(C)(C)[C@@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O ZINC000255264090 KG Annotated Mild CC1=C[C@H]2O[C@H]3C[C@H](OC(=O)/C=C\C=C\[C@H](OCCC4=CC(=O)OC4)[C@H](C)O)[C@](C)([C@]34CO4)[C@@]2(COC(=O)/C=C(\C)CCO)CC1 ZINC000255264167 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@H](OCCC4=CC(=O)OC4)[C@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)/C=C(\C)CCO)CC1 ZINC000255264168 KG Annotated Anodyne Cc1cc2c(c3oc([C@@]4(C)O[C@@H]4[C@@H]4OC4(C)C)cc(=O)c13)C(=O)c1c(O)c([C@H]3C[C@](C)(N(C)C)[C@@H](O)[C@](C)(O)O3)cc([C@@H]3C[C@@H](N(C)C)[C@@H](O)[C@@H](C)O3)c1C2=O ZINC000255264224 KG Annotated Clean Cc1cc2c(c3oc([C@@]4(C)O[C@@H]4[C@H]4OC4(C)C)cc(=O)c13)C(=O)c1c(O)c([C@H]3C[C@@](C)(N(C)C)[C@H](O)[C@@](C)(O)O3)cc([C@H]3C[C@H](N(C)C)[C@H](O)[C@@H](C)O3)c1C2=O ZINC000255264225 KG Annotated Clean CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@@](C)(O)[C@@H]5CC(C)=C(C)C(=O)O5)CC[C@@]4(O)[C@@H]3C[C@H]3O[C@]132 ZINC000255264349 KG Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@]13C=C[C@@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@]3(O)C(=C)C[C@H](OC(C)=O)[C@H]21 ZINC000255264360 KG Annotated Mild CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255264450 KG Annotated Anodyne CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@]5(C)C[C@H](O)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@]5(C)CC[C@]43C)C2(C)C)[C@@H]1OC(C)=O ZINC000255264508 KG Annotated Anodyne C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C ZINC000255264550 KG Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3[C@@]2(CO)C(=O)O)[C@@H]2CC[C@H]([C@H](C)C[C@@H](O)CC(C)C)[C@@]2(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000255264802 KG Annotated Anodyne C/C(=C\CCC(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255264833 KG Annotated Anodyne C/C(=C/CCC(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255264834 KG Annotated Anodyne CC(=O)OC[C@H](C[C@@H](O)C=C(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4[C@@](C)(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]12C ZINC000255265098 KG Annotated Anodyne CC(=O)OC[C@@H](C[C@@H](O)C=C(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4[C@@](C)(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@@]12C ZINC000255265104 KG Annotated Anodyne CC[C@]1(O)C[C@@H](O[C@@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)CO4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2ccccc2C3=O)[C@H]1C(=O)OC ZINC000255265137 KG Annotated Clean CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@H]5CC[C@@]6(CO)C(=CC[C@@H]7[C@@H]6CC[C@]6(C)[C@@H]8[C@H]9CO[C@]8(C)O[C@@]76O9)C5)C[C@H]4OC)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255265505 KG Annotated Anodyne C[C@H](CC(=O)CC(C)(C)O)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=C3[C@@H](CO)C[C@]12C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C4(C)C ZINC000255265939 KG Annotated Anodyne C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@@]1(C)C[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H]1[C@@H]3OC(C)=O ZINC000255265990 KG Annotated Reactive C=C(C)[C@@]12O[C@@]3(/C=C/C=C/C=C\CCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1 ZINC000255266086 KG Annotated Mild C=C(C)[C@@]12O[C@@]3(/C=C/C=C/C=C/CCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1 ZINC000255266091 KG Annotated Mild CC(=O)O[C@@H]1[C@@H](O[C@@]2(C)C[C@@H](C=C(C)C)O[C@]34C[C@]5(CO3)[C@@H](CC[C@H]3[C@]5(C)CC[C@@H]5C(C)(C)[C@@H](O[C@H]6OC[C@H](O[C@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)CC[C@@]53C)[C@H]24)O[C@@H](C)[C@H](O)[C@H]1OC(C)=O ZINC000255266183 KG Annotated Anodyne COC(=O)C1=C2[C@]3(OC(C)=O)C[C@H]4C[C@H]5[C@@H]3CC[C@@H](C)N5[C@@]24[C@H]2CC[C@@H](O)[C@@H](OC)[C@@H]2[C@H]1C(=O)Oc1ccccc1 ZINC000255266186 KG Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]4(C)[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255268928 KG Annotated Anodyne C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000255269083 KG Annotated Anodyne CCCCCCCCO[C@@H]1O[C@H](C)[C@@H](OC(=O)CCCCC)[C@H](O[C@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@@H]3OC(C)=O)[C@@H]2OC(C)=O)[C@H]1O ZINC000255269401 KG Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@H]21 ZINC000255269563 KG Annotated Mild C=C1C[C@H]2C[C@@H](OC(=O)C[C@]3(O)C[C@@H]4O[C@@H](C[C@@H]4O3)[C@@H](O)C[C@H]3C[C@@H](C)C[C@@](O)(C1)O3)[C@@H]([C@@H]1O[C@@H](/C=C/CC)C[C@H]1C)O2 ZINC000255270205 KG Annotated Mild C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255270223 KG Annotated Anodyne CCCC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@H]2[C@@H](N(C)C)[C@H](O)[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O ZINC000255270563 KG Annotated Mild CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000255270578 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C=C5[C@@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2[C@H](C)CCC=C(C)C)[C@H](O)[C@H]1O ZINC000255270583 KG Annotated Anodyne C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255270840 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C4=CC[C@@H]3[C@]2(C)C[C@@H]3OC(=O)C[C@@H](C)[C@@H]3[C@@]12C ZINC000255271137 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@H]3[C@H](OC(=O)[C@H](C)CC)[C@H](O)[C@H]4C(C)(C)[C@@H]1C[C@]234 ZINC000255271138 KG Annotated Anodyne C/C(=C\[C@H](C)[C@H](O)[C@H](C)CO)[C@H]1O[C@]1(C)[C@@H]1OC(=O)[C@H](C)[C@@]2(O)O[C@@H](/C=C/C[C@H](O)/C=C/CC[C@@H]1C)[C@H](CC(C)C)[C@@H](O)[C@@H]2O ZINC000255271143 KG Annotated Anodyne CNc1ccccc1C(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@H](C)OC(C)=O)[C@@]12C ZINC000255271176 KG Annotated Anodyne C[C@@H]([C@H](O)[C@H](O)[C@H](O)CO[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@@]1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C ZINC000255271179 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@](O)([C@H](C)O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1 ZINC000255271298 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@]23O[C@](CC)(OC)O[C@H]2[C@]24O[C@]5(C)O[C@@]2(CC(=O)OC)[C@](C)([C@@H](OC(C)=O)c2ccoc2)C[C@@H](O)[C@]4(O5)[C@]2(C)[C@@H](CC(=O)OC)[C@@]1(C)C[C@]32O ZINC000255271455 KG Annotated Anodyne CC[C@@H](C)[C@H](O)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@]3(C)[C@@H](C[C@H]4C(C)(C)OC(=O)C[C@H](OC(C)=O)[C@@]42C)O[C@]32[C@H](O)C[C@@H](c3ccoc3)[C@]12C ZINC000255271483 KG Annotated Anodyne C=C[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H]2[C@@](O)(C(=O)[C@]1(C)O)[C@@H](OC(C)=O)C[C@@H]1C(C)(C)[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H](OC(C)=O)[C@]12C ZINC000255271496 KG Annotated Mild CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@@]2(C)[C@]2(C)CC[C@](O)([C@]3(C)CC[C@H](C(C)(C)O)O3)[C@@H]12 ZINC000255271587 KG Annotated Anodyne CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5OC(=O)CC(=O)O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C ZINC000255271627 KG Annotated Anodyne CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)[C@@H]7O)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)C1)[C@@H]32 ZINC000255271644 KG Annotated Anodyne CC[C@@]1(O)CN2CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)C[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C[C@@H](C2)[C@H]1O ZINC000255271645 KG Annotated Anodyne CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)[C@@H]7O)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)C1)[C@@H]32 ZINC000255271646 KG Annotated Anodyne CC[C@@]1(O)CN2CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)C[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C[C@@H](C2)[C@H]1O ZINC000255271647 KG Annotated Anodyne C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C ZINC000255271724 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@H]7C(=O)O[C@@H]8CO[C@]9(C)OC(=O)/C(=C\C[C@@H]76)[C@H]89)C5)[C@H](O)[C@H]4OC)O[C@@H]3C)O[C@@H]2C)O[C@@H](C)[C@H]1O ZINC000255271734 KG Annotated Anodyne COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@@]4(CN5c6c(OC)cccc6[C@@]67CCN8CC[C@@H]9OC(=O)C[C@]9(C[C@](O)(C4)[C@H]56)[C@H]87)[C@@H]4OCC[C@]4(C1)[C@H]23 ZINC000255271848 KG Annotated Anodyne C[C@@]12CC[C@H]3[C@@](C)(CO)[C@H](O)CC[C@]3(C)[C@@H]1CC[C@H]1C(=CC(=O)[C@H]3[C@@](C)(CO)[C@H](O)[C@H](O)C[C@]13C)C2 ZINC000255271854 KG Annotated Mild CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C ZINC000255271892 KG Annotated Anodyne CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C ZINC000255271893 KG Annotated Anodyne CC1=C2C(=O)c3cc(C)c(O)c(c3C1=O)C(=O)/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C\C=C(/C)C(=O)[C@H]2N ZINC000255272021 KG Annotated Mild CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@@H](O[C@@H]3C[C@H](O)[C@@H](O[C@@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000255272114 KG Annotated Clean CC[C@]1(O)C[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]3C[C@@H](O)[C@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000255272115 KG Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@@H]3C[C@@H](O)[C@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000255272116 KG Annotated Clean C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CC[C@@H](OC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@](C)(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3CC[C@@]2(C)O1 ZINC000255272124 KG Annotated Mild C=C[C@]1(C)C(=O)[C@@]2(O)[C@H]([C@H](OC(=O)c3ccccc3)[C@@H]1O)[C@]1(C)[C@@H](C[C@H]2OC(C)=O)C(C)(C)[C@H](OC(C)=O)[C@H](O)[C@@H]1OC(=O)c1ccccc1 ZINC000255272261 KG Annotated Mild C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]2[C@@](O)(CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@@H](C(C)=O)[C@@]12C ZINC000255272288 KG Annotated Anodyne COC[C@H]1OC(=O)[C@@]12N(C)C(=O)[C@H](C)[C@@]2(O)[C@H](C[C@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@@H](O)/C(C)=C\C=C/C/C=C/c1cnc(C)o1)OC ZINC000255272321 KG Annotated Anodyne CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)CC[C@H](OS(=O)(=O)O)[C@@](C)(COS(=O)(=O)O)[C@@H]2CC[C@]13C ZINC000255272335 KG Annotated Anodyne C=C[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]5O)CC[C@]4(OC=O)[C@H]3CC[C@@]21C ZINC000255272376 KG Annotated Mild CC(=O)O[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)C(C)(C)O ZINC000255272464 KG Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@]3(C)CC[C@](C(C)(C)O)(OC[C@@]24CC[C@@]25C[C@@]26CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]6CC[C@@H]5[C@]14C)O3 ZINC000255272513 KG Annotated Anodyne CC(=O)O[C@@H]1[C@H]2[C@]3(C)CC[C@](C(C)(C)O)(OC[C@@]24CC[C@]25C[C@]26CC[C@@H](O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]6CC[C@@H]5[C@@]4(C)[C@H]1OC(C)=O)O3 ZINC000255272514 KG Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@]3(C)CC[C@](C(C)(C)O)(OC[C@@]24CC[C@@]25C[C@@]26CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]6CC[C@H]5[C@]14C)O3 ZINC000255272515 KG Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@]3(C)C[C@@H]4O[C@@H](O)C[C@@H](C)[C@@H]4[C@@]3(C)CC[C@]23C[C@@]32CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@H]12 ZINC000255272587 KG Annotated Anodyne CC[C@]12C[C@]34CC(C(=O)OC)=C5Nc6ccccc6[C@@]5(CCN3[C@H]1[C@@H]1C[C@]3(CCO)[C@@H]5O[C@@H]5CN5CC[C@@]6(c7ccccc7N[C@@]16O2)[C@@H]53)[C@@H]4O ZINC000255272590 KG Annotated Anodyne CC[C@]12C[C@]34CC(C(=O)OC)=C5Nc6ccccc6[C@@]5(CCN3[C@H]1[C@@H]1C[C@]3(CCO)[C@@H]5O[C@@H]5CN5CC[C@@]6(c7ccccc7N[C@@]16O2)[C@@H]53)[C@H]4O ZINC000255272591 KG Annotated Anodyne C=C1[C@H](OC(C)=O)C[C@@H]([C@H](C)CCC[C@@H](C)[C@H]2OC[C@H]3O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2C=C(C)CC[C@@H]12 ZINC000255272622 KG Annotated Mild C/C=C(\C)C(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O[C@H]5C[C@H](OC)[C@H](O[C@H]6C[C@@H](OC)[C@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](OC)[C@H]7O)[C@@H](C)O6)[C@@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C ZINC000255272641 KG Annotated Anodyne C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)c(O)c3c2C(=O)C=C(NC1=O)C3=O ZINC000255272846 KG Annotated Mild CC(C)[C@H](C)[C@@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@](C)(C(=O)O)[C@@H]1CC3 ZINC000255272879 KG Annotated Anodyne C=C(C)C(=O)CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1CC3 ZINC000255273163 KG Annotated Mild C=C1[C@@H]2[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@@]3(C)[C@H](c4ccoc4)CC(=O)[C@]13O[C@@H]1CC(=O)C[C@]3(C)COC(=O)C[C@@H]3[C@]12C ZINC000255273173 KG Annotated Mild C=CCCC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C/C(C)=C\[C@H]3OC(=O)[C@@]4(C)O[C@@]34[C@H](OC(C)=O)[C@@H]2[C@@H]1C ZINC000255273497 KG Annotated Mild CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]3CC[C@]12C ZINC000255273783 KG Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]3CC[C@]12C ZINC000255273786 KG Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255273787 KG Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255273789 KG Annotated Anodyne CC[C@H](C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)[C@@H](C)[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)/C=C/[C@H]1C ZINC000255273840 KG Annotated Anodyne CC/C=C/[C@H](OC(N)=O)[C@H](Cl)[C@H](O)C[C@H](O)[C@H](O)[C@H](O)[C@@H](C)/C(Cl)=C/C=C/C=C(C)/C=C/C=C/C(=O)O[C@@H]1C[C@@H](C(=O)O)CC[C@@H]1O ZINC000255273871 KG Annotated Reactive CC(=O)O[C@H]1C[C@@]23COC(=O)/C=C(\C)C[C@@H]4O[C@@H](C)[C@H](/C=C/C=C\C(=O)O[C@@H]5C[C@@H](O[C@@H]2C=C1C)[C@@]1(CO1)[C@]53C)O4 ZINC000255273991 KG Annotated Anodyne CC(=O)O[C@H]1C[C@@]23COC(=O)C=C(C)C[C@@H]4O[C@H](C)[C@@H](/C=C/C=C\C(=O)O[C@@H]5C[C@@H](O[C@@H]2C=C1C)[C@@]1(CO1)[C@]53C)O4 ZINC000255273992 KG Annotated Anodyne C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C=C(NC1=O)C3=O ZINC000255273996 KG Annotated Mild CCCC(=O)O[C@H]1C[C@H]2C[C@@H](O)C[C@@H](C[C@@H](C)/C=C/C=C\C[C@H]3O[C@H](C[C@H]3C)[C@H](O)C[C@H]3OC(=O)[C@@]1(O)[C@H]3OC(=O)CCC)O2 ZINC000255274054 KG Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@]4(O)C(=O)[C@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000255274131 KG Annotated Mild C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1CC(=O)[C@]21CC[C@@]2(O)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]3C2=C1C(=O)[C@H]3C ZINC000255274132 KG Annotated Mild CO[C@H]1C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255274234 KG Annotated Anodyne CCCC(=O)O[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)OC(=O)CC ZINC000255274423 KG Annotated Mild CO[C@@H]1O[C@@H]([C@@H](C)[C@H]2[C@H](O)C[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C[C@]2(C)O[C@]12C ZINC000255274844 KG Annotated Mild CO[C@H]1O[C@@H]([C@@H](C)[C@H]2[C@H](O)C[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C[C@]2(C)O[C@]12C ZINC000255274845 KG Annotated Mild CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(CO)CC[C@]12C ZINC000255274884 KG Annotated Anodyne CC(C)=C[C@@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255274907 KG Annotated Mild CC(C)=C[C@@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255274908 KG Annotated Mild CC(C)=C[C@@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255274909 KG Annotated Mild C=C1[C@@H]([C@@]2(C)[C@H]3CC(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)O3)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000255274932 KG Annotated Mild CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](O)[C@]4(C)[C@@H](C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255275053 KG Annotated Anodyne CO[C@@H]1/C=C(\C)C[C@H](/C=C/C#C[C@H]2C[C@@H]2Cl)OC(=O)[C@@H](C)[C@]2(O)C[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@](C)(O[C@@H]4O[C@@H](C)C(=O)[C@@](C)(O)[C@H]4OC)[C@H]3OC)[C@@H](C)[C@@H](O2)[C@@H]1C ZINC000255275062 KG Annotated Reactive C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)[C@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/C=C\CCC ZINC000255275069 KG Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)[C@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/C=C/CCC ZINC000255275071 KG Annotated Mild C/C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)O)C(=O)NC1=CC(=O)c2cc(O)c(C)cc2C1=O ZINC000255275537 KG Annotated Mild 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CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=N)NCCC[C@H](N)C(=O)N[C@H](C=O)CCC(=O)O)CC[C@@]43C)[C@]23O[C@H]13 ZINC000255276027 KG Annotated Mild CC(/C=C/C=C/C=C/C(=O)C1=C(O)[C@@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@@H](O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1)C(C)C ZINC000255276119 KG Annotated Mild CO[P@@](=O)(O)O[C@@H]1[C@H]2O[C@@H]([C@@H](C)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@H]3[C@H]([C@H]12)[C@@H](O)[C@@H](O)[C@H]1[C@](O)(COS(=O)(=O)O)CC[C@]31C ZINC000255276538 KG Annotated Anodyne CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@H]3O[C@@](O)(C2)[C@H](C)C(=O)O[C@@H](/C=C/C=C/Br)C/C(C)=C/C(=O)C3(C)C)[C@H](OC)[C@@H]1OC(N)=O ZINC000255276768 KG Annotated Mild CC[C@@H](C)C(=O)O[C@@H]1OC[C@]23[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 ZINC000255276896 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1OC[C@]23[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 ZINC000255276900 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1OC[C@]23[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](c3ccoc3)C[C@@H]3O[C@@]321 ZINC000255276902 KG Annotated Anodyne CC(=O)O[C@H]1[C@H](O)[C@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)[C@@]2(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]12C ZINC000255277154 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)[C@@]2(C)CC[C@]34C[C@]35CC[C@@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C(C)(C)[C@H]5CC[C@@H]4[C@@]12C ZINC000255277157 KG Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3C2(C)C)[C@]2(C(=O)O)CC[C@H]([C@H](C)CC[C@](C)(OC(C)=O)C(C)C)[C@@]2(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000255277215 KG Annotated Anodyne CC(C)(O)[C@H]1CC[C@H]([C@H]2C[C@H](O)[C@@]3(C)C4=C([C@H](O)C[C@]23C)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@H]2CC4=O)[C@@H]1O ZINC000255277305 KG Annotated Mild CC(C)(O)[C@@H]1CC[C@H]([C@@H]2C[C@H](O)[C@@]3(C)C4=C([C@H](O)C[C@]23C)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@H]2CC4=O)[C@@H]1O ZINC000255277307 KG Annotated Mild CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@H]3[C@H](O)C[C@H](O[C@@H]4[C@@H](C)O[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@@H]7[C@@H]6C[C@@H](OC(C)=O)[C@]6(C)[C@](O)(C(C)=O)CC[C@]76O)C5)C[C@H]4OC)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255277746 KG Annotated Anodyne C=C1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(=O)[C@H](C)CC)CC/C(C)=C\[C@H]3OC(=O)[C@@H](C)[C@]3(O)[C@H](OC(C)=O)[C@H]12 ZINC000255277852 KG Annotated Mild CO[C@H]1CC(=O)[C@]2(C)[C@H]3CCC4=C(C[C@@H](O)[C@@]4(C)[C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000255277856 KG Annotated Anodyne C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](c5ccccc5)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)/C=C\c3ccccc3)[C@@H](C)C[C@H]14)O2 ZINC000255277992 KG Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](c5ccccc5)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](C)C[C@H]14)O2 ZINC000255277993 KG Annotated Mild CO[C@H]1O[C@@H](OC/C(C)=C/CC[C@](C)(O)[C@H]2CC[C@]3(C)[C@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](OC)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255278007 KG Annotated Anodyne CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C ZINC000255278085 KG Annotated Anodyne CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C ZINC000255278086 KG Annotated Anodyne C[C@H]1C[C@@H](C)[C@](O)(CO)O[C@@H]1[C@H]1C[C@H](C)[C@H]([C@]2(C)CC[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@H](C)[C@@H](O)[C@H](C)C(=O)O)O4)O3)O2)O1 ZINC000255278115 KG Annotated Anodyne C=C(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)[C@H](OC(C)=O)C[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255278129 KG Annotated Mild C=C(C)[C@@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)[C@H](OC(C)=O)C[C@@]24C[C@@]25CC[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255278130 KG Annotated Mild CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC=O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000255278211 KG Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)C3=C(O)CCN(C)C3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000255278855 KG Annotated Mild COC(=O)[C@H]1[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)/C=C/C=C(/C)C(=O)NC2=C(SC)C(=O)c3c(c(O)c(C)c(OC)c3C(=O)/C(C)=C/[C@H](C)[C@@H](O)[C@H](C)[C@@H]1O)C2=O ZINC000255279159 KG Annotated Mild C/C=C(\C)C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]2(C)[C@@H]3CC4=C5[C@H](/C(=C(/C)C(=O)OC)C(=O)[C@H](O)[C@@]5(C)[C@@H]5C[C@H]45)[C@@]34OC(=O)C(COC(C)=O)=C4C[C@@H]12 ZINC000255279327 KG Annotated Mild C/C=C(\C)C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@@]2(C)[C@@H]1CC1=C(COC(C)=O)C(=O)O[C@]13[C@H]2CC1=C2[C@@H]3/C(=C(\C)C(=O)OC)C(=O)[C@H](O)[C@@]2(C)[C@@H]2C[C@H]12 ZINC000255279334 KG Annotated Mild C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)C=C[C@@H](OC(=O)CC)[C@H](C)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000255279625 KG Annotated Reactive CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C/C=C/C=C/[C@H](O[C@@H]2C[C@H](N(C)C)C[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H]1O[C@H]1C[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@H]1O ZINC000255280214 KG Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](c5ccccc5)(O[C@@H]1[C@@H]3[C@H](O)[C@](O)(COC(=O)/C=C/C=C\CCCCC)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@H]14)O2 ZINC000255280420 KG Annotated Mild CC(=O)O[C@@H]1C=C[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000255280425 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4[C@@H](O)C[C@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](O)[C@]6(C)[C@H](C(C)=O)CC[C@]76O)C5)O[C@@H]4C)C[C@H]3OC)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255280450 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4[C@@H](O)C[C@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](O)[C@]6(C)[C@H](C(C)=O)CC[C@]76O)C5)O[C@@H]4C)C[C@H]3OC)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255280451 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](O)[C@]5(C)[C@H](C(C)=O)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255280452 KG Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C(C)=O)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000255280453 KG Annotated Anodyne CO[C@H]1[C@H](C)O[C@H](O[C@@H]2[C@@H](O)CO[C@H](O[C@H]3C[C@H]4CC(=O)[C@]5(O)O[C@@H](C[C@@H]5C)C(C)(C)[C@H](/C=C/C=C/C(C)C)OC(=O)C[C@H](O4)[C@@H]3C)[C@H]2OC)[C@@H](OC)[C@@H]1OC ZINC000255280455 KG Annotated Anodyne CO[C@@H]1[C@H](O[C@@H]2C[C@@H]3CC(=O)[C@]4(O)O[C@H](C[C@H]4C)C(C)(C)[C@@H](/C=C/C=C/C(C)C)OC(=O)C[C@H](O3)[C@@H]2C)OC[C@@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](OC)[C@H](OC)[C@H]1OC ZINC000255280456 KG Annotated Anodyne CC(=O)O[C@H]([C@H]1C[C@@H](C)[C@H]([C@@]2(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC=C4[C@]2(C)C(=O)O)C(=O)O1)C(C)(C)O ZINC000255280481 KG Annotated Anodyne CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]([C@@]2(C)CC[C@]34C[C@]35CC[C@H](O[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)C(C)(C)[C@@H]5CC=C4[C@]2(C)C(=O)O)C(=O)O1)C(C)(C)O ZINC000255280482 KG Annotated Anodyne CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)[C@H](O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255280520 KG Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3C2(C)C)[C@]2(C(=O)O)CC[C@H]([C@H](C)CC[C@@](C)(O)C(C)(C)C)[C@@]2(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000255280550 KG Annotated Anodyne CO[C@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O ZINC000255280570 KG Annotated Mild CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O ZINC000255280571 KG Annotated Mild CCC(=O)O[C@H]1[C@H](OC)C[C@H](C)O[C@@H]1O[C@H]1[C@@H](C)/C=C/C(=O)O[C@@H](C)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](OC(=O)CC)[C@@H](OC)[C@H]2OC)[C@H]2O[C@@H]2/C=C/C(=O)[C@](C)(O)C[C@H]1C ZINC000255280576 KG Annotated Mild C/C=C(\C)C(=O)OC[C@@]1(O)[C@@H]2C[C@@H]2[C@@]2(C)[C@H]3CC4=C5[C@@H](/C(=C(/C)C(=O)OC)C(=O)[C@@H](O)[C@]5(C)[C@H]5C[C@@H]45)[C@]34OC(=O)C(COC(=O)CCC(=O)OC)=C4C[C@@H]12 ZINC000255280583 KG Annotated Mild C/C=C(\C)C(=O)OC[C@@]1(O)[C@@H]2C[C@@H]2[C@@]2(C)[C@H]3CC4=C5[C@@H](/C(=C(\C)C(=O)OC)C(=O)[C@@H](O)[C@]5(C)[C@H]5C[C@@H]45)[C@]34OC(=O)C(COC(=O)CCC(=O)OC)=C4C[C@@H]12 ZINC000255280584 KG Annotated Mild C[C@H](CC(=O)CC(C)(C)O)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C4(C)C ZINC000255280586 KG Annotated Anodyne CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3OC(=O)c1ccc(OC)cc1)[C@@]13[C@@H](OC)C[C@@H](O)[C@@]4(COC)CN(CC)[C@@H]1[C@@H]2[C@H](OC)[C@@H]34 ZINC000255280621 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@H](O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]2(CO2)C1 ZINC000255280720 KG Annotated Anodyne CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(=O)/C=C/c5ccccc5)[C@]5(C)[C@](O)([C@H](C)O)CC[C@]65O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255280813 KG Annotated Anodyne CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](OC(=O)/C=C/c5ccccc5)[C@]5(C)[C@](O)([C@H](C)O)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255280815 KG Annotated Anodyne CCC[C@@H](C)/C=C(/C)C(=O)O[C@@H]1[C@@H](C)O[C@H](O[C@H]2CC[C@@H](O[C@H]3C(O)=C(C(C)=O)C(=O)[C@]4(O)C(=O)c5c(O)c6c(c(C)c5C[C@@]34O)C(=O)C(OC)=CC6=O)O[C@@H]2C)C[C@@]1(C)O ZINC000255280818 KG Annotated Mild CC(C)=CCC[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000255280989 KG Annotated Anodyne CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000255280990 KG Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000255280991 KG Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@H]1[C@@H](O)C[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@@H](O)C[C@@]12C ZINC000255280992 KG Annotated Anodyne CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)/C=C/c1cn(C)cn1)C[C@@H]1C(C)=CC[C@@H](C(C)C)[C@@H]1/C=C\2CO[C@H]1OC[C@H](O)[C@H](O)[C@H]1OC(C)=O ZINC000255281250 KG Annotated Anodyne CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@]6(C)C[C@H](C(C)(C)O)CO6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255281315 KG Annotated Anodyne C/C(=C\CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C)CO ZINC000255281777 KG Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000255281922 KG Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000255281923 KG Annotated Mild C[C@H](OC(=O)/C=C/c1ccccc1)[C@]1(O)CC[C@]2(O)[C@]3(O)C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C ZINC000255282395 KG Annotated Anodyne C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000255282952 KG Annotated Anodyne COC(C)(C)[C@@H](OC(C)=O)[C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C ZINC000255284047 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]74)[C@@H](O)C[C@]65C)C3(C)C)[C@@H]2O)O[C@H](CO)[C@H]1O ZINC000255284435 KG Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CC[C@@H](O[C@H]3[C@@H](O)C[C@@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@]5(O)C(=O)C[C@](C)(O[C@@H]6CC[C@H](O[C@H]7C=CC(=O)[C@@H](C)O7)[C@H](C)O6)C[C@]5(O)C=C4)O[C@@H]3C)O[C@H]2C)C=CC1=O ZINC000255284469 KG Annotated Mild CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)CC=CC=CC(=O)[C@H](C)C[C@H](CCO)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O ZINC000255284511 KG Annotated Mild CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C\C=C/C(=O)[C@H](C)C[C@H](CCO)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O ZINC000255284512 KG Annotated Mild CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C\C=C\C(=O)[C@H](C)C[C@H](CCO)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O ZINC000255284513 KG Annotated Mild C=C(C)[C@H]1C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)[C@@H](O)[C@H]2O[C@]2(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(=O)[C@H](C)CC ZINC000255284566 KG Annotated Mild CC[C@H](C)CC/C=C/C=C(\C)[C@H](O)C/C=C/C=C/C(=O)O[C@H]1[C@H](O[C@H]2O[C@@H](COC(=O)/C=C/C=C/CC[C@H](O)CC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@]2(OCc3cc(O)cc(O)c32)[C@@H]1O ZINC000255284649 KG Annotated Anodyne CC[C@@]1(O)C[C@@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2cc3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000255284812 KG Annotated Clean C[C@@H]1O[C@H](O[C@@H]2CC[C@@H](O[C@@H]3C[C@H](c4ccc5c(c4O)C(=O)c4ccc6c(c4C5=O)C(=O)C[C@](C)(O)C6)O[C@H](C)[C@H]3O)O[C@H]2C)CC[C@H]1OC(=O)CC(=O)O ZINC000255284838 KG Annotated Clean CC(=O)O[C@H]1[C@@H]2[C@@](C)([C@@H](OC(=O)COC(=O)CC(C)C)/C=C\C(COC(=O)CC(C)C)=C/[C@@H]3OC(=O)[C@H](C)[C@]31O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@]21CO1 ZINC000255284849 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](Oc2c(C(C)C)ccc(C)c2O)O[C@H](C)[C@@H](OC(=O)/C(C)=C\C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]1O ZINC000255284850 KG Annotated Anodyne CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)[C@H](O)[C@]6(CC)O[C@H]76)c(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000255284914 KG Annotated Anodyne CO[C@@H]1[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CCO[C@](OC)([C@H](C)O)[C@@]5(C)CC[C@@H]43)C2)O[C@H](C)[C@H](O)[C@H]1O ZINC000255285175 KG Annotated Anodyne C=C[C@@H]1[C@@H]2CCOC(=O)C2=CN[C@@H]1c1cc2c(cc1OC)N(C)[C@H]1[C@@H]3C[C@H]4/C(=C\C)CN3CC[C@@]21[C@@H]4C(=O)OC ZINC000255285327 KG Annotated Mild CO[C@H]1C[C@H](O[C@@H]2CC3=CCC4=C5O[C@@H]6CO[C@]7(C)OC[C@@]5(CC[C@@H]4[C@@]3(C)C[C@H]2O)[C@H]67)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1 ZINC000255286093 KG Annotated Anodyne CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H](O[C@H]3O[C@@H](C)[C@H](O[C@H]4O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3OC(=O)[C@H](C)CC)[C@H](O[C@@H](C)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@H]2O1 ZINC000255286112 KG Annotated Anodyne CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@@H](C)O[C@H](O[C@@H]3[C@@H](O[C@@H](C)[C@H](O)[C@H]3O)O1)[C@@H]2O[C@H]1O[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1OC(=O)[C@@H](C)CC ZINC000255286115 KG Annotated Anodyne CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@H](C)[C@H](OC(=O)C(C)C)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3OC(=O)[C@@H](C)CC)[C@@H](O[C@H](C)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@H]2O1 ZINC000255286116 KG Annotated Anodyne C=C1[C@@H]([C@@](C)([C@@H](CC(=O)OC)OC(C)=O)[C@H]2CC(=O)O[C@]2(C)CO)[C@@H](C(=O)O)[C@H](OC(=O)CC(C)C)[C@@]2(C)[C@H](c3ccoc3)C[C@@H](OC(C)=O)[C@]12O ZINC000255286237 KG Annotated Mild CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C(C)=O)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255286265 KG Annotated Anodyne CO[C@@H]1[C@@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O ZINC000255286480 KG Annotated Mild C[C@H](CC(=O)CC(C)(C)O)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CC[C@@H]4[C@H](CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@@H](O)C3=CC[C@]12C ZINC000255286550 KG Annotated Anodyne CC[C@H](O)C[C@H]1CCC[C@]2(C[C@H]3OC(=O)/C=C/[C@](C)(O)[C@H](O)[C@H](C)[C@@H](O)[C@@H](O)[C@@H](O)[C@](C)(O)CCCCC/C=C/[C@H]4CC(C)(C)O[C@@]4(O)C[C@@H](O2)[C@H]3C)O1 ZINC000255286574 KG Annotated Anodyne CC(C)CC(=O)O[C@H]1C=CC=CC(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C ZINC000255286614 KG Annotated Anodyne CC(C)CC(=O)O[C@@H]1/C=C\C=C\C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C ZINC000255286615 KG Annotated Anodyne CC(C)CC(=O)O[C@H]1/C=C/C=C\C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C ZINC000255286616 KG Annotated Anodyne CC(C)CC(=O)O[C@H]1/C=C\C=C\C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@@H]2CC[C@H]1[C@H]2C ZINC000255286617 KG Annotated Anodyne CCCC(=O)O[C@H]1[C@]2(C)OC[C@]3([C@H](OC(C)=O)C=C[C@H](C(C)(C)OC(C)=O)[C@@H]23)[C@H](OC(C)=O)[C@H]2[C@H](OC(C)=O)[C@@H](C)C[C@]12OC(C)=O ZINC000255286685 KG Annotated Anodyne C[C@H]1CCCCCC[C@@H](C)C(=O)O[C@H]2/C(=C\Cl)C=C3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@]32O5)[C@@]4(O)[C@@](C)(O)C1 ZINC000255286687 KG Annotated Anodyne C[C@H]1CCCCCC[C@@H](C)C(=O)O[C@H]2/C(=C/Cl)C=C3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@]32O5)[C@@]4(O)[C@@](C)(O)C1 ZINC000255286688 KG Annotated Anodyne C[C@H]([C@H]1C[C@H](O)C(C)(C)O1)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255286701 KG Annotated Anodyne C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)C[C@]3(O)OC[C@@](C)(O3)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@@H](OC(=O)[C@@H](C)CC)[C@]12O ZINC000255286808 KG Annotated Mild CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@@H](O)[C@@]4(C)C5=CC[C@@H]([C@H]6CO[C@H](O)C6)[C@@]5(C)CC[C@@H]4[C@]1(C)[C@@H]32 ZINC000255286863 KG Annotated Anodyne C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@@]4(C[C@@H]3C[C@H]12)C(=O)O[C@@H]1C[C@H](C)[C@]2(/C=C\C(C)=O)O[C@@H]2C[C@@H]14 ZINC000255286866 KG Annotated Mild C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@@]4(C[C@@H]3C[C@H]12)C(=O)O[C@@H]1C[C@H](C)[C@]2(/C=C/C(C)=O)O[C@@H]2C[C@@H]14 ZINC000255286867 KG Annotated Mild C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@]4(C[C@@H]3C[C@H]12)C(=O)O[C@H]1C[C@@H](C)[C@]2(/C=C/C(C)=O)O[C@@H]2C[C@H]14 ZINC000255286868 KG Annotated Mild CC(=O)OC(C)(C)CCC(=O)[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000255286937 KG Annotated Anodyne C=C1C[C@@]23CC[C@H]4[C@@](C)(C(=O)O[C@@H]5O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]5O)CCC[C@@]4(C)[C@H]2CC[C@@H]1C3 ZINC000255287018 KG Annotated Mild CCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@@H]3OC(=O)CC[C@]1(O)[C@H](OC(=O)c1ccccc1)[C@@H]32 ZINC000255287029 KG Annotated Anodyne CC1(C)CC[C@]2(C(=O)O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@]2(C)C1 ZINC000255287131 KG Annotated Anodyne CC[C@]1(O)C[C@H](O[C@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(OC)cccc2C3=O)[C@H]1C(=O)OC ZINC000255287310 KG Annotated Clean C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(CO)CC[C@]12C ZINC000255287315 KG Annotated Anodyne C[C@H]([C@H]1C[C@@]2(C)O[C@@](C)(O1)OC2(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(CCC(=O)O4)[C@H]4C[C@@]34[C@@H](O)C(=O)[C@@]21C ZINC000255287542 KG Annotated Anodyne CC(C)=C/C=C/C(C)=C/[C@H]1CC[C@@H]2[C@@]3(C)CC[C@@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2 ZINC000255287664 KG Annotated Anodyne CC(C)=CCC[C@](C)(O)[C@H]1[C@@H](O)C[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255287665 KG Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)/C=C\C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000255287691 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C=C\C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000255287692 KG Annotated Mild CO[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C=C/C[C@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000255287693 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000255287694 KG Annotated Mild CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C=C5[C@@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2[C@H](C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255287726 KG Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C ZINC000255287728 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2O[C@H]2[C@H](C)C(=O)[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]312 ZINC000255287861 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2O[C@H]2[C@H](C)C(=O)[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000255287862 KG Annotated Anodyne CC(=O)O[C@@H](C[C@@H]1C[C@@H](C)C(=O)O1)[C@H](C)[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@@]2(C)[C@@]12COC(=O)C2 ZINC000255287922 KG Annotated Anodyne C=C(C)[C@H](CC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)[C@H](O)[C@@H](O)[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)OO ZINC000255287946 KG Annotated Reactive CO[C@H]1[C@@H](OC(=O)/C(C)=C\C(=O)/C=C/[C@H](C)O)[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)O[C@@H]1C ZINC000255288078 KG Annotated Mild CC[C@@H]1C(=O)O[C@@H](C(C)C)[C@H](C)/C=C/C=C/C=C/C=C/C=C/[C@H](O)[C@@H](C(=O)O)[C@@H](O)C[C@@H](O)CCC[C@@H](O)C[C@@H](O)C[C@H]1O ZINC000255288082 KG Annotated Anodyne CC(=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@]5(C)C[C@H](O)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@]5(C)CC[C@]43C)C2(C)C)[C@H](OC(C)=O)[C@H]1O ZINC000255288120 KG Annotated Anodyne CO[C@H]1[C@H](OC)CO[C@@H](O[C@H]2C[C@H]3C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@@H]4O[C@@H](C[C@H](O[C@@H]5OC[C@@H](OC)[C@H](OC)[C@H]5O)[C@H]4C)C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@H](O3)[C@@H]2C)[C@@H]1OC ZINC000255288137 KG Annotated Anodyne CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)[C@H]1O ZINC000255288140 KG Annotated Mild C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(C)(C)[C@@H]1CC3)C(C)(C)C ZINC000255288166 KG Annotated Mild CCN(CC)c1ccc(N=Nc2ccc(S(=O)(=O)N(C)C)cc2)c(S(=O)(=O)NCC[n+]2ccccc2)c1 ZINC000255969480 KG Annotated Clean CC[C@H](O)C[C@@H]1CCC[C@]2(C[C@H]3OC(=O)/C=C/[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O)[C@H](O)[C@](C)(O)CCCCC/C=C/[C@@H]4CC(C)(C)O[C@]4(O)C[C@@H](O2)[C@@H]3C)O1 ZINC000256014914 KG Annotated Anodyne in-vitro CC[C@H](O)C[C@@H]1CCC[C@]2(C[C@H]3OC(=O)/C=C/[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O)[C@H](O)[C@](C)(O)CCCCC/C=C/[C@@H]4CC(C)(C)O[C@@]4(O)C[C@@H](O2)[C@@H]3C)O1 ZINC000256014915 KG Annotated Anodyne in-vitro CC[C@H](O)C[C@@H]1CCC[C@]2(C[C@H]3OC(=O)/C=C/[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O)[C@H](O)[C@](C)(O)CCCCC/C=C/[C@@H]4CC(C)(C)O[C@]4(O)C[C@@H](O2)[C@H]3C)O1 ZINC000256014916 KG Annotated Anodyne in-vitro CC[C@H](O)C[C@@H]1CCC[C@]2(C[C@H]3OC(=O)/C=C/[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O)[C@H](O)[C@](C)(O)CCCCC/C=C/[C@@H]4CC(C)(C)O[C@@]4(O)C[C@@H](O2)[C@H]3C)O1 ZINC000256014917 KG Annotated Anodyne in-vitro I[Sn](I)(I)I ZINC000256067869 KG Annotated Anodyne CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12 ZINC000256114844 KG Annotated Anodyne in-man endogenous CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12 ZINC000256114855 KG Annotated Anodyne in-man endogenous CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12 ZINC000256114866 KG Annotated Anodyne in-man endogenous CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12 ZINC000256114878 KG Annotated Anodyne in-man endogenous Cc1cc(-c2ccc(NN=C3C(=O)c4c(N)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)c(C)c2)ccc1NN=C1C(=O)c2c(N)cc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O ZINC000256392742 KG Annotated Mild CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(N)=C(N)C(=NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000256598445 KG Annotated Clean CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(N)=C(N)C(=NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O ZINC000256598457 KG Annotated Clean CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(N)=C(N)C(=NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O ZINC000256598467 KG Annotated Clean CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(N)=C(N)C(=NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000256598474 KG Annotated Clean CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000257362266 KG Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2 ZINC000257367470 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O)OCC(=O)O2 ZINC000257367471 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2 ZINC000257367472 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O)OCC(=O)O2 ZINC000257367473 KG Annotated Mild CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12)C(C)C ZINC000257370876 KG Annotated Anodyne C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)O[C@H]([C@@H](C)CCCCCCCCCCCCC(C)C)[C@@H](C)C(=O)N1 ZINC000257377410 KG Annotated Anodyne C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)O[C@H]([C@H](C)CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 ZINC000257377411 KG Annotated Anodyne C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)O[C@H]([C@@H](C)CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 ZINC000257377412 KG Annotated Anodyne C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)O[C@H]([C@H](C)CCCCCCCCCCCCC(C)C)[C@@H](C)C(=O)N1 ZINC000257377413 KG Annotated Anodyne C[C@H]1C[C@]2(C[C@@H](C)C(=O)O2)[C@H]2C(=O)[C@]3(C)C4=C(C(=O)[C@H](O)[C@@]3(C)[C@H]12)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]4O ZINC000257386205 KG Annotated Mild C[C@H]1C[C@]2(C[C@@H](C)C(=O)O2)[C@H]2C(=O)[C@]3(C)C4=C(C(=O)[C@H](O)[C@@]3(C)[C@H]12)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]4O ZINC000257386206 KG Annotated Mild C[C@H]1C[C@]2(C[C@@H](C)C(=O)O2)[C@H]2C(=O)[C@]3(C)C4=C(C(=O)[C@H](O)[C@@]3(C)[C@H]12)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]4O ZINC000257386207 KG Annotated Mild C[C@H]1C[C@]2(C[C@@H](C)C(=O)O2)[C@H]2C(=O)[C@]3(C)C4=C(C(=O)[C@H](O)[C@@]3(C)[C@H]12)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]4O ZINC000257386208 KG Annotated Mild C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C=O)CC[C@@]12C ZINC000257388358 KG Annotated Mild C[C@@H](C/C=C/C(C)(C)O)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@@H](O)C4(C)C)[C@@]3(C=O)CC[C@@]12C ZINC000257388359 KG Annotated Mild C[C@@H](C/C=C/C(C)(C)O)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C=O)CC[C@@]12C ZINC000257388360 KG Annotated Mild C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@@H](O)C4(C)C)[C@@]3(C=O)CC[C@@]12C ZINC000257388361 KG Annotated Mild O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2[C@H](C(=O)O[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)[C@H]1c1ccc(O)c(O)c1 ZINC000257396963 KG Annotated Clean C=CC1=C(C)[C@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCOC(=O)CC(=O)O)c(C)c4C(=O)[C@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000257429960 KG Annotated Anodyne C=CC1=C(C)[C@H](Cc2[nH]c([C@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCOC(=O)CC(=O)O)c(C)c4C(=O)[C@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000257429961 KG Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C\C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C\C=C\C=C(\C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000257436624 KG Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C\C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C\C=C\C=C(\C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)C1(C)C ZINC000257436625 KG Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C\C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C\C=C\C=C(\C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1(C)C ZINC000257436626 KG Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C\C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C\C=C\C=C(\C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C1(C)C ZINC000257436627 KG Annotated Mild CC(C)=C[C@@H](O)C[C@@]1(C)O[C@H]1[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2 ZINC000257466350 KG Annotated Anodyne CC(C)=C[C@@H](O)C[C@]1(C)O[C@H]1[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2 ZINC000257466351 KG Annotated Anodyne CC(C)=C[C@H](O)C[C@]1(C)O[C@H]1[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2 ZINC000257466352 KG Annotated Anodyne CC(C)=C[C@H](O)C[C@@]1(C)O[C@H]1[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2 ZINC000257466353 KG Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@@H]3CO)cc2OC)ccc1O ZINC000257470969 KG Annotated Anodyne CC(=O)O[C@@H]1[C@H](O[C@]2(C)C[C@H](C=C(C)C)O[C@@]34C[C@@]5(CO3)[C@H](CC[C@@H]3[C@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@]35C)[C@H]24)O[C@H](C)[C@@H](O)[C@@H]1OC(C)=O ZINC000257482461 KG Annotated Anodyne CC(=O)O[C@@H]1[C@H](O[C@]2(C)C[C@H](C=C(C)C)O[C@@]34C[C@@]5(CO3)[C@H](CC[C@@H]3[C@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@]35C)[C@H]24)O[C@H](C)[C@H](O)[C@H]1OC(C)=O ZINC000257482462 KG Annotated Anodyne CC(=O)O[C@@H]1[C@H](O[C@]2(C)C[C@H](C=C(C)C)O[C@@]34C[C@@]5(CO3)[C@H](CC[C@@H]3[C@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@]35C)[C@H]24)O[C@H](C)[C@@H](O)[C@H]1OC(C)=O ZINC000257482463 KG Annotated Anodyne CC(=O)O[C@@H]1[C@H](O[C@]2(C)C[C@H](C=C(C)C)O[C@@]34C[C@@]5(CO3)[C@H](CC[C@@H]3[C@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@]35C)[C@H]24)O[C@H](C)[C@H](O)[C@@H]1OC(C)=O ZINC000257482464 KG Annotated Anodyne CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]231 ZINC000257489651 KG Annotated Anodyne CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]231 ZINC000257489652 KG Annotated Anodyne CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]231 ZINC000257489653 KG Annotated Anodyne CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]231 ZINC000257489654 KG Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C\C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C\C=C\C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1(C)C ZINC000257496780 KG Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C\C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C\C=C\C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C1(C)C ZINC000257496781 KG Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C\C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C\C=C\C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)C1(C)C ZINC000257496782 KG Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C\C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C\C=C\C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000257496783 KG Annotated Mild CC(=O)[C@]1(O)CC[C@]2(O)[C@@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@@]12C ZINC000257498315 KG Annotated Anodyne CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@]4(O)C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000257502437 KG Annotated Anodyne CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@]4(O)C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000257502438 KG Annotated Anodyne CC(C)[C@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@]4(O)C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000257502439 KG Annotated Anodyne CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@]4(O)C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000257502440 KG Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000257504268 KG Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000257504269 KG Annotated Anodyne CC(=O)O[C@H]1C[C@@H]([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@@H]3[C@H](C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]35C)[C@@]12O ZINC000257505354 KG Annotated Mild CC(=O)O[C@H]1C[C@@H]([C@@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@@H]3[C@H](C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]35C)[C@@]12O ZINC000257505355 KG Annotated Mild CC(=O)O[C@H]1C[C@@H]([C@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@@H]3[C@H](C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]35C)[C@@]12O ZINC000257505356 KG Annotated Mild CC(=O)O[C@H]1C[C@@H]([C@@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@@H]3[C@H](C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]35C)[C@@]12O ZINC000257505357 KG Annotated Mild COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@]4(O)C(C)(C)C=CC(=O)[C@@]42C)O3)cc(OC)c1OC ZINC000257509716 KG Annotated Mild CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000257516471 KG Annotated Anodyne CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@H](CC(=O)O)C(=O)O ZINC000257516472 KG Annotated Anodyne CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)[n+]1cccc(O)c1)OC(=O)C[C@H](CC(=O)O)C(=O)O ZINC000257516473 KG Annotated Anodyne CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000257516474 KG Annotated Anodyne C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@@H]1[C@@H](O)C(COC(=O)C[C@@](C)(O)CC(=O)O)=CC2=O ZINC000257526958 KG Annotated Mild C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@@H]1[C@@H](O)C(COC(=O)C[C@](C)(O)CC(=O)O)=CC2=O ZINC000257526959 KG Annotated Mild C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@@H]1[C@H](O)C(COC(=O)C[C@](C)(O)CC(=O)O)=CC2=O ZINC000257526960 KG Annotated Mild C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@@H]1[C@H](O)C(COC(=O)C[C@@](C)(O)CC(=O)O)=CC2=O ZINC000257526961 KG Annotated Mild CC(=O)O[C@H](C[C@@H]1C=C(C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2 ZINC000257527686 KG Annotated Anodyne CC(=O)O[C@@H](C[C@@H]1C=C(C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2 ZINC000257527687 KG Annotated Anodyne CC(=O)O[C@H](C[C@H]1C=C(C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2 ZINC000257527688 KG Annotated Anodyne CC(=O)O[C@@H](C[C@H]1C=C(C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2 ZINC000257527689 KG Annotated Anodyne C/C(=C\CCC(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000257542792 KG Annotated Anodyne C/C(=C\CCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000257542793 KG Annotated Anodyne C/C(=C\CCC(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000257542794 KG Annotated Anodyne C/C(=C\CCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000257542795 KG Annotated Anodyne CC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C ZINC000257550293 KG Annotated Anodyne CC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C ZINC000257550294 KG Annotated Anodyne CC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C ZINC000257550295 KG Annotated Anodyne CC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C ZINC000257550296 KG Annotated Anodyne CC(=O)O[C@H]1[C@H](CO)O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]1O ZINC000257550338 KG Annotated Anodyne CC(=O)O[C@H]1[C@H](CO)O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]1O ZINC000257550339 KG Annotated Anodyne CC(=O)O[C@H]1[C@H](CO)O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]1O ZINC000257550340 KG Annotated Anodyne CC(=O)O[C@H]1[C@H](CO)O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]1O ZINC000257550341 KG Annotated Anodyne CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000257554974 KG Annotated Anodyne CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C ZINC000257554975 KG Annotated Anodyne CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C ZINC000257554976 KG Annotated Anodyne CC[C@H](C)[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000257554977 KG Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C/C=O)cc4[C@@H]3CO)cc2OC)ccc1O ZINC000257560287 KG Annotated Reactive COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C/C=O)cc4[C@@H]3CO)cc2OC)ccc1O ZINC000257560288 KG Annotated Reactive C=C1[C@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)C3=C(C)[C@@H](O)C[C@@]3(C(C)(C)O)C[C@H]12 ZINC000257578786 KG Annotated Mild C=C1[C@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@@H](O)C[C@@]3(C(C)(C)O)C[C@H]12 ZINC000257578787 KG Annotated Mild C=C1[C@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000257578788 KG Annotated Mild CC(C)=C[C@H](C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C=C4[C@H](CC[C@@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257592684 KG Annotated Mild CC(C)=C[C@H](C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257592685 KG Annotated Mild CC(C)=C[C@H](C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257592686 KG Annotated Mild CC(C)=C[C@H](C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257592687 KG Annotated Mild CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3C(C)(C)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)CC[C@]23C)[C@@]2(C)C[C@H]3O[C@]4(C[C@H](C)[C@H]3[C@@]12C)O[C@H](O)[C@]1(C)O[C@@H]41 ZINC000257620045 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3C(C)(C)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)CC[C@]23C)[C@@]2(C)C[C@H]3O[C@]4(C[C@H](C)[C@H]3[C@@]12C)O[C@@H](O)[C@@]1(C)O[C@H]14 ZINC000257620046 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3C(C)(C)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)CC[C@]23C)[C@@]2(C)C[C@H]3O[C@]4(C[C@H](C)[C@H]3[C@@]12C)O[C@H](O)[C@@]1(C)O[C@H]14 ZINC000257620047 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3C(C)(C)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)CC[C@]23C)[C@@]2(C)C[C@H]3O[C@]4(C[C@H](C)[C@H]3[C@@]12C)O[C@@H](O)[C@]1(C)O[C@@H]41 ZINC000257620048 KG Annotated Anodyne CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C ZINC000257623264 KG Annotated Anodyne in-man endogenous CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@H](O)C[C@@]12C ZINC000257623265 KG Annotated Anodyne in-man endogenous CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C ZINC000257623266 KG Annotated Anodyne in-man endogenous CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@H](O)C[C@@]12C ZINC000257623267 KG Annotated Anodyne in-man endogenous C=CC1=C(C)[C@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000257697310 KG Annotated Anodyne C=CC1=C(C)[C@H](Cc2[nH]c([C@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000257697317 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O ZINC000257797397 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O ZINC000257797402 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O ZINC000257797407 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]4[C@H](O)C=C5[C@H](CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@@]4(C)CC[C@]3(C)[C@@H]2[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O ZINC000257797411 KG Annotated Anodyne CC(=O)O[C@H](C[C@@H]1C[C@@H](C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2 ZINC000257804360 KG Annotated Anodyne CC(=O)O[C@H](C[C@H]1C[C@H](C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2 ZINC000257804361 KG Annotated Anodyne CC(=O)O[C@H](C[C@H]1C[C@@H](C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2 ZINC000257804362 KG Annotated Anodyne CC(=O)O[C@H](C[C@@H]1C[C@H](C)C(=O)O1)[C@H](C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2 ZINC000257804363 KG Annotated Anodyne C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N(C)C[C@H]1OC[C@H](N)CO1)N1CCN([C@@H]2CCCN(c3ccccc3)C2)C1=O ZINC000257843679 KG Annotated Anodyne C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N(C)C[C@H]1OC[C@H](N)CO1)N1CCN([C@H]2CCCN(c3ccccc3)C2)C1=O ZINC000257843687 KG Annotated Anodyne COC(=O)[C@@](O)(CCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000026006211 KG Annotated Anodyne COC(=O)[C@](O)(CCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000026006217 KG Annotated Anodyne COC(=O)C[C@@](O)(CCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000026009291 KG Annotated Anodyne COC(=O)C[C@](O)(CCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000026009298 KG Annotated Anodyne O=C(O)COCCCC[C@H]1[C@H](CNS(=O)(=O)c2ccc(F)cc2)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2 ZINC000026014270 KG Annotated Anodyne O=C(O)COCCCC[C@H]1[C@H](CNS(=O)(=O)c2ccc(F)cc2)[C@H]2C[C@]1(c1ccc(F)cc1)CO2 ZINC000026014278 KG Annotated Anodyne CC(=O)N[C@@H](CS(=O)(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C ZINC000026018774 KG Annotated Anodyne CCOc1cc(OC)cc2c1C(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)S2(=O)=O ZINC000026026203 KG Annotated Anodyne O=C(N[C@H](Cc1cnc[nH]1)C(=O)NC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1 ZINC000026148668 KG Annotated Anodyne O=C(NC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1 ZINC000026148686 KG Annotated Anodyne O=C(NC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1 ZINC000026148698 KG Annotated Anodyne COc1ccc2nc3c(c(C)nn3[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H](CO)O3)c(Cl)c2c1 ZINC000026152873 KG Annotated Anodyne COc1ccc2nc3c(c(C)nn3[C@H]3CN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C[C@@H](CO)O3)c(Cl)c2c1 ZINC000026165236 KG Annotated Bother COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(/C(O)=N/C/C(O)=N/CCNCCO)cccc12 ZINC000026165831 KG Annotated Mild CN(C)CCCc1ccc(/C=N/c2ccc3nc(N4CCN(C)CC4)c(N4CCN(C)CC4)nc3c2)cc1 ZINC000026168085 KG Annotated Mild CCOC(=O)C[C@@H](CC(=O)N1CCC2(CC1)CCN(c1ccc(C(=N)NO)cc1)C2=O)c1ccccc1 ZINC000026169734 KG Annotated Anodyne CCOC(=O)C[C@H](CC(=O)N1CCC2(CC1)CCN(c1ccc(C(=N)NO)cc1)C2=O)c1ccccc1 ZINC000026169736 KG Annotated Anodyne CCN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1 ZINC000026175139 KG Annotated Anodyne CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@@H]2CC(=O)O)cc1 ZINC000026176512 KG Annotated Anodyne CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@H]2CC(=O)O)cc1 ZINC000026176518 KG Annotated Anodyne O=C(c1ccc(C2=NCCN2)cc1)N1CCN(S(=O)(=O)c2ccc3cc(Br)ccc3c2)CC1 ZINC000026177205 KG Annotated Anodyne O=C(c1ccc(C2=NCCCN2)cc1)N1CCN(S(=O)(=O)c2ccc3cc(Br)ccc3c2)CC1 ZINC000026178537 KG Annotated Anodyne C/N=C(\N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1 ZINC000026178647 KG Annotated Mild CN(C)C(=O)C[C@@H]1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1 ZINC000026179939 KG Annotated Anodyne CN(C)C(=O)C[C@H]1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1 ZINC000026179944 KG Annotated Anodyne CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1 ZINC000026180691 KG Annotated Anodyne CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@@H]2CC(=O)N2CCN(c3ccncc3)CC2)cc1 ZINC000026181150 KG Annotated Anodyne CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@H]2CC(=O)N2CCN(c3ccncc3)CC2)cc1 ZINC000026181158 KG Annotated Anodyne CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@@H]2CC(=O)N2CCOCC2)cc1 ZINC000026181598 KG Annotated Anodyne CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@H]2CC(=O)N2CCOCC2)cc1 ZINC000026181604 KG Annotated Anodyne C#CCN(C)C(=O)C[C@@H]1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1 ZINC000026183013 KG Annotated Mild C#CCN(C)C(=O)C[C@H]1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1 ZINC000026183019 KG Annotated Mild CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@@H]2CC(=O)N2CCC2)cc1 ZINC000026183804 KG Annotated Anodyne CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@H]2CC(=O)N2CCC2)cc1 ZINC000026183811 KG Annotated Anodyne CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)cc1 ZINC000026185753 KG Annotated Anodyne COC(=O)C[C@@H]1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1 ZINC000026185853 KG Annotated Anodyne COC(=O)C[C@H]1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1 ZINC000026185859 KG Annotated Anodyne CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@@H]2CC(=O)N2CCC(C(=O)O)CC2)cc1 ZINC000026186448 KG Annotated Anodyne CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)C[C@H]2CC(=O)N2CCC(C(=O)O)CC2)cc1 ZINC000026186455 KG Annotated Anodyne CN1CCN=C1c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1 ZINC000026189447 KG Annotated Anodyne COC(=O)c1c2c(n(C)c1C)C(=O)C=C1N(C(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)C[C@H]3C[C@]123 ZINC000026190015 KG Annotated Mild COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C[C@H](/C=C/[C@@H](N)CS)C(C)C ZINC000026248307 KG Annotated Mild CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1C/C=C/[C@@H](N)CS)C(=O)O ZINC000026248870 KG Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3c(I)cc(Cl)c4cccnc34)S[C@H]12 ZINC000026249174 KG Annotated Anodyne COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1C/C=C/[C@@H](N)CS ZINC000026254108 KG Annotated Mild CCCCc1ccc(O[C@H]2C[C@@H](C(=O)N[C@@H](CCSC)C(=O)OC)N(C/C=C/[C@@H](N)CS)C2)cc1 ZINC000026255064 KG Annotated Mild CCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC4=CC5=NCCc6cn(C)c(c65)C4=O)cn3COC)cn2COC)cn1COC ZINC000026261800 KG Annotated Mild COC(=O)c1c2c(n(C)c1C)C(=O)C=C1N(C(=O)c3cc4cc(OC)c(OC)c(OC)c4n3C)C[C@H]3C[C@]123 ZINC000026273027 KG Annotated Mild CC(C)(C)[C@H](O)C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F ZINC000026275378 KG Annotated Anodyne Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)NCCCC(=O)O)ccc3n(C)c12 ZINC000026281515 KG Annotated Bother CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026288317 KG Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026288323 KG Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026288329 KG Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026288333 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](O[C@H]2C[C@H](C(C)=O)Cc3c2c(O)cc2c(=O)c4ccccc4oc32)[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000026292894 KG Annotated Bother CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@H](C(C)=O)Cc3c2c(O)cc2c(=O)c4ccccc4oc32)[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000026292900 KG Annotated Bother CC(=O)OC[C@@H]1O[C@H](O[C@H]2C[C@H](C(C)=O)Cc3c2c(O)cc2c(=O)c4ccccc4oc32)[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000026292905 KG Annotated Bother CC(=O)OC[C@H]1O[C@H](O[C@H]2C[C@H](C(C)=O)Cc3c2c(O)cc2c(=O)c4ccccc4oc32)[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000026292910 KG Annotated Bother N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3Br)CC[C@H]12)c1ccccc1 ZINC000026293116 KG Annotated Anodyne O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCCCc2ccccc2)CC1 ZINC000026293226 KG Annotated Anodyne Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)N4CCN(C)CC4)ccc3n(C)c12 ZINC000026293289 KG Annotated Bother CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=CC(C)(OC(=O)CCl)OC(=O)CCl)CC3)c(F)c2)C(=O)O1 ZINC000026295162 KG Annotated Reactive Cc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)cc(C)n1 ZINC000026296447 KG Annotated Anodyne CC(=O)[C@@H]1Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1 ZINC000026377734 KG Annotated Bother CC(=O)[C@@H]1Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1 ZINC000026377736 KG Annotated Bother CC(=O)[C@@H]1Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1 ZINC000026377738 KG Annotated Bother CC(=O)[C@@H]1Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1 ZINC000026377740 KG Annotated Bother CC(C)(C)NC(=O)[C@@H]1CN(CCCc2ccccc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000026378283 KG Annotated Anodyne CN(C)c1ncc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)[C@H]2CCOC2)nc1Cl ZINC000026382023 KG Annotated Anodyne COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(NCCO)c2c(=O)n1Cc1ccnc(C)c1 ZINC000026394637 KG Annotated Anodyne CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@@H](CC)NC(=O)c2ccc(C(=N)N3CCC(O)CC3)cc2F)CC1 ZINC000026396817 KG Annotated Anodyne CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@H](CC)NC(=O)c2ccc(C(=N)N3CCC(O)CC3)cc2F)CC1 ZINC000026396822 KG Annotated Anodyne CC(C)(NC(=O)CCc1ccc(O)c(P(=O)(O)O)c1)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000026397008 KG Annotated Anodyne CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@@H](CC)NC(=O)c2ccc(C(=N)N3CCN(C)CC3)cc2F)CC1 ZINC000026397882 KG Annotated Anodyne CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@H](CC)NC(=O)c2ccc(C(=N)N3CCN(C)CC3)cc2F)CC1 ZINC000026397886 KG Annotated Anodyne CC(C)(C)NC(=O)N(Cc1cccc(O)c1O)CC(O)CN(Cc1cccc(O)c1O)C(=O)NC(C)(C)C ZINC000026399328 KG Annotated Clean COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(N3CCN(C)CC3)c2c(=O)n1Cc1ccnc(C)c1 ZINC000026401230 KG Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@@H](C)OC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026401662 KG Annotated Clean C[C@H]1O[C@@H](O[C@H]2C[C@](O)([C@@H](C)OC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026401666 KG Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)([C@@H](C)OC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026401670 KG Annotated Clean C[C@H]1O[C@H](O[C@H]2C[C@](O)([C@@H](C)OC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026401672 KG Annotated Clean COc1ccc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccc(-c3ccccn3)s2)c1 ZINC000026404697 KG Annotated Anodyne O=C(Cc1ccc(Cl)nc1Cl)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1 ZINC000026467355 KG Annotated Anodyne O=C(NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cccc1F ZINC000026469172 KG Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc(Cl)cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026473820 KG Annotated Clean C[C@H]1O[C@@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc(Cl)cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026473825 KG Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc(Cl)cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026473835 KG Annotated Clean C[C@H]1O[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc(Cl)cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026473843 KG Annotated Clean O=C(O)[C@H]1CSC(c2cc(CCCOCCCOCCCc3cc(C4=N[C@@H](C(=O)O)CS4)c(O)cc3O)c(O)cc2O)=N1 ZINC000026481343 KG Annotated Anodyne O=C(O)/C=C/c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 ZINC000026491314 KG Annotated Anodyne O=C(O)/C=C/c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 ZINC000026491319 KG Annotated Anodyne O=C(O)/C=C/c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12 ZINC000026491324 KG Annotated Anodyne O=C(O)/C=C/c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 ZINC000026491328 KG Annotated Anodyne C=C1[C@H](OC(C)=O)C[C@@H](OC(C)=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000026493169 KG Annotated Mild COCCOc1cccc(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)c1C(=O)NO ZINC000026495260 KG Annotated Anodyne C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5C[C@@H]6CCN(C)[C@H]6C5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000261076543 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5C[C@H]6CCN(C)[C@H]6C5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000261076544 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(c4c5c(nn(CCO)c5c3C)C(=C(/C=N/N3CCN(C)CC3)C4=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000261078675 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(NC[C@@H](O)CO)nc5)cn(C)c34)C[C@H]2N1C(=O)NCc1ccccc1 ZINC000261093708 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)Nc5ccc(NC[C@@H](O)CO)nc5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000261093710 KG Annotated Mild COc1ccc(N2CCN(S(=O)(=O)c3c(OC)cc(OC)c4c(=O)c5cc([N+](=O)[O-])ccc5oc34)CC2)cc1 ZINC000261097626 KG Annotated Clean C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccnc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1S(C)(=O)=O ZINC000261097663 KG Annotated Anodyne CS(=O)(=O)c1ccc(CN2CCCN(CC[C@](O)(c3ccccc3)c3cccc(CO)c3)CC2)cc1 ZINC000261100409 KG Annotated Anodyne Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000261117723 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000261117731 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H]2CCCN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000261117737 KG Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H]2CCCN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000261117742 KG Annotated Reactive CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@@H]1CC[C@@H](O)CC1 ZINC000261120599 KG Annotated Anodyne COCCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@H](C)[C@H](NC(=O)OC)[C@H](N)C3)ccc2F)c(F)c1 ZINC000261122875 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)[C@]45C[C@H]6C[C@H](O)C[C@@H](C4)N65)cn3)nc2n1C1CCCC1 ZINC000261123567 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)[C@@]45C[C@H]6C[C@@H](O)C[C@@H](C4)N65)cn3)nc2n1C1CCCC1 ZINC000261123569 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)[C@]45C[C@H]6C[C@@H](O)C[C@@H](C4)N65)cn3)nc2n1C1CCCC1 ZINC000261123570 KG Annotated Anodyne CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)[C@@]45C[C@H]6C[C@H](O)C[C@@H](C4)N65)cn3)nc2n1C1CCCC1 ZINC000261123571 KG Annotated Anodyne Cc1cc2nc(O)c3cnn([C@H]4CCOC4)c3c2cc1C(=O)N1CCN(CCCOC(F)(F)F)CC1 ZINC000261125662 KG Annotated Anodyne C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCN6CCN(CC)C[C@@H]6C5)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000261135799 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CC[C@H]6CN(C)C[C@H]65)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000261139970 KG Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CC[C@@H]6CN(C)C[C@H]65)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000261139971 KG Annotated Mild COc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@H](C)[C@H](n4ccnn4)[C@H](N)C3)ccc2F)c(F)c1 ZINC000261146279 KG Annotated Anodyne Cc1cc(Nc2nc(N[C@@H]3CC[C@@H](O)CC3)c(Cl)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1 ZINC000261151500 KG Annotated Anodyne COc1cc2c(CNC3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)cc3c(c2cc1OC)C(=O)NC3=O ZINC000261152287 KG Annotated Anodyne COC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)n2)C[C@H]1N ZINC000261153350 KG Annotated Anodyne CCN1CCN(c2nc(C)c(Br)c(Sc3nnc(Sc4nc(N5CCN(CC)CC5)nc(C)c4Br)n3N)n2)CC1 ZINC000261154817 KG Annotated Anodyne CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(N5CCOCC5)n4)C3)cc2)s1 ZINC000261161142 KG Annotated Anodyne CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4ccnc(N5CCOCC5)n4)C3)cc2)s1 ZINC000261161143 KG Annotated Anodyne O=C(CCN1CCCC[C@H]1CO)Nc1ccc2nc3cc(NC(=O)CCN4CCCC[C@@H]4CO)ccc3c(O)c2c1 ZINC000261165257 KG Annotated Bother O=C(CCN1CCCC[C@H]1CO)Nc1ccc2c(O)c3cc(NC(=O)CCN4CCCC[C@H]4CO)ccc3nc2c1 ZINC000261165261 KG Annotated Bother COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)sc3c2)cc1 ZINC000261174457 KG Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)sc3c2)cc1 ZINC000261174459 KG Annotated Anodyne COC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC)cc3F)n2)C[C@H]1N ZINC000261174785 KG Annotated Anodyne C[C@@H]1CN(c2ccc(C(=O)N3CCC[C@H]3C(N)=O)cn2)CC[C@H]1C(=O)COc1cccc2ccccc12 ZINC000261174799 KG Annotated Anodyne C[C@@H]1CN(c2ccc(C(=O)N3CCC[C@H]3C(N)=O)cn2)CC[C@@H]1C(=O)COc1cccc2ccccc12 ZINC000261174800 KG Annotated Anodyne C[C@@H]1CN(c2ccc(C(=O)N3CCC[C@@H]3C(N)=O)cn2)CC[C@H]1C(=O)COc1cccc2ccccc12 ZINC000261174803 KG Annotated Anodyne C/C(O)=N/[C@H](Cc1ccc(OP(=O)(O)O)cc1)/C(O)=N/[C@H](CC(C)C)C(=O)N1C[C@@H]2C[C@@H]2[C@@H]1/C(O)=N/[C@H](CCC(=N)O)/C(O)=N/[C@@H](C(=N)O)[C@H](C)O ZINC000261174914 KG Annotated Mild COC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4COC4)cc3F)n2)C[C@H]1N ZINC000261176721 KG Annotated Anodyne COc1cc(NC(=S)NNC(=O)c2cc(Br)c(Br)n2C)cc(OC)c1OC ZINC000261176979 KG Annotated Reactive CCN(C)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4sc(NC(=O)COC)nc4C)cc3)C2)n1 ZINC000261178322 KG Annotated Anodyne CCN(C)c1nccc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)c4sc(NC(=O)COC)nc4C)cc3)C2)n1 ZINC000261178323 KG Annotated Anodyne C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1 ZINC000261181371 KG Annotated Anodyne CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1N[C@@H]1CC[C@@H](O)CC1 ZINC000261188278 KG Annotated Anodyne CCOc1cc(Nc2nc(N[C@@H]3CC[C@@H](O)CC3)c(CC)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1 ZINC000261190738 KG Annotated Anodyne CC(C)CC(=O)O[C@H]1/C=C/C=C/C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C ZINC000261190762 KG Annotated Anodyne CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H]1C ZINC000261515694 KG Annotated Mild CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/C(C)=C/[C@H]1C ZINC000261515695 KG Annotated Mild CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000261515696 KG Annotated Mild CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000261515697 KG Annotated Mild C[C@H](C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@]1(O)CO)[C@@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C ZINC000261525254 KG Annotated Anodyne C[C@H](C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@]1(O)CO)[C@@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C ZINC000261525255 KG Annotated Anodyne C[C@H](C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@]1(O)CO)[C@@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]21C ZINC000261525256 KG Annotated Anodyne C[C@H](C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@]1(O)CO)[C@@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C ZINC000261525257 KG Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C)CC2)C(=C4O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000263590443 KG Annotated Mild NC1=[N+](Cc2ccccc2)[C@H](Cc2ccccc2)[C@@H]2C(=C3CCCC[C@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)N1 ZINC000263590734 KG Annotated Anodyne NC1=[N+](Cc2ccccc2)[C@H](Cc2ccccc2)[C@H]2C(=C3CCCC[C@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)N1 ZINC000263590735 KG Annotated Anodyne CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](C)O[C@H](Nc2ncnc3nc[nH]c23)[C@@H](O)[C@@H]1O ZINC000263591302 KG Annotated Anodyne CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](C)O[C@H](Nc2ncnc3nc[nH]c23)[C@H](O)[C@H]1O ZINC000263591303 KG Annotated Anodyne CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](C)O[C@H](Nc2ncnc3nc[nH]c23)[C@@H](O)[C@H]1O ZINC000263591304 KG Annotated Anodyne CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](C)O[C@H](Nc2ncnc3nc[nH]c23)[C@H](O)[C@@H]1O ZINC000263591305 KG Annotated Anodyne CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@H]2SC(=Nc3ccc(C)cc3C)C(C(=O)N[C@H](C)COC)=C2N)c1 ZINC000263591460 KG Annotated Mild CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@H]2SC(=Nc3ccc(C)cc3C)C(C(=O)N[C@@H](C)COC)=C2N)c1 ZINC000263591461 KG Annotated Mild CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@@H]2SC(=Nc3ccc(C)cc3C)C(C(=O)N[C@H](C)COC)=C2N)c1 ZINC000263591462 KG Annotated Mild CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@@H]2SC(=Nc3ccc(C)cc3C)C(C(=O)N[C@@H](C)COC)=C2N)c1 ZINC000263591463 KG Annotated Mild CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C ZINC000263591622 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000263595685 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCC3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000263595686 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCC3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000263595687 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCCC3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000263598701 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCCC3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000263598702 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCCC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000263598703 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCCC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000263598704 KG Annotated Mild Cc1cccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2C)c1 ZINC000263606223 KG Annotated Clean C/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O)C(=O)O ZINC000263614594 KG Annotated Mild C/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)/C=C(\C)C(=O)c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O)C(=O)O ZINC000263614595 KG Annotated Mild C/C=C(\C)C(=O)O[C@H]1[C@@]2(C)C[C@@]3(O)[C@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](OC(C)=O)[C@@]13O)[C@@H](OC(=O)C(C)(C)O)C(=O)O[C@H]5c1ccoc1)[C@H]2CC(=O)OC ZINC000263614619 KG Annotated Anodyne CC(C)CC(=O)O[C@@H]1/C=C\C=C\C(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C ZINC000263614949 KG Annotated Anodyne C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCCCNC(=N)NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O ZINC000263620597 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C/C=C/C=C\[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000263620874 KG Annotated Mild COCCN1CCN(CCn2ccc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccccc3)C[C@H]4C)n2)CC1 ZINC000263620884 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@@]2(C3=O)[C@@]2(O)C(=O)C=C(C)C[C@@]2(O)C[C@@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O ZINC000263620893 KG Annotated Mild COc1c(Br)c(Br)c(Br)c(Br)c1Cn1c(=O)ccn(CC(=O)O)c1=O ZINC000263620896 KG Annotated Anodyne C[C@@]1(CC(=O)O)/C2=C/[C@H]3N/C(=C\C4=N[C@@H](C[C@H]5N=C(/C=C(\N2)[C@H]1CCC(=O)O)[C@@H](CC(=O)O)[C@@H]5CCC(=O)O)C(CCC(=O)O)=C4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O ZINC000263620907 KG Annotated Anodyne O=C1Cc2cc(C(=O)N[C@@H]3C[C@@H]4CC[C@H](C3)N4S(=O)(=O)N3CCC(NCc4ccccc4)CC3)c(Cl)cc2N1 ZINC000263621057 KG Annotated Anodyne O=C1Cc2cc(C(=O)N[C@H]3C[C@@H]4CC[C@H](C3)N4S(=O)(=O)N3CCC(NCc4ccccc4)CC3)c(Cl)cc2N1 ZINC000263621058 KG Annotated Anodyne CCOC(=O)[C@H](C)N[P@@](=O)(N[C@H](C)C(=O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1 ZINC000263621737 KG Annotated Anodyne CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C\c1ccccc1)C[C@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@@]12O ZINC000263637558 KG Annotated Anodyne CC(=O)[C@]1(O)CC[C@]2(O)[C@@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)/C=C\c3ccccc3)[C@@]12C ZINC000263637559 KG Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O ZINC000263638296 KG Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O ZINC000263638297 KG Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O ZINC000263638298 KG Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)C=CNC1=O ZINC000263638299 KG Annotated Anodyne COC(=O)[C@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2[C@H](OC(C)=O)[C@H]1COC(C)=O)OCO3 ZINC000026501206 KG Annotated Anodyne N#CN/C(=N\Cc1ccc[n+]([O-])c1)N1CCN([C@H]2c3ccc(Cl)cc3SCc3cccnc32)CC1 ZINC000026568866 KG Annotated Mild C=CCNc1nc(NCC=C)nc(NC[C@H](O)CN2CCN(C3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000026572768 KG Annotated Mild N#Cc1cccn1-c1ncnc2c1ncn2C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576084 KG Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](C(C)C)OC(=O)CCNC2=O)cc1 ZINC000026576104 KG Annotated Anodyne Cc1ccn(-c2ncnc3c2ncn3C[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000026576305 KG Annotated Anodyne Cc1ccn(-c2ncnc3c2ncn3C[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000026576306 KG Annotated Anodyne O=Cc1ccn(-c2ncnc3c2ncn3C[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000026576330 KG Annotated Anodyne Nc1nc(-c2ccncc2)nc2c1ncn2C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576405 KG Annotated Anodyne Nc1nc(-c2ccncc2)nc2c1ncn2C[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576406 KG Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccncc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@H]2C=CC=C[C@H]21 ZINC000026576642 KG Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccncc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)CO[C@H]2C=CC=C[C@H]21 ZINC000026576643 KG Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccncc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@H]2C=CC=C[C@@H]21 ZINC000026576644 KG Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccncc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)CO[C@H]2C=CC=C[C@@H]21 ZINC000026576645 KG Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3cccnc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@H]2C=CC=C[C@H]21 ZINC000026576646 KG Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3cccnc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)CO[C@H]2C=CC=C[C@H]21 ZINC000026576647 KG Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3cccnc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@H]2C=CC=C[C@@H]21 ZINC000026576648 KG Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3cccnc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)CO[C@H]2C=CC=C[C@@H]21 ZINC000026576649 KG Annotated Anodyne O=Cc1cccn1-c1ncnc2c1ncn2C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576824 KG Annotated Anodyne Cc1cn(-c2ncnc3c2ncn3C[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1 ZINC000026577098 KG Annotated Anodyne Cc1cn(-c2ncnc3c2ncn3C[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1 ZINC000026577099 KG Annotated Anodyne O[C@@H](CN1CCN(CC(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21 ZINC000026577222 KG Annotated Anodyne O[C@H](CN1CCN(CC(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21 ZINC000026577223 KG Annotated Anodyne CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H]([C@H](C)O)NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O ZINC000026578257 KG Annotated Anodyne COC(=O)CCCCCCC(=O)Nc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1 ZINC000026578503 KG Annotated Anodyne CC(C)c1cccc2c1C(=O)[C@@H](COC(=O)c1c(Cl)ccc(S(=O)(=O)N(C)CCN(C)C)c1Cl)S2(=O)=O ZINC000026578720 KG Annotated Anodyne CC(C)c1cccc2c1C(=O)[C@H](COC(=O)c1c(Cl)ccc(S(=O)(=O)N(C)CCN(C)C)c1Cl)S2(=O)=O ZINC000026578721 KG Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 ZINC000026579221 KG Annotated Anodyne CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc12)NC[C@@H](N)CS ZINC000026580124 KG Annotated Mild COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1cccc(Cl)c1 ZINC000026580329 KG Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(C#N)cc5)no4)CC3)c(F)c2)C(=O)O1 ZINC000026638699 KG Annotated Mild O=C1O/C(=C\Cn2cc(Br)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000026641277 KG Annotated Anodyne O=C1O/C(=C\Cn2cc(I)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000026641387 KG Annotated Anodyne CN(C)CCCNc1cc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC3)cc1S(=O)(=O)N1CCOCC1 ZINC000026645649 KG Annotated Mild CC(=O)Oc1cc(O)c2c(=O)cc(OC(C)=O)c3c4c(OC(C)=O)cc(=O)c5c(O)cc(OC(C)=O)c(c1c23)c54 ZINC000026647652 KG Annotated Bother COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000026648273 KG Annotated Anodyne COc1ccc(-c2cc(CN3CCN(c4ccc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)CC3)on2)cc1OC ZINC000026649927 KG Annotated Anodyne COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@@]2(CCCN(Cc3n[nH]c(=O)[nH]3)[C@@H]2c2ccccc2)C1 ZINC000026655539 KG Annotated Anodyne COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@]2(CCCN(Cc3n[nH]c(=O)[nH]3)[C@@H]2c2ccccc2)C1 ZINC000026655544 KG Annotated Anodyne COc1cc([C@@H]2c3cc(OC(C)=O)c(OC(C)=O)cc3[C@H](OC(C)=O)[C@H]3COC(=O)[C@H]23)cc(OC)c1OC ZINC000026665227 KG Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(C)=O ZINC000026669376 KG Annotated Anodyne CCC(=C/[C@H](C)CCOC(=O)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C ZINC000026672310 KG Annotated Anodyne CCC(=C/[C@H](C)CCOC(=O)CNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C ZINC000026672314 KG Annotated Anodyne COc1cc([C@@H]2c3cc(OC(C)=O)c(OC(C)=O)cc3[C@@H](OC(C)=O)[C@H]3COC(=O)[C@H]23)cc(OC)c1OC ZINC000026674362 KG Annotated Anodyne Cc1cn([C@H]2C=C[C@H](CO[P@@]3(=O)OCc4cc(CCC(=O)OC(C)(C)C)ccc4O3)O2)c(=O)[nH]c1=O ZINC000026729628 KG Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)OCc4cc(CCC(=O)OC(C)(C)C)ccc4O3)O2)c(=O)[nH]c1=O ZINC000026729633 KG Annotated Anodyne Cc1cn([C@@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cc(CCC(=O)OC(C)(C)C)ccc4O3)O2)c(=O)[nH]c1=O ZINC000026729638 KG Annotated Anodyne NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(I)cc3)c(Cl)c2)c1N ZINC000026731842 KG Annotated Anodyne O=C(O)C[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1ccc2c(c1)OCO2 ZINC000026734282 KG Annotated Anodyne O=C(O)C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1ccc2c(c1)OCO2 ZINC000026734286 KG Annotated Anodyne O=C(O)C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1ccc2c(c1)OCO2 ZINC000026734291 KG Annotated Anodyne O=C(O)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1ccc2c(c1)OCO2 ZINC000026734296 KG Annotated Anodyne Cc1cn([C@H]2C=C[C@H](CO[P@@]3(=O)OCc4cccc(CCC(=O)OC(C)(C)C)c4O3)O2)c(=O)[nH]c1=O ZINC000026734579 KG Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)OCc4cccc(CCC(=O)OC(C)(C)C)c4O3)O2)c(=O)[nH]c1=O ZINC000026734583 KG Annotated Anodyne Cc1cn([C@@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cccc(CCC(=O)OC(C)(C)C)c4O3)O2)c(=O)[nH]c1=O ZINC000026734588 KG Annotated Anodyne CC(=O)N[C@H](CS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000026741927 KG Annotated Anodyne CN(C)c1ncnc2c1ncn2CCCCCOC(=O)CCCCCn1cnc2c(N(C)C)ncnc21 ZINC000026743326 KG Annotated Anodyne COc1cc([C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)cc(OC)c1OC ZINC000026744632 KG Annotated Clean C#C[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](c2cc(OC)c(OC)c(OC)c2)C1)C(=O)c1ccccc1C3=O ZINC000026749817 KG Annotated Mild CCCNC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000026751846 KG Annotated Mild CCCC[C@@H](C)/C=C(C)/C=C(\C)CC(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2C(=O)CCC2=O)[C@@H]2O[C@@H]2C1=O ZINC000026752095 KG Annotated Mild COC(=O)[C@]1(C)Nc2c(OC(=O)N3CCN(C)CC3)cc3c(c2C1=O)C[C@H](Br)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000026752939 KG Annotated Reactive COC(=O)[C@]1(C)Nc2c(OP(=O)(O)O)cc3c(c2C1=O)C[C@H](Br)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000026752943 KG Annotated Reactive C/C(=C\c1csc(C)n1)[C@H](O)C[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O ZINC000026818360 KG Annotated Anodyne CO[C@@H](C[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]1O)[C@@H](C)Cc1csc(C)n1 ZINC000026818851 KG Annotated Anodyne CO[C@H](C[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]1O)[C@@H](C)Cc1csc(C)n1 ZINC000026818856 KG Annotated Anodyne CO[C@@H](C[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]1O)[C@H](C)Cc1csc(C)n1 ZINC000026818861 KG Annotated Anodyne CO[C@H](C[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]1O)[C@H](C)Cc1csc(C)n1 ZINC000026818866 KG Annotated Anodyne C/C(=C\c1csc(C)n1)[C@@H](O)C[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O ZINC000026820654 KG Annotated Anodyne C/C(=C\c1csc(C)n1)[C@@H]1C[C@H](O)[C@H](O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 ZINC000026821055 KG Annotated Anodyne C/C(=C\c1csc(C)n1)[C@@H]1C[C@H](O)[C@H](O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000026821060 KG Annotated Anodyne COc1c2c(c3c(c1Br)c(=O)oc(=O)c1c(Br)c(OC)c4c(c13)OCO4)OCO2 ZINC000026823707 KG Annotated Bother C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H](O)[C@H](O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 ZINC000026824586 KG Annotated Anodyne C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H](O)[C@H](O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000026824591 KG Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@@H](C)CCC(=O)O)c1OC(=O)OC ZINC000026824928 KG Annotated Anodyne COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)[C@H](C)CCC(=O)O)c1OC(=O)OC ZINC000026824933 KG Annotated Anodyne CCN(CC)C[C@H]1CO[C@H]2c3nc4c5ccccc5n(C)c4nc3N(C)C(=O)N2[C@@H](CN(CC)CC)O1 ZINC000026825387 KG Annotated Anodyne C/C(=C\c1csc(C)n1)[C@@H]1C[C@H](O)[C@@](C)(O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 ZINC000026828660 KG Annotated Anodyne C/C(=C\c1csc(C)n1)[C@@H]1C[C@H](O)[C@@](C)(O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000026828665 KG Annotated Anodyne C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H](O)[C@@H](O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 ZINC000026834018 KG Annotated Anodyne C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H](O)[C@@H](O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000026834022 KG Annotated Anodyne C/C(=C\c1csc(C)n1)[C@@H]1C[C@H](O)[C@@H](O)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000026834026 KG Annotated Anodyne CSc1ccc(/C=C/C(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)cc1 ZINC000026836066 KG Annotated Anodyne CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc5c(c4)OCO5)CC3)c(F)c2)C(=O)O1 ZINC000026836994 KG Annotated Anodyne CCOC(=O)N[C@@H](N)c1ccc(C(=O)N(C)CC(=O)c2ccc(OCC(=O)OC(C)C)c(OCC(=O)OC(C)C)c2)cc1 ZINC000026838842 KG Annotated Anodyne CCOC(=O)N[C@H](N)c1ccc(C(=O)N(C)CC(=O)c2ccc(OCC(=O)OC(C)C)c(OCC(=O)OC(C)C)c2)cc1 ZINC000026838846 KG Annotated Anodyne CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCN=C(N)N)cc3)c3ccc([N+](=O)[O-])cc3nc2c1 ZINC000026840647 KG Annotated Mild CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCN=C(N)N)cc3)c3ccc([N+](=O)[O-])cc3nc2c1 ZINC000026841090 KG Annotated Mild NCCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1 ZINC000026841965 KG Annotated Clean C[C@@H](N)C(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1 ZINC000026847009 KG Annotated Clean C[C@H](N)C(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1 ZINC000026847016 KG Annotated Clean COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(NCON3C(=O)CNC3=O)ccc12 ZINC000026850009 KG Annotated Clean COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)CCc3ccc(cc3)Oc3cccc(c3)CCC(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000026935073 KG Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)CCc3ccc(cc3)Oc3cccc(c3)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000026935078 KG Annotated Anodyne CCSCC[C@@H](N)[C@H](O)C(=O)Nc1ccc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000026936178 KG Annotated Anodyne CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000026936812 KG Annotated Anodyne CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000026936822 KG Annotated Anodyne CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000026937384 KG Annotated Anodyne CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000026937390 KG Annotated Anodyne CCCC[C@@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000026937396 KG Annotated Anodyne CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000026937402 KG Annotated Anodyne CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(CCc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)O)N2 ZINC000026943227 KG Annotated Anodyne COc1c(O)cc2cc1Oc1ccc(cc1Cl)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C#N)C(=O)N[C@H]2C(=O)OC(C)(C)C ZINC000026948552 KG Annotated Mild CCC[C@@H]1OC(=O)CCCCCCCCCCCCCC/C=C/C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC1=O ZINC000026951392 KG Annotated Anodyne CCC[C@H]1OC(=O)CCCCCCCCCCCCCC/C=C/C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC1=O ZINC000026951402 KG Annotated Anodyne Cc1ccc2[nH]c(CN(C)C(=O)c3ccc4c(c3)CN(Cc3ccccc3)C(=O)[C@H](CC(=O)O)N4)nc2n1 ZINC000026956846 KG Annotated Anodyne C[N+]1(CCC(=O)Nc2ccc(NC(=O)CC[N+]3(C)CCCC[C@@H]3CO)c3c2C(=O)c2ccccc2C3=O)CCCC[C@@H]1CO ZINC000026971798 KG Annotated Clean NCCN(CCN)CCNCc1ccc(Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1 ZINC000026971823 KG Annotated Anodyne C=CC[C@@H]1/C=C(\C)C[C@H](C)C(=O)OCC(C)(C)C(=O)C(=O)N2CCCC[C@H]2C(=O)OCCCOC1=O ZINC000026981933 KG Annotated Mild O=C(NCC(F)(F)F)[C@@H]1CN(CC2=C[C@@H]3C=CS[C@@H]3S2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O ZINC000026986787 KG Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(CC2=C[C@@H]3C=CS[C@@H]3S2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O ZINC000026989733 KG Annotated Anodyne CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000267326300 KG Annotated Mild O=C(NCC(F)(F)F)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O ZINC000027073372 KG Annotated Anodyne CS(=O)(=O)Oc1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OS(C)(=O)=O)cc2)cc1 ZINC000027079562 KG Annotated Mild O=[N+]([O-])c1ccc(NN=C(c2ccc(OP(=O)(O)O)cc2)c2ccc(OP(=O)(O)O)cc2)c([N+](=O)[O-])c1 ZINC000027081002 KG Annotated Mild CC(=O)Nc1cc(C(=O)Nc2cc(C(=O)N3C[C@H](CCl)c4c3cc(N)c3ccccc43)nn2C)nn1C ZINC000027083906 KG Annotated Reactive O=S1(=O)[C@H](Cc2ccccc2)[C@H](OCc2cncs2)[C@H](O)[C@@H](O)[C@@H](OCc2cncs2)[C@H]1Cc1ccccc1 ZINC000027085421 KG Annotated Anodyne CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O ZINC000027086578 KG Annotated Anodyne C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](O)[C@@H]2[C@H]1OC(=O)c1cccnc1 ZINC000027090060 KG Annotated Mild CC(=O)O[C@@H](C=C(C(C)=O)C(C)=O)[C@H](OC(=O)c1ccccc1)[C@H](COC(=O)c1ccccc1)OC(C)=O ZINC000027090960 KG Annotated Mild CC(=O)O[C@@H](C=C(C(C)=O)C(C)=O)[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(C)=O ZINC000027090965 KG Annotated Mild CC(=O)O[C@@H](C=C(C(C)=O)C(C)=O)[C@@H](OC(=O)c1ccccc1)[C@H](COC(=O)c1ccccc1)OC(C)=O ZINC000027090971 KG Annotated Mild CC(=O)O[C@@H](C=C(C(C)=O)C(C)=O)[C@@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(C)=O ZINC000027090978 KG Annotated Mild O=C(NCc1ccccc1Br)OCc1cn(-c2cc3nc(C(=O)O)c(O)nc3cc2[N+](=O)[O-])cn1 ZINC000027093464 KG Annotated Bother CCOC(=O)[C@@H]1C[C@@H](Oc2c(F)c(Oc3cccc(C(=O)N(C)C)c3)nc(Oc3cc(C(=N)N)ccc3O)c2F)CN1 ZINC000027103989 KG Annotated Anodyne O=C(NCc1cccc(Br)c1)OCc1cn(-c2cc3nc(C(=O)O)c(O)nc3cc2[N+](=O)[O-])cn1 ZINC000027104237 KG Annotated Bother O=C(NCc1ccc(Br)cc1)OCc1cn(-c2cc3nc(C(=O)O)c(O)nc3cc2[N+](=O)[O-])cn1 ZINC000027104988 KG Annotated Bother CCOC(=O)[C@@H]1C[C@@H](Oc2c(F)c(Oc3cccc(C4=NCCN4C)c3)nc(Oc3cc(C(=N)N)ccc3O)c2F)CN1 ZINC000027106256 KG Annotated Anodyne C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@]3(CO)[C@@H](OC(=O)c4ccccc4)[C@@H](O)[C@@H](OC(C)=O)C(C)(C)[C@H]3C[C@@H](OC(C)=O)[C@@]2(O)C1=O ZINC000027109238 KG Annotated Mild C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@]3(CO)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C1=O)C(C)(C)[C@H](OC(C)=O)[C@H](O)[C@@H]3OC(=O)c1ccccc1 ZINC000027109241 KG Annotated Mild C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(CO)[C@@H](OC(=O)c4ccccc4)[C@@H](O)[C@@H](OC(C)=O)C(C)(C)[C@H]3C[C@@H](OC(C)=O)[C@@]2(O)C1=O ZINC000027109244 KG Annotated Mild C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]3(CO)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C1=O)C(C)(C)[C@H](OC(C)=O)[C@H](O)[C@@H]3OC(=O)c1ccccc1 ZINC000027109246 KG Annotated Mild in-vitro biogenic C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1c[n+](CP(=O)(O)O)cn1)c1ccc(F)cc1F ZINC000027185838 KG Annotated Mild C[C@@H](O)CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N ZINC000027197078 KG Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCC2CCCCC2)SC1(C)C ZINC000027207681 KG Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC2CCCCC2)SC1(C)C ZINC000027207684 KG Annotated Anodyne CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CC[C@H](C(=O)c3csc(CN4CCN(c5ccccc5)CC4)n3)[C@@H]21 ZINC000027300016 KG Annotated Anodyne C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000027311618 KG Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@H](O)[C@@H](c1ccccc1)N(C)C ZINC000027312492 KG Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C ZINC000027312497 KG Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@@H](O)[C@@H](c1ccccc1)N(C)C ZINC000027312500 KG Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)[C@@H](O)[C@H](c1ccccc1)N(C)C ZINC000027312504 KG Annotated Anodyne CN([C@@H](CNC(=O)C1=NO[C@@H](CCCCNc2ccccn2)C1)C(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000027313158 KG Annotated Anodyne CN([C@@H](CNC(=O)C1=NO[C@H](CCCCNc2ccccn2)C1)C(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000027313166 KG Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccn(-c3ccccc3)c2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O ZINC000027315604 KG Annotated Anodyne C[C@H]1N(C(=O)c2ccc(OCC(F)(F)F)cc2)CC(=O)O[C@@]1(Cn1cncn1)c1ccc(F)cc1F ZINC000027316044 KG Annotated Anodyne CC(C)[C@H](NC(=O)Cc1c[nH]cn1)C(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C ZINC000027324487 KG Annotated Anodyne CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)[C@@H]1CCCNC1)C2 ZINC000027324521 KG Annotated Anodyne CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)[C@H]1CCCNC1)C2 ZINC000027324526 KG Annotated Anodyne COC(=O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(C(=O)OC)cc3)S2(=O)=O)cc1 ZINC000027406578 KG Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(OCC[C@@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 ZINC000027418866 KG Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(OCC[C@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 ZINC000027418872 KG Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(OC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1 ZINC000027418887 KG Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(O[C@@H]3CCCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 ZINC000027422975 KG Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(O[C@H]3CCCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 ZINC000027422980 KG Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(OCC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1 ZINC000027427792 KG Annotated Anodyne C=CCO[C@@H]1[C@H](OC(C)=O)[C@H](Oc2ccc(I)cc2)O[C@@H](COS(=O)(=O)c2ccc(Cl)cc2)[C@H]1O ZINC000027431323 KG Annotated Mild CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCC(OC(N)=O)CC4)nc3c2)n1 ZINC000027546492 KG Annotated Anodyne COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4c([nH]3)C(=O)C=C3N(C(=O)OC(C)(C)C)C[C@@H]5C[C@@]345)C[C@@H]3C[C@@]123 ZINC000027551280 KG Annotated Mild CCCCC(=O)OCC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000027552265 KG Annotated Clean CCCCC(=O)OCC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000027552268 KG Annotated Clean CCCCC(=O)OCC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000027552271 KG Annotated Clean CCCCC(=O)OCC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000027552273 KG Annotated Clean COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4c([nH]3)C(=O)C=C3N(C(=O)OC(C)(C)C)C[C@H]5C[C@]345)C[C@H]3C[C@]123 ZINC000027552423 KG Annotated Mild CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCC[C@@H](OC(N)=O)C4)nc3c2)n1 ZINC000027552563 KG Annotated Anodyne CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCC[C@H](OC(N)=O)C4)nc3c2)n1 ZINC000027552565 KG Annotated Anodyne COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4c([nH]3)C(=O)C=C3N(C(=O)OC(C)(C)C)C[C@@H]5C[C@@]345)C[C@H]3C[C@]123 ZINC000027552612 KG Annotated Mild COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4c([nH]3)C(=O)C=C3N(C(=O)OC(C)(C)C)C[C@H]5C[C@]345)C[C@@H]3C[C@@]123 ZINC000027552638 KG Annotated Mild CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCOCCOCc1ccc(O)c(C(N)=O)c1 ZINC000027563068 KG Annotated Mild CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCOCCOCCOCc1ccc(O)c(C(N)=O)c1 ZINC000027563891 KG Annotated Mild S=C(NCCCN1CCOCC1)N/N=C/c1c2ccccc2c(/C=N/NC(=S)NCCCN2CCOCC2)c2ccccc12 ZINC000027564253 KG Annotated Mild CC(C)c1nnn(CC(I)=C(I)I)n1 ZINC000027635749 KG Annotated Anodyne CCCc1nnn(CC(I)=C(I)I)n1 ZINC000027635762 KG Annotated Anodyne O=[N+]([O-])c1cn(CC(I)=C(I)I)cn1 ZINC000027635915 KG Annotated Bother CO[C@]12CCCC[C@@]1(OC)O[C@@H]1[C@H](O2)[C@@H](OCc2ccccc2)[C@H](OCC(=O)O)O[C@@H]1COCC(C)C ZINC000027637069 KG Annotated Anodyne CO[C@]12CCCC[C@@]1(OC)O[C@H]1[C@H](O2)[C@@H](OCc2ccccc2)[C@H](OCC(=O)O)O[C@@H]1COCC(C)C ZINC000027637075 KG Annotated Anodyne CO[C@]12CCCC[C@@]1(OC)O[C@H]1[C@H](COCC(C)C)O[C@@H](OCC(=O)O)[C@H](OCc3ccccc3)[C@H]1O2 ZINC000027637080 KG Annotated Anodyne CO[C@]12CCCC[C@@]1(OC)O[C@@H]1[C@H](COCC(C)C)O[C@@H](OCC(=O)O)[C@H](OCc3ccccc3)[C@H]1O2 ZINC000027637085 KG Annotated Anodyne CC(C)c1nnnn1CC(I)=C(I)I ZINC000027638127 KG Annotated Anodyne O=C(O)C[C@H](NC(=O)CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cnc2ccccc2c1 ZINC000027641598 KG Annotated Anodyne O=[N+]([O-])c1nccn1CC(I)=C(I)I ZINC000027642474 KG Annotated Bother CCO/C(O)=C1\C(COCCNC2=NS(=O)N=C2OC)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000027643096 KG Annotated Anodyne CCO/C(O)=C1\C(COCCNC2=NS(=O)N=C2OC)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000027643102 KG Annotated Anodyne CCCc1nnnn1CC(I)=C(I)I ZINC000027643262 KG Annotated Anodyne IC(I)=C(I)Cn1nnc(C2CC2)n1 ZINC000027644913 KG Annotated Anodyne CC(C)(C)c1nnn(CC(I)=C(I)I)n1 ZINC000027645390 KG Annotated Anodyne CCO/C(O)=C1\C(COCCN(C)/C(=N/C)NC#N)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000027646304 KG Annotated Mild CCO/C(O)=C1\C(COCCN(C)/C(=N/C)NC#N)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000027646310 KG Annotated Mild CC(=O)O[C@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)C(C)(C)C ZINC000027648002 KG Annotated Anodyne CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)C(C)(C)C ZINC000027648006 KG Annotated Anodyne COc1cc2c3c(n(CCCOC(=O)C(F)(F)F)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000027650367 KG Annotated Clean CCO/C(O)=C1\C(COCCNc2n[nH]c(=O)[nH]2)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000027652423 KG Annotated Anodyne CCO/C(O)=C1\C(COCCNc2n[nH]c(=O)[nH]2)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000027652427 KG Annotated Anodyne IC(I)=C(I)Cn1nnnc1C1CC1 ZINC000027652812 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O[C@@H]4CCCCO4)[C@@H](OC(=O)CCl)[C@](C)([C@@]2(COC(=O)CCl)CC1)[C@@]31CO1 ZINC000027653410 KG Annotated Reactive CC1=C[C@H]2O[C@@H]3[C@H](O[C@H]4CCCCO4)[C@@H](OC(=O)CCl)[C@](C)([C@@]2(COC(=O)CCl)CC1)[C@@]31CO1 ZINC000027653414 KG Annotated Reactive COc1ccc(CN(C)c2nc(OCCCO)nc3c(N(C)Cc4ccc(OC)cc4)nc(OCCCO)nc23)cc1 ZINC000027654947 KG Annotated Anodyne COc1ccc(CN(C)c2nc(NC[C@@H](C)O)nc3c(N(C)Cc4ccc(OC)cc4)nc(NC[C@@H](C)O)nc23)cc1 ZINC000027656038 KG Annotated Anodyne COc1ccc(CN(C)c2nc(NC[C@@H](C)O)nc3c(N(C)Cc4ccc(OC)cc4)nc(NC[C@H](C)O)nc23)cc1 ZINC000027656040 KG Annotated Anodyne COc1ccc(CN(C)c2nc(NC[C@@H](C)O)nc3c(N(C)Cc4ccc(OC)c(OC)c4)nc(NC[C@@H](C)O)nc23)cc1OC ZINC000027656244 KG Annotated Anodyne COc1ccc(CN(C)c2nc(NC[C@@H](C)O)nc3c(N(C)Cc4ccc(OC)c(OC)c4)nc(NC[C@H](C)O)nc23)cc1OC ZINC000027656245 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)OCC2=CCC(C)(C)CC2=O)[C@@H](O)[C@@H](C)O1 ZINC000027657246 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)OCC2=CCC(C)(C)CC2=O)[C@@H](O)[C@@H](C)O1 ZINC000027657248 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)OCC2=CCC(C)(C)CC2=O)[C@@H](O)[C@@H](C)O1 ZINC000027657250 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCC2=CCC(C)(C)CC2=O)[C@@H](O)[C@@H](C)O1 ZINC000027657252 KG Annotated Mild CN1C(=O)[C@]23C[C@@H]4CC(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 ZINC000027713591 KG Annotated Anodyne CN1C(=O)[C@]23C[C@H]4CC(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 ZINC000027713596 KG Annotated Anodyne CC(=O)O[C@H]1/C=C\[C@@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@@H](O)C(CI)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000027721387 KG Annotated Reactive CC(=O)O[C@H]1/C=C\[C@@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@@H](O)C(CBr)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000027722043 KG Annotated Reactive C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc([C@@H]4CCCO4)n3)c(F)c2)CC1 ZINC000027728408 KG Annotated Anodyne C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc([C@H]4CCCO4)n3)c(F)c2)CC1 ZINC000027728417 KG Annotated Anodyne CC(=O)O[C@H]1/C=C\[C@@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@@H](O)C(CN=[N+]=[N-])=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000027730564 KG Annotated Clean CCN(CC)CCC(=O)Nc1ccc(NC(=O)CCN(CC)CC)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000027731769 KG Annotated Clean COC(=O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21 ZINC000027738940 KG Annotated Anodyne C[C@@H](NC(=O)CCN1CCOCC1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027739678 KG Annotated Anodyne C[C@H]1C(CN(c2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000027740101 KG Annotated Anodyne C[C@H]1C(CN(c2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000027741149 KG Annotated Anodyne COC(=O)c1c(C)[nH]c2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@H](CBr)CN3C(=O)/C=C/c1ccc(OC)nn1 ZINC000027742914 KG Annotated Reactive COC(=O)c1c(C)[nH]c2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@H](CBr)CN3C(=O)/C=C/c1cnc(OC)nc1 ZINC000027745835 KG Annotated Reactive COc1c(C)c2c(c(O)c1CCO[P@@](=O)(O)C[P@@](=O)(O)OCCc1c(O)c3c(c(C)c1OC)COC3=O)C(=O)OC2 ZINC000027753285 KG Annotated Anodyne COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N(C)CCN(C)C)c1Cl)C2=O ZINC000027763565 KG Annotated Anodyne CCOC(=O)c1ccc(N2C(=O)/C(=C/c3cccs3)N=C2S[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000027865719 KG Annotated Anodyne CCOC(=O)c1ccc(N2C(=O)/C(=C/c3cccs3)N=C2S[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000027865726 KG Annotated Anodyne CCOC(=O)c1ccc(N2C(=O)/C(=C/c3cccs3)N=C2S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000027865732 KG Annotated Anodyne CCOC(=O)c1ccc(N2C(=O)/C(=C/c3cccs3)N=C2S[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000027865739 KG Annotated Anodyne COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2S[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000027865747 KG Annotated Anodyne COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2S[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000027865755 KG Annotated Anodyne COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000027865759 KG Annotated Anodyne COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2S[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000027865769 KG Annotated Anodyne COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N3CCN(C)CC3)c1Cl)C2=O ZINC000027867057 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000027867427 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000027867434 KG Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1OC[C@@]23[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@H]2CC(=O)[C@@H](c4ccoc4)[C@@]2(C)CC(=O)[C@H]13 ZINC000276935285 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1OC[C@@]23[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@H]2CC(=O)[C@@H](c4ccoc4)[C@@]2(C)CC(=O)[C@H]13 ZINC000276935296 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H]1OC[C@@]23[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@H]2CC(=O)[C@@H](c4ccoc4)[C@@]2(C)CC(=O)[C@H]13 ZINC000276935301 KG Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1OC[C@@]23[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@H]2CC(=O)[C@@H](c4ccoc4)[C@@]2(C)CC(=O)[C@H]13 ZINC000276935310 KG Annotated Anodyne CC1(C)OC[C@H]([C@H](OC(=O)/C=C/C(F)(F)F)[C@@H](OC(=O)/C=C/C(F)(F)F)[C@H]2COC(C)(C)O2)O1 ZINC000028004068 KG Annotated Anodyne COc1ccc2c(c1)-c1nc3cc(OC)c(OC)c4c3c(c1CC2)CCN4C(=O)CN1CCN(C)CC1 ZINC000028008837 KG Annotated Anodyne COc1ccc2c(c1)CCc1c-2nc2cc(OC)c(OC)c3c2c1CCN3C(=O)CN1CCN(C)CC1 ZINC000028009444 KG Annotated Anodyne COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(C)=O)c(C=O)c2OC(C)=O)c(C)c1OC(C)=O ZINC000028018513 KG Annotated Anodyne CN1c2cccnc2N(C)c2nc(CNCCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3ncccc3N4C)ccc21 ZINC000028021153 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3ncccc3N4C)ccc21 ZINC000028021159 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028087927 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028087935 KG Annotated Clean C=C1[C@H](OC(C)=O)C[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@H]2[C@H]1OC(C)=O ZINC000028089094 KG Annotated Mild C=C1[C@H](OC(C)=O)C[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000028089099 KG Annotated Mild COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1cnccn1 ZINC000028091941 KG Annotated Mild COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(OC)c(OCCCN(C)C)c1)C3=CC2=O ZINC000028093350 KG Annotated Mild CN1c2cccnc2N(C)c2nc(CNCCCNCCCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028095228 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCNCCCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028095236 KG Annotated Clean CN(CCCNCC1=N[C@@H]2[C@@H](C=C1)N(C)c1cccnc1N2C)CCCNCc1ccc2c(n1)N(C)c1ncccc1N2C ZINC000028095243 KG Annotated Clean CN(CCCNCC1=N[C@H]2[C@@H](C=C1)N(C)c1cccnc1N2C)CCCNCc1ccc2c(n1)N(C)c1ncccc1N2C ZINC000028095248 KG Annotated Clean CN1c2ccc(CNCCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000028096457 KG Annotated Clean CN1c2ccc(CNCCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000028096462 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCOCCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028097248 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCOCCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028097255 KG Annotated Clean CN(CCCNCC1=N[C@@H]2[C@@H](C=C1)N(C)c1ncccc1N2C)CCCNCc1ccc2c(n1)N(C)c1cccnc1N2C ZINC000028098118 KG Annotated Clean CN(CCCNCC1=N[C@H]2[C@@H](C=C1)N(C)c1ncccc1N2C)CCCNCc1ccc2c(n1)N(C)c1cccnc1N2C ZINC000028098125 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCNCCCCNCCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028103626 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCNCCCCNCCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028103633 KG Annotated Clean COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccnc3ccccc13)N(C)[C@@H]2c1ccnc2ccccc12 ZINC000028106680 KG Annotated Anodyne CN1c2cccnc2N(C)c2nc(CNCCCNCCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028109631 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCNCCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028109637 KG Annotated Clean COC(=O)[C@@]12C[C@@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(O)c1C)C2 ZINC000028109662 KG Annotated Anodyne COC(=O)[C@]12C[C@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(O)c1C)C2 ZINC000028109668 KG Annotated Anodyne COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)CCCCCC(=O)O ZINC000028110699 KG Annotated Anodyne CCCn1c(=O)n(CC)c(=O)n(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O ZINC000028111828 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028114698 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028114707 KG Annotated Clean CCCn1c(=O)n(CC)c(=O)n(-c2ccc(N3CCN(c4ccc(OC[C@@H]5OC[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O ZINC000028115529 KG Annotated Clean CCCn1c(=O)n(CC)c(=O)n(-c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O ZINC000028115662 KG Annotated Clean O=C(CN(/N=C/c1cccc(Cl)c1)C(=O)c1ccncc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000028129554 KG Annotated Reactive CCN(CC)C(=O)c1c2nc3c(C(=O)N(CC)CC)cc(OC[C@@H]4CO4)c(C)c3oc-2c(C)c(=O)c1N ZINC000028226623 KG Annotated Bother CCN(CC)C(=O)c1c2nc3c(C(=O)N(CC)CC)cc(OC[C@H]4CO4)c(C)c3oc-2c(C)c(=O)c1N ZINC000028226626 KG Annotated Bother O=C(Cn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21)NNC(=O)Nc1ccc2c(c1)OCO2 ZINC000028230397 KG Annotated Reactive COC(=O)[C@]1(C)Nc2c(OC(=O)N(C)C)cc3c(c2C1=O)[C@H](CBr)CN3C(=O)COc1ccc(OC)cc1 ZINC000028231032 KG Annotated Reactive Cc1cc(C(=O)Nc2ccc(N3CCNCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1 ZINC000028235698 KG Annotated Anodyne CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O ZINC000028240437 KG Annotated Anodyne in-vitro Cc1ccc2c(c1Cl)CN(S(=O)(=O)NS(=O)(=O)N1CCc3ccc(C)c(Cl)c3C1)CC2 ZINC000028245492 KG Annotated Anodyne Cc1ncn(Cc2ccc(C#N)cc2)c1CN1CC(=O)N(c2cccc(Cl)c2)C[C@@H]1CCS(C)(=O)=O ZINC000028249338 KG Annotated Mild Cc1ncn(Cc2ccc(C#N)cc2)c1CN1CC(=O)N(c2cccc(Cl)c2)C[C@H]1CCS(C)(=O)=O ZINC000028249345 KG Annotated Mild CCOC(=O)c1c[nH]c2ccc([C@@]3(CCC(=O)CCc4ccc(OC)c(OC)c4)CCC(=O)NC3=O)cc2c1=O ZINC000028256473 KG Annotated Anodyne CCOC(=O)c1c[nH]c2ccc([C@]3(CCC(=O)CCc4ccc(OC)c(OC)c4)CCC(=O)NC3=O)cc2c1=O ZINC000028256480 KG Annotated Anodyne Cn1cc([C@@H](/C(O)=N/S(=O)(=O)c2ccccc2C(=O)O)c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21 ZINC000028257491 KG Annotated Mild Cn1cc([C@H](/C(O)=N/S(=O)(=O)c2ccccc2C(=O)O)c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21 ZINC000028257497 KG Annotated Mild CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@@H](NC(=O)c1cccnc1)C(C)C)C(=O)c1nnc(C(C)(C)C)o1 ZINC000028262833 KG Annotated Anodyne COC(=O)CN1CCOCCOCCOCCOc2cc(-c3cc4ccc(C(=O)OC)cc4[nH]3)ccc21 ZINC000028330649 KG Annotated Anodyne CCOC(=O)c1sc(Nc2nc(N3CCN(C)CC3)c3c(n2)N(Cc2cc(OC)c(OC)c(OC)c2)CCO3)nc1C ZINC000028337718 KG Annotated Anodyne CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000028342365 KG Annotated Bother CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN1CCN(CC(=O)N2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1 ZINC000028342448 KG Annotated Anodyne O=C(CN1CCOCC1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1 ZINC000028353331 KG Annotated Anodyne O=C(CN1CCOCC1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 ZINC000028353337 KG Annotated Anodyne COC1=CC(=O)[C@@]2(C)[C@](O)(CC[C@@]3(C)Oc4cc(-c5cc(OC)c(OC)c(OC)c5)oc(=O)c4C[C@@]23O)C1(C)C ZINC000028358522 KG Annotated Mild Cn1cncc1CN1C[C@@H](N(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028358745 KG Annotated Mild Cn1cncc1CN1C[C@H](N(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028358751 KG Annotated Mild NC(=O)NNC(=O)c1nnc2c3c(-c4ccccc4)c(-c4ccccc4)nnc3nn2c1-c1ccccc1 ZINC000028359826 KG Annotated Reactive CC1(C)OC[C@@H](COc2nc(N3CCCCC3)c3nc(OC[C@@H]4COC(C)(C)O4)nc(N4CCCCC4)c3n2)O1 ZINC000028361590 KG Annotated Anodyne CC1(C)OC[C@H](COc2nc(N3CCCCC3)c3nc(OC[C@H]4COC(C)(C)O4)nc(N4CCCCC4)c3n2)O1 ZINC000028361614 KG Annotated Anodyne Cc1cn(S(=O)(=O)N2CCn3c4c(cccc4c4c5c(c6c7ccccc7[nH]c6c43)C(=O)NC5=O)C2)cn1 ZINC000028366101 KG Annotated Bother CN(C)Cc1nccn1-c1ccc(C(=O)N[C@@H](CC(=O)Nc2ccc(Br)cn2)C(=O)N2CCCCC2)cc1 ZINC000028366253 KG Annotated Anodyne COc1ccc(N(C(=O)Nc2cc(Cl)nnc2SCC(N)=O)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028367140 KG Annotated Anodyne COc1ccc(N(C(=O)Nc2cc(Cl)nnc2SCC(N)=O)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028367147 KG Annotated Anodyne COc1ncnc(NS(=O)(=O)c2ccc(Nc3c4ccc(Cl)cc4nc4nc(N)nc(N)c34)cc2)c1OC ZINC000028368029 KG Annotated Bother CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3cccc(O)c3)c3cccc(O)c3)CC2)cc1 ZINC000028370238 KG Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccc(OCC(N)=O)cc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028372648 KG Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccc(OCC(N)=O)cc3c(=O)n2N2CCN(C)CC2)c(OC)c1 ZINC000028372655 KG Annotated Anodyne CN(C)Cc1nccn1-c1ccc(C(=O)N[C@H](CC(=O)Nc2ccc(Br)cn2)C(=O)N2CCCCC2)cc1 ZINC000028373617 KG Annotated Anodyne O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=NC[C@@H](O)CC3)c2)CC1)c1cnc2ccccc2c1 ZINC000028374172 KG Annotated Anodyne O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=NC[C@H](O)CC3)c2)CC1)c1cnc2ccccc2c1 ZINC000028374180 KG Annotated Anodyne O=C(O)C[C@@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=NC[C@@H](O)CC3)c2)CC1)c1cnc2ccccc2c1 ZINC000028374188 KG Annotated Anodyne O=C(O)C[C@@H](NC(=O)C1CCN(C(=O)c2cccc(NC3=NC[C@H](O)CC3)c2)CC1)c1cnc2ccccc2c1 ZINC000028374194 KG Annotated Anodyne O=C(O)C[C@@H](NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1 ZINC000028378354 KG Annotated Anodyne O=C(O)C[C@H](NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1 ZINC000028378362 KG Annotated Anodyne O=C(CCN1CCCC[C@H]1CO)Nc1ccc2c(=O)c3cc(NC(=O)CCN4CCCC[C@@H]4CO)ccc3[nH]c2c1 ZINC000028384901 KG Annotated Bother O=C(CCN1CCCC[C@@H]1CO)Nc1ccc2c(=O)c3cc(NC(=O)CCN4CCCC[C@@H]4CO)ccc3[nH]c2c1 ZINC000028384907 KG Annotated Bother CN(C)CCCOc1ccc([C@@H](NC(=O)c2ccc(-c3cccc(NC(=O)c4ccc5[nH]c(=O)c(=O)[nH]c5c4)c3)o2)C(N)=O)cc1 ZINC000028386457 KG Annotated Anodyne CN(C)CCCOc1ccc([C@H](NC(=O)c2ccc(-c3cccc(NC(=O)c4ccc5[nH]c(=O)c(=O)[nH]c5c4)c3)o2)C(N)=O)cc1 ZINC000028386463 KG Annotated Anodyne CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccc(O)cc3)c3ccc(O)cc3)CC2)cc1 ZINC000028391512 KG Annotated Anodyne CS(=O)(=O)c1ccc(CN2CCCN(CC[C@@](O)(c3ccccc3)c3cccc(CO)c3)CC2)cc1 ZINC000028391845 KG Annotated Anodyne CC(=O)Nc1cccc(-c2ccc(C(=O)N[C@@H](C(=O)N3CCNCC3)c3ccc(OCCCN(C)C)cc3)o2)c1 ZINC000028396200 KG Annotated Anodyne CC(=O)Nc1cccc(-c2ccc(C(=O)N[C@H](C(=O)N3CCNCC3)c3ccc(OCCCN(C)C)cc3)o2)c1 ZINC000028396205 KG Annotated Anodyne CN(C)CCCOc1ccc([C@@H](NC(=O)c2ccc(-c3cccc(NC(=O)c4nncs4)c3)o2)C(=O)N2CCNCC2)cc1 ZINC000028396543 KG Annotated Anodyne CN(C)CCCOc1ccc([C@H](NC(=O)c2ccc(-c3cccc(NC(=O)c4nncs4)c3)o2)C(=O)N2CCNCC2)cc1 ZINC000028396550 KG Annotated Anodyne CN(C)CCCOc1ccc([C@@H](NC(=O)c2ccc(-c3cccc(NC(=O)c4cnccn4)c3)o2)C(=O)N2CCNCC2)cc1 ZINC000028396951 KG Annotated Anodyne CN(C)CCCOc1ccc([C@H](NC(=O)c2ccc(-c3cccc(NC(=O)c4cnccn4)c3)o2)C(=O)N2CCNCC2)cc1 ZINC000028396957 KG Annotated Anodyne CCCC[C@H](NC(=O)O[C@@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H]1CCCNC1=O ZINC000028455905 KG Annotated Anodyne CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H]1CCCNC1=O ZINC000028455907 KG Annotated Anodyne COc1ccc(CN(C)c2nc(OCCCO)nc3c(N(C)Cc4ccc(OC)c(OC)c4)nc(OCCCO)nc23)cc1OC ZINC000028457177 KG Annotated Anodyne C[C@H](O)COc1nc(N(C)Cc2ccccc2)c2nc(OC[C@@H](C)O)nc(N(C)Cc3ccccc3)c2n1 ZINC000028457908 KG Annotated Anodyne CCOC(=O)[C@@H](OC(=O)c1ccc(OC)cc1)N1C(=O)C(CC)(CC)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000028460536 KG Annotated Anodyne CCOC(=O)[C@H](OC(=O)c1ccc(OC)cc1)N1C(=O)C(CC)(CC)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000028460539 KG Annotated Anodyne CCOC(=O)[C@@H](OC(=O)c1ccc(OC)cc1)N1C(=O)C(CC)(CC)[C@H]1S(=O)(=O)c1ccccc1 ZINC000028460542 KG Annotated Anodyne CCOC(=O)[C@H](OC(=O)c1ccc(OC)cc1)N1C(=O)C(CC)(CC)[C@H]1S(=O)(=O)c1ccccc1 ZINC000028460545 KG Annotated Anodyne Nc1nc(/C=N/OCC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cs1 ZINC000028470030 KG Annotated Mild CC(C)[C@@H](N)C(=O)OC[n+]1ccc(/N=C(/NC#N)NCCCCCCOc2ccc(Cl)cc2)cc1 ZINC000028471862 KG Annotated Mild NC[C@@H]1O[C@@H](n2c3cc(F)c(F)cc3c3c4c(c5c6cc(F)c(F)cc6[nH]c5c32)C(=O)NC4=O)[C@@H](O)[C@@H](O)C1(F)F ZINC000028471955 KG Annotated Bother NC[C@H]1O[C@@H](n2c3cc(F)c(F)cc3c3c4c(c5c6cc(F)c(F)cc6[nH]c5c32)C(=O)NC4=O)[C@@H](O)[C@@H](O)C1(F)F ZINC000028471959 KG Annotated Bother NC[C@@H]1O[C@H](n2c3cc(F)c(F)cc3c3c4c(c5c6cc(F)c(F)cc6[nH]c5c32)C(=O)NC4=O)[C@@H](O)[C@@H](O)C1(F)F ZINC000028471963 KG Annotated Bother NC[C@H]1O[C@H](n2c3cc(F)c(F)cc3c3c4c(c5c6cc(F)c(F)cc6[nH]c5c32)C(=O)NC4=O)[C@@H](O)[C@@H](O)C1(F)F ZINC000028471966 KG Annotated Bother COc1cccc(-c2cn(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F ZINC000028472464 KG Annotated Anodyne O=C1NC(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@@H](O)[C@H]1O ZINC000028474390 KG Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@H](O)[C@H]1O ZINC000028474393 KG Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CF)[C@@H](O)[C@@H](O)[C@H]1O ZINC000028474396 KG Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CF)[C@@H](O)[C@H](O)[C@H]1O ZINC000028474399 KG Annotated Bother CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H]1C[C@H](Oc2ccncc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1 ZINC000028475722 KG Annotated Anodyne CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@H]1C[C@H](Oc2ccncc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1 ZINC000028475725 KG Annotated Anodyne CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H]1C[C@H](Oc2cccnc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1 ZINC000028477192 KG Annotated Anodyne CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@H]1C[C@H](Oc2cccnc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1 ZINC000028477195 KG Annotated Anodyne N#Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2nnnc(-n3cncn3)c12 ZINC000028520339 KG Annotated Mild CN(N)c1nnnc2c1c(C#N)cn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000028520341 KG Annotated Mild NCc1ccc(Cl)cc1[C@@H](CO)NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-] ZINC000028521136 KG Annotated Anodyne NCc1ccc(Cl)cc1[C@H](CO)NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-] ZINC000028521138 KG Annotated Anodyne CC[C@]1(C)O[C@@]2(OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1 ZINC000028523849 KG Annotated Bother CC[C@]1(C)O[C@]2(OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1 ZINC000028523850 KG Annotated Bother CC[C@]1(C)O[C@@]2(OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1 ZINC000028523851 KG Annotated Bother CC[C@]1(C)O[C@]2(OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1 ZINC000028523852 KG Annotated Bother CO[C@@H]1O[C@@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028525772 KG Annotated Anodyne CO[C@H]1O[C@@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028525773 KG Annotated Anodyne CO[C@@H]1O[C@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028525774 KG Annotated Anodyne CO[C@H]1O[C@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028525775 KG Annotated Anodyne Cc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)c(S(=O)(=O)c2ccccc2F)c1 ZINC000028526419 KG Annotated Anodyne C=C(Br)C(=O)Nc1ccc2sc(C(=O)NCCNC(=O)c3cc(OC[C@@]4(C)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028526935 KG Annotated Mild C=C(Br)C(=O)Nc1ccc2sc(C(=O)NCCNC(=O)c3cc(OC[C@]4(C)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028526937 KG Annotated Mild COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc(C(C)(C)NS(C)(=O)=O)cc2)cc1 ZINC000028527221 KG Annotated Anodyne O=C1N(C[C@@H](O)CNCCN2CCOCC2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2 ZINC000028528398 KG Annotated Anodyne O=C1N(C[C@H](O)CNCCN2CCOCC2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2 ZINC000028528399 KG Annotated Anodyne COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(C(=O)CN3CCCC3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O ZINC000028530077 KG Annotated Anodyne COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(C(=O)CCCN3CCOCC3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O ZINC000028530206 KG Annotated Anodyne COc1cnc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1 ZINC000028530398 KG Annotated Anodyne CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)CCCC[C@@H]1CCSS1)C(C)C ZINC000028530900 KG Annotated Reactive CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)CCCC[C@H]1CCSS1)C(C)C ZINC000028530902 KG Annotated Reactive CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCC[C@@H]1CCCS1)C(C)C ZINC000028530911 KG Annotated Anodyne CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCC[C@H]1CCCS1)C(C)C ZINC000028530912 KG Annotated Anodyne Nc1nc([C@@H]2c3[nH]c(N)nc3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 ZINC000028536709 KG Annotated Anodyne CCNC(=O)C(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1CCSS1)C(C)C ZINC000028562834 KG Annotated Reactive CCNC(=O)C(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)CCCC[C@H]1CCSS1)C(C)C ZINC000028562837 KG Annotated Reactive CCNC(=O)C(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1CCSS1)C(C)C ZINC000028562920 KG Annotated Reactive CCNC(=O)C(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@H]1CCSS1)C(C)C ZINC000028562923 KG Annotated Reactive CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCNC(=O)CCCC[C@@H]1CCSS1)C(C)C ZINC000028562999 KG Annotated Reactive CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCNC(=O)CCCC[C@H]1CCSS1)C(C)C ZINC000028563001 KG Annotated Reactive CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)NCc1ccccc1 ZINC000028567583 KG Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)NCc1ccccc1 ZINC000028567584 KG Annotated Anodyne Cc1nc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1 ZINC000028567605 KG Annotated Mild Cc1cc(S(N)(=O)=O)ncc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1 ZINC000028567606 KG Annotated Mild CC(C)(C)c1nc(N2CCN(CCCCn3cc(C(F)(F)F)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1 ZINC000028567692 KG Annotated Anodyne O=C(O)CCCN1CSC(=S)N(CCCCCCN2CN(CCCC(=O)O)CSC2=S)C1 ZINC000028569635 KG Annotated Anodyne COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](COC(C)=O)N3[C@@H](C#N)[C@H](C2)N1C ZINC000028570168 KG Annotated Mild C=CC(=O)OC[C@H]1c2cc(OC)c(OC)cc2C[C@H]2[C@H]3c4cc(OC)c(OC)cc4C[C@@H]([C@H](C#N)N21)N3C ZINC000028570306 KG Annotated Mild COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)N4C(=O)c5ccccc5C4=O)N3[C@@H](C#N)[C@H](C2)N1C ZINC000028571056 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N=[N+]=[N-])[C@H](O[C@H]2CC[C@@H](O)[C@H](C)O2)[C@H](C)O1 ZINC000028571261 KG Annotated Clean COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](COC(=O)c4cnccn4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000028571280 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N=[N+]=[N-])[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)O1 ZINC000028571284 KG Annotated Clean CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/C(=O)c4ccc(Br)cc4)CC3)c(F)c2)C(=O)O1 ZINC000028571569 KG Annotated Mild COc1ccc(C(=O)/C=C/C(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=S)OC4=O)cc3F)CC2)cc1 ZINC000028571700 KG Annotated Mild CCC(=O)OC[C@H]1c2cc(OC)c(OC)cc2C[C@H]2[C@H]3c4cc(OC)c(OC)cc4C[C@@H]([C@H](C#N)N21)N3C ZINC000028572091 KG Annotated Mild Cc1nn(C)c(Cl)c1CN(Cc1c(C)nn(C)c1Cl)C[C@H]1CC[C@H]2CN(c3nc(N)n4nc(-c5ccco5)nc4n3)CCN2C1 ZINC000028636501 KG Annotated Anodyne COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C/C=O)cc4[C@H]3CO)cc2OC)ccc1O ZINC000028636702 KG Annotated Reactive COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C/C=O)cc4[C@H]3CO)cc2OC)ccc1O ZINC000028636705 KG Annotated Reactive COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C/C=O)cc4[C@H]3CO)cc2OC)ccc1O ZINC000028636708 KG Annotated Reactive COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C/C=O)cc4[C@H]3CO)cc2OC)ccc1O ZINC000028636711 KG Annotated Reactive CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)OCCN(C)C)c(C)c4c3[nH]c3ccccc34)nc2C1=O ZINC000028642652 KG Annotated Mild C#CCCCC[C@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C ZINC000028650764 KG Annotated Mild O=C(/C=C/c1ccccc1Cl)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000028653153 KG Annotated Anodyne CCN(CC)CCNC(=O)c1cc(I)c(NS(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000028702537 KG Annotated Anodyne CNCC(=O)N1CCN(n2c([C@@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1 ZINC000028705696 KG Annotated Anodyne CNCC(=O)N1CCN(n2c([C@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1 ZINC000028705699 KG Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)[C@H](C)N)CC2)c(OC)c1 ZINC000028705709 KG Annotated Anodyne COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)[C@H](C)N)CC2)c(OC)c1 ZINC000028705712 KG Annotated Anodyne COC(=O)NCC(=O)N1CCN(n2c([C@@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1 ZINC000028705734 KG Annotated Anodyne COC(=O)NCC(=O)N1CCN(n2c([C@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1 ZINC000028705737 KG Annotated Anodyne COC(=O)N[C@H](C(=O)N1CCN(n2c([C@@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1)[C@H](C)O ZINC000028705760 KG Annotated Anodyne COC(=O)N[C@H](C(=O)N1CCN(n2c([C@H](C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1)[C@H](C)O ZINC000028705763 KG Annotated Anodyne CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](N)CF)cc(N(C)C[C@H]2C[C@@H]2C)n1 ZINC000028706472 KG Annotated Anodyne COc1cc2c(cc1C(=O)N1CCn3c(cnc3-c3ccc(F)cc3F)C1)c(C(=O)C(=O)N(C)C)cn2C ZINC000028708607 KG Annotated Anodyne CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](N)CF)cc(N(C)C[C@@H]2C[C@@H]2C)n1 ZINC000028708832 KG Annotated Anodyne O=c1c2[nH]c(Cc3ccc(NS(=O)(=O)c4cccnc4)cc3)nc2n(CC2CC2)c(=O)n1Cc1ccccc1F ZINC000028708911 KG Annotated Anodyne COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)c1 ZINC000028710175 KG Annotated Anodyne O=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1)N/N=C/c1ccccc1 ZINC000028712163 KG Annotated Reactive C[C@H]1COc2c(N3CCN(C/C(=N\O)c4ccc(Cl)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 ZINC000028712704 KG Annotated Mild CC(=O)O[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)C(C)(C)C ZINC000028714479 KG Annotated Anodyne COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)cc1C ZINC000028757814 KG Annotated Anodyne CCCNC(=S)N/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O ZINC000028762597 KG Annotated Mild CO[C@@H]1[C@H]2CO[C@@H]1[C@H]1[C@@H](O2)n2c3ccc([N+](=O)[O-])cc3c3c4c(c5c6cc([N+](=O)[O-])ccc6n1c5c32)C(=O)NC4=O ZINC000028763528 KG Annotated Bother COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=S)NC3CC3)c(C(=O)O)c1O)CC2 ZINC000028763543 KG Annotated Mild Cc1ccc(NC(=O)c2cccc3ccccc23)c(=O)n1CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1 ZINC000028763874 KG Annotated Anodyne COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=S)NC(C)C)c(C(=O)O)c1O)CC2 ZINC000028763958 KG Annotated Mild CCc1ccc(NC(=O)c2cccc3ccccc23)c(=O)n1CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1 ZINC000028764400 KG Annotated Anodyne COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=S)NN3CCCCC3)c(C(=O)O)c1O)CC2 ZINC000028765020 KG Annotated Mild CCOC(=O)n1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 ZINC000028765880 KG Annotated Anodyne COC(=O)c1cc2c(cc1Cl)SC(N(N(C)C)S(=O)(=O)c1ccc(Cl)cc1)=NS2(=O)=O ZINC000028814806 KG Annotated Anodyne COC(=O)c1cc2c(cc1Cl)SC(N(N(C)C)S(=O)(=O)c1ccc(Br)s1)=NS2(=O)=O ZINC000028814812 KG Annotated Anodyne COCCCCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814913 KG Annotated Mild COCCCCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814915 KG Annotated Mild Cn1cncc1CN1C[C@@H](N(CCC2(C)OCC(C)(C)CO2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814917 KG Annotated Mild Cn1cncc1CN1C[C@H](N(CCC2(C)OCC(C)(C)CO2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814919 KG Annotated Mild Cn1cncc1CN1C[C@@H](N(CCCNC(=O)OC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814937 KG Annotated Mild Cn1cncc1CN1C[C@H](N(CCCNC(=O)OC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814939 KG Annotated Mild CCN(CCCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1)C(=O)OC ZINC000028814997 KG Annotated Mild CCN(CCCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1)C(=O)OC ZINC000028814999 KG Annotated Mild Cc1noc(C)c1CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028815033 KG Annotated Mild Cc1noc(C)c1CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028815035 KG Annotated Mild Cc1nn(-c2ccccc2)nc1CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028815043 KG Annotated Mild Cc1nn(-c2ccccc2)nc1CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028815045 KG Annotated Mild Cn1cncc1CN1C[C@@H](N(Cc2cccc(-n3cncn3)c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815113 KG Annotated Mild Cn1cncc1CN1C[C@H](N(Cc2cccc(-n3cncn3)c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815115 KG Annotated Mild Cn1cncc1CN1C[C@@H](N(CCOc2cccc3c2OCCO3)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815132 KG Annotated Mild Cn1cncc1CN1C[C@H](N(CCOc2cccc3c2OCCO3)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815134 KG Annotated Mild Cn1cncc1CN1C[C@@H](N(CCCCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815164 KG Annotated Mild Cn1cncc1CN1C[C@H](N(CCCCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815167 KG Annotated Mild Cn1cncc1CN1C[C@@H](N(CCCCON2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815175 KG Annotated Mild Cn1cncc1CN1C[C@H](N(CCCCON2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815177 KG Annotated Mild CC(C)COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cn(C)cn2)CC1 ZINC000028815248 KG Annotated Mild CC(C)COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cn(C)cn2)CC1 ZINC000028815250 KG Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)o2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815264 KG Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)o2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815266 KG Annotated Mild Cn1cnc(S(=O)(=O)N(CCc2ccc(F)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815282 KG Annotated Mild Cn1cnc(S(=O)(=O)N(CCc2ccc(F)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815284 KG Annotated Mild Cn1cnc(S(=O)(=O)N(CCc2ccccc2F)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815286 KG Annotated Mild Cn1cnc(S(=O)(=O)N(CCc2ccccc2F)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815288 KG Annotated Mild Cn1cnc(S(=O)(=O)N(CCc2c[nH]c3ccccc23)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815314 KG Annotated Mild Cn1cnc(S(=O)(=O)N(CCc2c[nH]c3ccccc23)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815316 KG Annotated Mild CCOc1ccccc1CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815322 KG Annotated Mild CCOc1ccccc1CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815324 KG Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(-n3cccn3)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815373 KG Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(-n3cccn3)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815375 KG Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc3cccnc3c2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815399 KG Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc3cccnc3c2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815401 KG Annotated Mild CC(C)C(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815456 KG Annotated Mild CC(C)C(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815458 KG Annotated Mild CCCC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815470 KG Annotated Mild CCCC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815472 KG Annotated Mild Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)CC(F)(F)F)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815484 KG Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)CC(F)(F)F)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815486 KG Annotated Mild C=C(C)C(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815490 KG Annotated Mild C=C(C)C(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815492 KG Annotated Mild Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815496 KG Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815498 KG Annotated Mild Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)c3ccco3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815512 KG Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)c3ccco3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815514 KG Annotated Mild CCOC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815529 KG Annotated Mild CCOC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815531 KG Annotated Mild COC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000028815557 KG Annotated Bother CC(C)NC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815581 KG Annotated Mild CC(C)NC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815583 KG Annotated Mild Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)N3CCCC3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815589 KG Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)N3CCCC3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815591 KG Annotated Mild Cn1cncc1CN1C[C@@H](N(CC2CCN(S(=O)(=O)c3ccccc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815625 KG Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCN(S(=O)(=O)c3ccccc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815626 KG Annotated Mild COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccc2)CC1 ZINC000028815629 KG Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccc2)CC1 ZINC000028815631 KG Annotated Mild COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000028815643 KG Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000028815646 KG Annotated Mild O=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1)NNC(=O)c1ccccc1 ZINC000028815654 KG Annotated Reactive COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 ZINC000028815656 KG Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 ZINC000028815658 KG Annotated Mild COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc3nsnc23)CC1 ZINC000028815672 KG Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc3nsnc23)CC1 ZINC000028815674 KG Annotated Mild COC(=O)c1ccsc1S(=O)(=O)N(CC1CCN(C(=O)OC)CC1)[C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1 ZINC000028815712 KG Annotated Mild COC(=O)c1ccsc1S(=O)(=O)N(CC1CCN(C(=O)OC)CC1)[C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1 ZINC000028815714 KG Annotated Mild O=C(CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1)NNC(=O)c1ccccc1 ZINC000028815737 KG Annotated Reactive COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1 ZINC000028815778 KG Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1 ZINC000028815780 KG Annotated Mild O=C(O)CCNc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1 ZINC000028815789 KG Annotated Reactive O=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1)N/N=C/c1ccccc1 ZINC000028815791 KG Annotated Reactive COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N([C@@H](C)c3cnc[nH]3)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815992 KG Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N([C@@H](C)c3cnc[nH]3)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815994 KG Annotated Mild COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cccnc3)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028816000 KG Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cccnc3)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028816002 KG Annotated Mild C#CCN([C@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816012 KG Annotated Mild C#CCN([C@@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)cn2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816014 KG Annotated Mild Cn1cnc(CN2C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c3cn(C)cn3)Cc3cc(-c4ccccc4)ccc32)c1 ZINC000028816035 KG Annotated Anodyne Cn1cnc(CN2C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c3cn(C)cn3)Cc3cc(-c4ccccc4)ccc32)c1 ZINC000028816037 KG Annotated Anodyne Cn1cnc(CN2C[C@@H](N(CC(=O)NC(C)(C)C)S(C)(=O)=O)Cc3cc(-c4ccccc4)ccc32)c1 ZINC000028816092 KG Annotated Anodyne Cn1cnc(CN2C[C@H](N(CC(=O)NC(C)(C)C)S(C)(=O)=O)Cc3cc(-c4ccccc4)ccc32)c1 ZINC000028816094 KG Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5c(cc3F)SCC(=O)N5)C4)c2n1 ZINC000028817458 KG Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5c(cc3F)SCC(=O)N5)C4)c2n1 ZINC000028817460 KG Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3c(F)cc5c(c3F)NC(=O)CS5)C4)c2n1 ZINC000028817464 KG Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3c(F)cc5c(c3F)NC(=O)CS5)C4)c2n1 ZINC000028817466 KG Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5c(cc3OC)SCC(=O)N5)C4)c2n1 ZINC000028817491 KG Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5c(cc3OC)SCC(=O)N5)C4)c2n1 ZINC000028817492 KG Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5c(cc3C)SCC(=O)N5)C4)c2n1 ZINC000028817494 KG Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5c(cc3C)SCC(=O)N5)C4)c2n1 ZINC000028817495 KG Annotated Anodyne CCOC(=O)c1cc2c(cc1C(=O)N[C@@H]1CCc3nn(-c4ccnc5ccc(OC)nc45)cc3C1)NC(=O)CS2 ZINC000028817503 KG Annotated Anodyne CCOC(=O)c1cc2c(cc1C(=O)N[C@H]1CCc3nn(-c4ccnc5ccc(OC)nc45)cc3C1)NC(=O)CS2 ZINC000028817504 KG Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5c(cc3C(=O)O)SCC(=O)N5)C4)c2c1 ZINC000028817516 KG Annotated Anodyne COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5c(cc3C(=O)O)SCC(=O)N5)C4)c2c1 ZINC000028817518 KG Annotated Anodyne N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)C[C@@H]2CCc3ccccc3C2)CCN(C2CCCCC2)C1 ZINC000028817774 KG Annotated Mild N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)C[C@H]2CCc3ccccc3C2)CCN(C2CCCCC2)C1 ZINC000028817775 KG Annotated Mild CS(=O)(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCC#N)c3cnccc32)cc1 ZINC000028821620 KG Annotated Mild CC(=O)OC[C@@]12Cc3ccc(C)c(O)c3[C@]1(C)[C@@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@H](C)[C@H](OCc3ccccc3)[C@@H]1[C@H]2OC(C)=O ZINC000028823718 KG Annotated Anodyne COC(=O)N1[C@@H]2C=C[C@@](OC)(C(=O)c3c2cc(OC)c(OC)c3OCc2ccc(OC)cc2)N1C(=O)OC ZINC000028823728 KG Annotated Anodyne COc1cc([C@@H]2SC[C@H]3C(=O)N4[C@H](c5cc(OC)c(OC)c(OC)c5)SC[C@H]4C(=O)N23)cc(OC)c1OC ZINC000028823755 KG Annotated Anodyne COc1cc([C@@H]2SC[C@H]3C(=O)N4[C@@H](CS[C@@H]4c4cc(OC)c(OC)c(OC)c4)C(=O)N23)cc(OC)c1OC ZINC000028823756 KG Annotated Anodyne COc1cc([C@@H]2SC[C@@H]3C(=O)N4[C@H](c5cc(OC)c(OC)c(OC)c5)SC[C@H]4C(=O)N32)cc(OC)c1OC ZINC000028823757 KG Annotated Anodyne COc1cc([C@@H]2SC[C@H]3C(=O)N4[C@H](CS[C@@H]4c4cc(OC)c(OC)c(OC)c4)C(=O)N23)cc(OC)c1OC ZINC000028823758 KG Annotated Anodyne CN(c1cc2cc(n1)N(CC1CC1)CCCCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O ZINC000028824412 KG Annotated Anodyne COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc3c(Cl)c[nH]c3c2)C1 ZINC000028826196 KG Annotated Anodyne COC(=O)[C@H]1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc3c(Cl)c[nH]c3c2)C1 ZINC000028826197 KG Annotated Anodyne CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1cc(F)cc(F)c1 ZINC000028827261 KG Annotated Anodyne CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccccc1)C2 ZINC000028863556 KG Annotated Anodyne COc1ccc(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)cc1 ZINC000028864120 KG Annotated Anodyne O=C(O)c1cn(-c2ccc(F)cc2)c2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])cc2c1=O ZINC000028867470 KG Annotated Bother COc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000028867597 KG Annotated Bother CCN(CC)C(=O)[C@@H]1CCCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C1 ZINC000028868201 KG Annotated Bother CCN(CC)C(=O)[C@H]1CCCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C1 ZINC000028868204 KG Annotated Bother CC(C)(C)NC(=O)[C@H]1c2ccccc2CCN1c1nc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)cn2C1CC1 ZINC000028868267 KG Annotated Bother CC(C)(C)NC(=O)[C@@H]1c2ccccc2CCN1c1nc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)cn2C1CC1 ZINC000028868271 KG Annotated Bother CCCN(C(=O)[C@@H](CC(=O)OC)C(=O)O)C1=C(C)C[C@@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O ZINC000028869572 KG Annotated Anodyne CCCN(C(=O)[C@H](CC(=O)OC)C(=O)O)C1=C(C)C[C@@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O ZINC000028869576 KG Annotated Anodyne CCCN(C(=O)[C@@H](CC(=O)O)C(=O)O)C1=C(C)C[C@@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O ZINC000028869579 KG Annotated Anodyne CCCN(C(=O)[C@H](CC(=O)O)C(=O)O)C1=C(C)C[C@@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O ZINC000028869583 KG Annotated Anodyne CCN(CC)/[N+]([O-])=N\OCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(NC(C)=O)cc1 ZINC000028872707 KG Annotated Clean CN1CCN(C[C@@H](CSC(=O)N2CCCC2)SS[C@@H](CSC(=O)N2CCCC2)CN2CCN(C)CC2)CC1 ZINC000028872888 KG Annotated Reactive CN1CCN(C[C@H](CSC(=O)N2CCCC2)SS[C@@H](CSC(=O)N2CCCC2)CN2CCN(C)CC2)CC1 ZINC000028872895 KG Annotated Reactive CN1CCN(C[C@@H](CSC(=O)N2CCCC2)SS[C@H](CSC(=O)N2CCCC2)CN2CCN(C)CC2)CC1 ZINC000028872901 KG Annotated Reactive CCN(C)C(=O)SC[C@@H](CN1CCN(C)CC1)SS[C@@H](CSC(=O)N(C)CC)CN1CCN(C)CC1 ZINC000028872952 KG Annotated Reactive CCN(C)C(=O)SC[C@H](CN1CCN(C)CC1)SS[C@@H](CSC(=O)N(C)CC)CN1CCN(C)CC1 ZINC000028872957 KG Annotated Reactive CCN(C)C(=O)SC[C@H](CN1CCN(C)CC1)SS[C@H](CSC(=O)N(C)CC)CN1CCN(C)CC1 ZINC000028872968 KG Annotated Reactive CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)O2 ZINC000028876946 KG Annotated Anodyne CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)O2 ZINC000028876952 KG Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)CC[C@H]3OC[C@@]3(O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@@H]2CC(=O)C(C)=C1C2(C)C ZINC000028880764 KG Annotated Mild CC(=O)OC[C@]1(O)[C@@H](O)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(=O)/C=C/c4ccccc4)[C@H]12)C3(C)C ZINC000028880787 KG Annotated Mild NS(=O)(=O)N(c1cccc(-c2scc(N3CC(O)=NS3(=O)=O)c2Cl)c1)C1CCCCC1 ZINC000028886848 KG Annotated Anodyne CCc1ncnc(N[C@@H](C)c2ccc(OC(=O)NCCOCCOCCOCCNC(C)=O)cc2)c1Cl ZINC000028887838 KG Annotated Anodyne CCc1ncnc(N[C@H](C)c2ccc(OC(=O)NCCOCCOCCOCCNC(C)=O)cc2)c1Cl ZINC000028887843 KG Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)O[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC2CCCCC2)C(=O)O[C@H](C)C(=O)N1C ZINC000028897436 KG Annotated Anodyne C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccn2)cc1 ZINC000028898255 KG Annotated Anodyne C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ncccn2)cc1 ZINC000028898715 KG Annotated Anodyne C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1[C@@H](OC(C)=O)CC(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000028900155 KG Annotated Mild C=C1[C@@H](OC(C)=O)C[C@H](O)[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000028900180 KG Annotated Mild C=C1[C@@H](OC(C)=O)C[C@H](O)[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@H](C)[C@H](C)O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000028900185 KG Annotated Mild C=C1[C@@H](OC(C)=O)C[C@H](O)[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@@H](C)[C@@H](C)O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000028900192 KG Annotated Mild C=C1[C@@H](OC(C)=O)C[C@H](O)[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@@H](C)[C@H](C)O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000028900195 KG Annotated Mild CN1c2ccccc2S(=O)(=O)n2nc(C3CCN(S(=O)(=O)c4ccc(Cl)cc4Cl)CC3)nc21 ZINC000028948643 KG Annotated Anodyne Cc1cc(C(=O)NC[C@H]2CN(c3cc(F)c4c(c3)CCCc3c(-c5cc(C)n(C)n5)n[nH]c3-4)C(=O)O2)nn1C ZINC000028949335 KG Annotated Anodyne CN(C)S(=O)(=O)N(C)c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2 ZINC000028950039 KG Annotated Anodyne CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cnn2C)cn1 ZINC000028951848 KG Annotated Anodyne Cc1cc(Br)ccc1CNC[C@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1N)C(=O)NC(C)(C)C ZINC000028952470 KG Annotated Anodyne CCCC[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1 ZINC000028953578 KG Annotated Anodyne CCCC[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@@H]2C[C@H]2C)nc(N(C)S(C)(=O)=O)c1 ZINC000028953580 KG Annotated Anodyne CCCC[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@H]2C)nc(N(C)S(C)(=O)=O)c1 ZINC000028953582 KG Annotated Anodyne COc1cc2cc(OC)c1OCCOCCOc1ccc(cc1OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O ZINC000028954133 KG Annotated Anodyne COc1cc2cc(OC)c1OCCOCCOc1ccc(cc1OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O ZINC000028954135 KG Annotated Anodyne Cc1nccc(N2CCC(C(=O)N3CC[C@@H](CNS(=O)(=O)/C=C/c4ccc(Cl)s4)C3)CC2)n1 ZINC000028956082 KG Annotated Anodyne Cc1nccc(N2CCC(C(=O)N3CC[C@H](CNS(=O)(=O)/C=C/c4ccc(Cl)s4)C3)CC2)n1 ZINC000028956088 KG Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@@H](OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)C1=CCOC1=O ZINC000028956329 KG Annotated Mild C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@H](OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)C1=CCOC1=O ZINC000028956334 KG Annotated Mild O=C1NCCCC[C@H]1N(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000028957669 KG Annotated Anodyne Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1OC(=O)c1cc(C(F)(F)F)nn1C ZINC000028958499 KG Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4ccc([N+](=O)[O-])cc4)CC3)c(F)c2)C(=O)O1 ZINC000028958883 KG Annotated Bother CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4ccc5c(c4)OCO5)CC3)c(F)c2)C(=O)O1 ZINC000028958892 KG Annotated Anodyne C#CCn1cc(C(=O)N[C@@H](C)CCOC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)c(=O)c2ccc(Cl)nc21 ZINC000028962299 KG Annotated Mild O=C1C=C2O[C@H](c3ccc(O)c(O)c3)[C@@H](O)[C@@H]3c4c(O)cc(O)cc4[C@@H]([C@H](c4ccc(O)c(O)c4)C1)[C@@H]23 ZINC000028964436 KG Annotated Mild O=C1C=C2O[C@H](c3ccc(O)c(O)c3)[C@@H](O)[C@@H]3c4c(O)cc(O)cc4[C@H]([C@H]23)[C@H](c2ccc(O)c(O)c2)C1 ZINC000028964442 KG Annotated Mild CCOc1ccc(CC(=O)OC[C@@H]2[C@H](CC)C(=O)N2Cc2ccc(S(=O)(=O)O)cc2)cc1OCC ZINC000028968347 KG Annotated Anodyne Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC2)ccc1-c1cccc(OCCN(C)C)c1 ZINC000028970169 KG Annotated Bother CN1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1 ZINC000028970484 KG Annotated Bother COC1=C(OC)[C@]23COc4c5c(cc(c42)[C@H](OC(=O)c2ccccc2)[C@H](C)[C@](C)(O)[C@@H](OC(C)=O)C3=CC1=O)OCO5 ZINC000028972272 KG Annotated Mild in-vitro biogenic CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)(C)O)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)COC(=O)CC(C)C ZINC000028972702 KG Annotated Anodyne CC(=O)OCC1=CO[C@@H](OC(=O)C=C(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)COC(=O)CC(C)C ZINC000028972736 KG Annotated Anodyne CC(=O)O[C@@H]1[C@H](O)[C@H](OCCCCCCCCCCCCCC[C@H](C)C(=O)C2=C(O)N(C)[C@@H](C)C2=O)O[C@H](CO)[C@H]1O ZINC000028972889 KG Annotated Mild CC(=O)OC[C@H]1O[C@@H](OCCCCCCCCCCCCCC[C@H](C)C(=O)C2=C(O)N(C)[C@@H](C)C2=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028972902 KG Annotated Mild COC(=O)c1cc2c(c(O)c1[C@@H](C)OC(=O)CO)C(=O)c1c(O)cc3cc(C)c(Cl)c(OC)c3c1C2=O ZINC000028973501 KG Annotated Clean in-vivo COC(=O)c1cc2c(c(O)c1[C@H](C)OC(=O)CO)C(=O)c1c(O)cc3cc(C)c(Cl)c(OC)c3c1C2=O ZINC000028973505 KG Annotated Clean in-vivo CNS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979595 KG Annotated Anodyne CNS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979599 KG Annotated Anodyne CN(C)S(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979621 KG Annotated Anodyne CN(C)S(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979627 KG Annotated Anodyne CSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1 ZINC000029038007 KG Annotated Bother C[C@H]1CN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(=O)NO)C[C@@H](C)O1 ZINC000029039858 KG Annotated Bother Cc1cc(-c2ccc(S(=O)(=O)Nn3ccc(C)c(CC(=O)NCc4ccc(N)nc4)c3=O)cc2)c(C)s1 ZINC000029040410 KG Annotated Anodyne CCN(CC)CCNc1cc2c(=O)n(CCN(CC)CC)c(=O)c3c(NCCN(CC)CC)cc4c(=O)n(CCN(CC)CC)c(=O)c1c4c23 ZINC000029041124 KG Annotated Bother C[C@H]1C[C@@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2ccco2)C1 ZINC000029043789 KG Annotated Anodyne CCOC(=O)C1=CN(c2cc(C(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)ccc2C)NN1 ZINC000029044555 KG Annotated Anodyne COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCC4CCN(C)CC4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029045019 KG Annotated Anodyne COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCC(C)(C)CN(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029045025 KG Annotated Anodyne COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NC[C@@H]4CCCN(C)C4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029045160 KG Annotated Anodyne COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NC[C@H]4CCCN(C)C4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029045163 KG Annotated Anodyne COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCC(C)(C)N(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029045323 KG Annotated Anodyne COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCc4ccncc4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029045623 KG Annotated Anodyne COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCc4cccnc4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000029045758 KG Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)cc(N3C[C@@H](N)C[C@@H](N)C3)c2)C1 ZINC000029049078 KG Annotated Anodyne O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3ncc(CO)n23)CC1 ZINC000029055863 KG Annotated Anodyne CN(C)C(=O)Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1 ZINC000029056438 KG Annotated Anodyne O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3nc(CO)cn23)CC1 ZINC000029056612 KG Annotated Anodyne CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(Br)cc1 ZINC000029059977 KG Annotated Clean CCOC(=O)CCCNC(=O)Nc1cc2c(cc1Cl)nc(O)n1nc(C(=O)OCC)c(C(=O)OCC)c21 ZINC000029060005 KG Annotated Anodyne CC(=O)O[C@@H]1C#C/C=C\C#CC[C@H]2C(=O)N(C(=O)NCCCCCN(C)C(=O)Cc3cccc4ccccc34)[C@H]12 ZINC000029063166 KG Annotated Mild CCN(CC)C(=O)[C@@H]1CCCN(c2c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 ZINC000029123354 KG Annotated Bother CCN(CC)C(=O)[C@H]1CCCN(c2c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 ZINC000029123355 KG Annotated Bother O=C(O)CN([C@@H]1CCCN(c2ccc(-n3ccccc3=O)cc2)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1 ZINC000029125503 KG Annotated Anodyne O=C(O)CN([C@H]1CCCN(c2ccc(-n3ccccc3=O)cc2)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1 ZINC000029125504 KG Annotated Anodyne CNC(=O)CN([C@@H]1CCCN(c2ccc(-n3ccccc3=O)cc2F)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1 ZINC000029125590 KG Annotated Anodyne CNC(=O)CN([C@H]1CCCN(c2ccc(-n3ccccc3=O)cc2F)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1 ZINC000029125591 KG Annotated Anodyne CN(C)CCN(C)C(=O)CN([C@@H]1CCCN(c2ccc(-n3ccccc3=O)cc2F)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1 ZINC000029125640 KG Annotated Anodyne CN(C)CCN(C)C(=O)CN([C@H]1CCCN(c2ccc(-n3ccccc3=O)cc2F)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1 ZINC000029125641 KG Annotated Anodyne CCOC(=O)C1=C(C)N(CCCC(=O)N[C@H](CC(=O)NCCC(=O)O)C(C)C)C(=O)N[C@@H]1c1ccc(Br)cc1 ZINC000029127630 KG Annotated Anodyne CCOC(=O)C1=C(C)N(CCCC(=O)N[C@H](CC(=O)NCCC(=O)O)C(C)C)C(=O)N[C@H]1c1ccc(Br)cc1 ZINC000029127631 KG Annotated Anodyne C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-n2ccnn2)cc(-n2ccnn2)c1 ZINC000029129155 KG Annotated Anodyne CN1CC(NC(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1 ZINC000029129327 KG Annotated Anodyne O=C(NC1CC1)c1ccc(CN([C@@H]2CCC(F)(F)CNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000029130173 KG Annotated Anodyne O=C(NC1CC1)c1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000029130181 KG Annotated Anodyne CN(C)Cc1nccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)c3ccc4[nH]cc(Cl)c4c3)C2=O)c(F)c1 ZINC000029130419 KG Annotated Anodyne CN(C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4[nH]cc(Cl)c4c3)C2=O)c(F)c1 ZINC000029130421 KG Annotated Anodyne CN(C)Cc1nccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)c3ccc4c(Cl)c[nH]c4c3)C2=O)c(F)c1 ZINC000029130715 KG Annotated Anodyne CN(C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4c(Cl)c[nH]c4c3)C2=O)c(F)c1 ZINC000029130717 KG Annotated Anodyne CN(C)Cc1nccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 ZINC000029130775 KG Annotated Anodyne CN(C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 ZINC000029130777 KG Annotated Anodyne CNCc1nccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 ZINC000029131262 KG Annotated Anodyne CNCc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 ZINC000029131264 KG Annotated Anodyne COC[C@H]1OC(=O)/C(=C/N2CCN(c3ccccc3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C ZINC000029133911 KG Annotated Mild COC[C@H]1OC(=O)/C(=C/N2CCN(C3CCCCC3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C ZINC000029133967 KG Annotated Mild COC[C@H]1OC(=O)/C(=C/N2CCN(Cc3ccccc3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C ZINC000029133969 KG Annotated Mild COC[C@H]1OC(=O)/C(=C/N(CCCN(C)C)C(C)(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C ZINC000029134473 KG Annotated Mild COC[C@H]1OC(=O)/C(=C/N2CCC(N3CCCCC3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C ZINC000029134532 KG Annotated Mild C[C@@H]1C(=O)N(CCC[N+](C)(C)CCCCCCC[N+](C)(C)CCCN2C(=O)[C@H](C)[C@@H](C)C2=O)C(=O)[C@H]1C ZINC000029206511 KG Annotated Bother CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@H]2CN(S(=O)(=O)C4CC4)[C@H](C)CO2)[C@]13C(=O)O ZINC000029217000 KG Annotated Mild Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Cl)c(Cl)c3)C(=O)OC(C)C)c(=O)n21 ZINC000029226321 KG Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Cl)c(Cl)c3)C(=O)OC(C)C)c(=O)n21 ZINC000029226327 KG Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Cl)c(Cl)c3)C(=O)OC(C)C)c(=O)n21 ZINC000029226333 KG Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Cl)c(Cl)c3)C(=O)OC(C)C)c(=O)n21 ZINC000029226339 KG Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Br)cc3)C(=O)OC3CCCCC3)c(=O)n21 ZINC000029227330 KG Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Br)cc3)C(=O)OC3CCCCC3)c(=O)n21 ZINC000029227338 KG Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Br)cc3)C(=O)OC3CCCCC3)c(=O)n21 ZINC000029227344 KG Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Br)cc3)C(=O)OC3CCCCC3)c(=O)n21 ZINC000029227350 KG Annotated Anodyne C=CCCC[C@H](OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)O[C@H](COC)[C@@H](OC)C[C@H]1C)/C(C)=C/[C@@H]1CC[C@@H](O)[C@H](OC)C1 ZINC000029234189 KG Annotated Mild CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@@](C)=O)cc4)COC[C@@H]3[C@@H]2c2ccc([S@@](C)=O)cc2)CC1 ZINC000029253594 KG Annotated Anodyne COc1ccc(/C=C2\CS(=O)(=O)C[C@H]3C2=NN(CCCN2CCN(C)CC2)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000029312208 KG Annotated Anodyne COc1ccc(/C=C2\CS(=O)(=O)C[C@@H]3C2=NN(CCCN2CCN(C)CC2)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000029312214 KG Annotated Anodyne COc1ccc(/C=C2\CS(=O)(=O)C[C@H]3C2=NN(CCCN2CCN(C)CC2)[C@H]3c2ccc(OC)cc2)cc1 ZINC000029312220 KG Annotated Anodyne COc1ccc(/C=C2\CS(=O)(=O)C[C@@H]3C2=NN(CCCN2CCN(C)CC2)[C@H]3c2ccc(OC)cc2)cc1 ZINC000029312226 KG Annotated Anodyne CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(N4C[C@@H]4c4cccc(C(F)(F)F)c4)c3c2F)CC1 ZINC000029313567 KG Annotated Anodyne CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(N4C[C@H]4c4cccc(C(F)(F)F)c4)c3c2F)CC1 ZINC000029313570 KG Annotated Anodyne CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029316990 KG Annotated Clean CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029316994 KG Annotated Clean CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029316999 KG Annotated Clean CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029317004 KG Annotated Clean COP(=O)(CC(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34)C(N)=O)OC ZINC000029321730 KG Annotated Bother O=C(O)CN(CC(=O)O)c1ccc(F)cc1OCCOc1cc(-c2cc3ccc(C(=O)O)cc3[nH]2)ccc1N(CC(=O)O)CC(=O)O ZINC000029321735 KG Annotated Anodyne CO[C@]1(C)CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C ZINC000029337420 KG Annotated Anodyne CCCc1nc(-c2cccnc2)cn2c(CC(=O)N[C@H](CC3CCCCC3)C(=O)C(F)(F)C(=O)NCC)nnc12 ZINC000029340799 KG Annotated Anodyne CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN3CCS(=O)(=O)CC3)c2)c(Cl)c1Cl ZINC000029342025 KG Annotated Clean COCCOCO[C@]1(C)CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C ZINC000029342331 KG Annotated Anodyne COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(C(=O)NCC(N)=O)cccc12 ZINC000029344868 KG Annotated Clean C#CCO[C@]1(C)CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]21C(=O)N4C ZINC000029346795 KG Annotated Mild C#CCO[C@]1(C)CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C ZINC000029346799 KG Annotated Mild COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2c(C(=O)NCC(N)=O)cccc12 ZINC000029347686 KG Annotated Clean CNC(=O)N(C)C(=O)O[C@]1(C)CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]21C(=O)N4C ZINC000029393032 KG Annotated Anodyne Cc1cn(C[C@@H](CC(=O)O)NC(=O)OCc2ccccc2)c(=O)nc1N1CCC(CNc2ccccn2)CC1 ZINC000029406300 KG Annotated Anodyne O=S1(=O)N(Cc2ccccc2)[C@@H](COc2ccccc2)[C@@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1C/C(O)=N/c1nccs1 ZINC000029408663 KG Annotated Mild O=S1(=O)N(C/C(O)=N/c2nccs2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1ccccc1 ZINC000029408666 KG Annotated Mild O=S1(=O)N(C/C(O)=N/c2nccs2)[C@@H](COc2ccccc2)[C@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1ccccc1 ZINC000029408669 KG Annotated Mild CC(=O)NCC(=O)N(CCCCCO)C1(C(=O)N/C=C\c2c[nH]c3ccccc23)CCN(Cc2ccccc2)CC1 ZINC000029411584 KG Annotated Anodyne COC(=O)C[C@](O)(CCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000029411626 KG Annotated Anodyne O=C(OCOP(=O)(O)O)c1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O ZINC000029412453 KG Annotated Anodyne COC(=O)c1ccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1 ZINC000029412590 KG Annotated Anodyne COC(=O)c1ccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1 ZINC000029412594 KG Annotated Anodyne COC(=O)c1ccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccc(C(=O)OC)cc3)S2(=O)=O)cc1 ZINC000029412633 KG Annotated Anodyne COC(=O)c1ccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(C(=O)OC)cc3)S2(=O)=O)cc1 ZINC000029412636 KG Annotated Anodyne Cc1cn(C[C@@H](CC(=O)O)NC(=O)OCc2ccccc2)c(=O)nc1N1CCC(Nc2nc3ccccc3[nH]2)CC1 ZINC000029413476 KG Annotated Anodyne CC(=O)NCC(=O)N1[C@@H](C(=O)N/C=C\c2c[nH]c3cc(OCc4ccccc4)ncc23)CSC1(C)C ZINC000029416932 KG Annotated Anodyne CC(=O)NCC(=O)N1[C@H](C(=O)N/C=C\c2c[nH]c3cc(OCc4ccccc4)ncc23)CSC1(C)C ZINC000029416935 KG Annotated Anodyne Cn1c(CCc2ccc(C(=N)N)cc2)nc2cc(N(CC(=O)O)S(=O)(=O)c3cccc4cccnc34)ccc21 ZINC000029465574 KG Annotated Anodyne O=C1NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C(=O)N1CCN1CCOCC1 ZINC000029473205 KG Annotated Anodyne CC(C)C(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O[C@@H](C)OC(=O)OC2=CCCCC2)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029483035 KG Annotated Anodyne CC(C)C(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O[C@H](C)OC(=O)OC2=CCCCC2)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029483038 KG Annotated Anodyne CC(C)C(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O[C@@H](C)OC(=O)OC2=CCCCC2)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029483041 KG Annotated Anodyne CC(C)C(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O[C@H](C)OC(=O)OC2=CCCCC2)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029483043 KG Annotated Anodyne COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCNC(=O)OC(C)(C)C)C(=O)NO)S3(=O)=O)cc(OC)c1 ZINC000029483123 KG Annotated Bother O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)ccc(NCc2ccc3c(n2)NCCC3)c1=O)c1ccc2c(c1)OCC2 ZINC000029483962 KG Annotated Anodyne CN(CCCl)CCNc1ccc(NCCN(C)CCCl)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000029485246 KG Annotated Reactive CCc1c(Cl)nc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)O)c1cccc(F)c1 ZINC000029487412 KG Annotated Anodyne O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1ccc2c(c1)OCC2 ZINC000029488229 KG Annotated Anodyne COc1cc2c(c(OC(=O)CN3C(=O)c4ccccc4C3=O)c1OC)C(=O)[C@]1(OC)C=C[C@H]2N(c2ccccc2)O1 ZINC000029547859 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029548786 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029548789 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029548793 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029548797 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029549039 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029549043 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029549045 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029549049 KG Annotated Mild Cc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)cc(Cl)n1 ZINC000029550511 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](/N=C(\O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029550628 KG Annotated Mild Cc1ccc(-c2cc(CN(Cc3ccc(Br)cc3)[C@@H](CCCN=C(N)N)C(N)=O)no2)cc1 ZINC000029552430 KG Annotated Mild Cc1ccc(-c2cc(CN(Cc3ccc(Br)cc3)[C@H](CCCN=C(N)N)C(N)=O)no2)cc1 ZINC000029552433 KG Annotated Mild CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccsc3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000029554368 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](/N=C(\O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029556091 KG Annotated Mild CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cccs3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000029558884 KG Annotated Anodyne CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(CCc3cccs3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000029560251 KG Annotated Anodyne CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(CCc3ccsc3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000029560254 KG Annotated Anodyne CC(=O)N1[C@@H](CC(C)C)C(=O)N2c3ccccc3[C@@](O)(C[C@@H]3NC(=O)c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]21 ZINC000029560846 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029563271 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029563278 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029563281 KG Annotated Mild CC(C)C[C@H]1C(=O)N2c3ccccc3[C@@](O)(C[C@@H]3NC(=O)c4ccccc4N4C(=O)c5ccccc5N[C@H]34)[C@H]2N1C(=O)CCC(=O)O ZINC000029564449 KG Annotated Anodyne CC(C)C[C@H]1C(=O)N2c3ccccc3[C@@](O)(C[C@@H]3NC(=O)c4ccccc4N4C(=O)c5ccccc5N[C@@H]34)[C@H]2N1C(=O)CCC(=O)O ZINC000029564453 KG Annotated Anodyne CCCCO[C@@H]1O[C@@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCC ZINC000029564845 KG Annotated Anodyne CCCCO[C@H]1O[C@@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCC ZINC000029564849 KG Annotated Anodyne CCCCO[C@@H]1O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCC ZINC000029564852 KG Annotated Anodyne CCCCO[C@H]1O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCC ZINC000029564856 KG Annotated Anodyne CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2N2C(=O)c3ccccc3N[C@H]12 ZINC000029565262 KG Annotated Anodyne CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2N2C(=O)c3ccccc3N[C@@H]12 ZINC000029565265 KG Annotated Anodyne CC(C)C[C@H]1C(=O)N2c3ccccc3[C@@](O)(C[C@@H]3NC(=O)c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2N1C(=O)CCC(=O)O ZINC000029568345 KG Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc3ccccc3)O2)c(=O)nc1O ZINC000299804614 KG Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OC(C)(C)C)Oc3ccccc3)O2)c(=O)nc1O ZINC000299804615 KG Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@H](C)C(=O)OC(C)(C)C)Oc3ccccc3)O2)c(=O)nc1O ZINC000299804616 KG Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc3ccccc3)O2)c(=O)nc1O ZINC000299804715 KG Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc3ccccc3)O2)c(=O)nc1O ZINC000299804716 KG Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc3ccccc3)O2)c(=O)nc1O ZINC000299804717 KG Annotated Anodyne COC(=O)C(C)(C)N[P@](=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@H]1N=[N+]=[N-] ZINC000299805719 KG Annotated Clean COC(=O)C(C)(C)N[P@](=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@@H]1N=[N+]=[N-] ZINC000299805720 KG Annotated Clean COC(=O)C(C)(C)N[P@](=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1O[C@@H](n2cc(C)c(O)nc2=O)C[C@H]1N=[N+]=[N-] ZINC000299805721 KG Annotated Clean C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H]1C[C@H](O)[C@@H](CO)O[C@H]1[C@@H]3C ZINC000299806037 KG Annotated Mild Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(N[C@H](C)C(=O)Oc3ccccc3)Oc3ccccc3)O2)c(=O)nc1O ZINC000299806577 KG Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(N[C@H](C)C(=O)Oc3ccccc3)Oc3ccccc3)O2)c(=O)nc1O ZINC000299806578 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOS(=O)(=O)c2ccc(C)cc2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299807555 KG Annotated Mild COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(C[C@H]2COc3ccccc3O2)[C@H]4C(=O)NC2CCCCC2)c1 ZINC000299807666 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(C[C@@H]2COc3ccccc3O2)[C@H]4C(=O)NC2CCCCC2)c1 ZINC000299807668 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 ZINC000299807669 KG Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccncc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@@H]2C=CC=C[C@@H]21 ZINC000299807878 KG Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccncc3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)CO[C@@H]2C=CC=C[C@H]21 ZINC000299807879 KG Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C ZINC000299808012 KG Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C ZINC000299808013 KG Annotated Anodyne C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000299808149 KG Annotated Anodyne C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000299808150 KG Annotated Anodyne C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000299808151 KG Annotated Anodyne CCN(CC)CCCn1c(=O)c(=Cc2ccccc2O)s/c1=C1\C(=O)Nc2ccc(Br)cc21 ZINC000299808177 KG Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(CC2=C[C@H]3C=CS[C@@H]3S2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O ZINC000299808613 KG Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(CC2=C[C@@H]3C=CS[C@H]3S2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O ZINC000299808614 KG Annotated Anodyne O=C(NCC(F)(F)F)[C@@H]1CN(CC2=C[C@H]3C=CS[C@H]3S2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O ZINC000299808615 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ncnc3ccccc23)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299808708 KG Annotated Mild CC(C)[C@H](NC(C)(C)C)C(=O)NC(=O)[C@@H]1CCC[N@@+]12[C@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000299809099 KG Annotated Mild CC(C)[C@H](NC(C)(C)C)C(=O)NC(=O)[C@@H]1CCC[N@@+]12[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000299809100 KG Annotated Mild CC(C)[C@H](NC(C)(C)C)C(=O)NC(=O)[C@@H]1CCC[N@+]12[C@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000299809101 KG Annotated Mild CC(C)[C@H](NC(C)(C)C)C(=O)NC(=O)[C@@H]1CCC[N@+]12[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000299809102 KG Annotated Mild C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(C)(C)[C@@H]1CC3)C(C)(C)C ZINC000299809106 KG Annotated Mild CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)CC[C@H]1C)C(C)C)[C@H](C)OC(C)=O ZINC000299809168 KG Annotated Anodyne CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)CC[C@@H]1C)C(C)C)[C@H](C)OC(C)=O ZINC000299809169 KG Annotated Anodyne CC(=O)O[C@@H](COC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](C=C(C(C)=O)C(C)=O)OC(C)=O ZINC000299809558 KG Annotated Mild CC(=O)O[C@@H](COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@@H](C=C(C(C)=O)C(C)=O)OC(C)=O ZINC000299809559 KG Annotated Mild CCCC(=O)[C@@H](C)[C@@H]1C[C@@H]2[C@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4OC(=O)c4ccc(OC)cc4)[C@H]3OC(C)=O)[C@@H](O)[C@@]12C ZINC000299809862 KG Annotated Anodyne CCCC(=O)[C@@H](C)[C@@H]1C[C@@H]2[C@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4OC(=O)c4ccc(OC)cc4)[C@@H]3OC(C)=O)[C@@H](O)[C@@]12C ZINC000299809863 KG Annotated Anodyne CCCC(=O)[C@@H](C)[C@@H]1C[C@@H]2[C@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4OC(=O)c4ccc(OC)cc4)[C@H]3OC(C)=O)[C@@H](O)[C@@]12C ZINC000299809864 KG Annotated Anodyne CCCC(=O)[C@@H](C)[C@@H]1C[C@@H]2[C@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4OC(=O)c4ccc(OC)cc4)[C@@H]3OC(C)=O)[C@@H](O)[C@@]12C ZINC000299809865 KG Annotated Anodyne CCO/C(O)=C1\C(COCCNC2=N[S@@](=O)N=C2OC)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000299810013 KG Annotated Anodyne CCO/C(O)=C1\C(COCCNC2=N[S@](=O)N=C2OC)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000299810014 KG Annotated Anodyne CCO/C(O)=C1\C(COCCNC2=N[S@](=O)N=C2OC)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000299810015 KG Annotated Anodyne CCO/C(O)=C1\C(COCCNC2=N[S@@](=O)N=C2OC)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000299810016 KG Annotated Anodyne C#CCCN1C[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)C1 ZINC000299810030 KG Annotated Mild CCC(=O)N1CCC[C@@H]1C(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000299810123 KG Annotated Clean CCC(=O)N1CCC[C@@H]1C(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000299810124 KG Annotated Clean CCC(=O)N1CCC[C@@H]1C(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000299810125 KG Annotated Clean CO[C@@H]1O[C@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299810286 KG Annotated Anodyne CO[C@@H]1O[C@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@H]1O ZINC000299810287 KG Annotated Anodyne CO[C@@H]1O[C@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000299810288 KG Annotated Anodyne CO[C@@H]1O[C@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000299810289 KG Annotated Anodyne CCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](n2cc(C)c(O)nc2=O)O1)Oc1ccccc1 ZINC000299810453 KG Annotated Anodyne C[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@H]4O[C@H](O)[C@H](O)[C@@H](C)[C@@H]4OS(=O)(=O)O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C)[C@@H](C)C(=O)NCCS(=O)(=O)O ZINC000299810732 KG Annotated Anodyne COc1ccccc1Cc1cc(-c2ccc(C)cc2)nnc1N/N=C/[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O ZINC000299810917 KG Annotated Mild CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3C2(C)C)[C@]2(C(=O)O)CC[C@@H]([C@H](C)CC[C@@](C)(OC(C)=O)C(C)C)[C@@]2(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000299810924 KG Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3C2(C)C)[C@]2(C(=O)O)CC[C@H]([C@H](C)CC[C@@](C)(OC(C)=O)C(C)C)[C@@]2(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000299810925 KG Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]3(C)C4=C(CC[C@H]3C2(C)C)[C@]2(C(=O)O)CC[C@@H]([C@H](C)CC[C@](C)(OC(C)=O)C(C)C)[C@@]2(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000299810926 KG Annotated Anodyne O=C(CCN1CCCC[C@@H]1CCO)NC1=C[C@H]2C(=O)c3ccc(NC(=O)CCN4CCCC[C@H]4CCO)cc3N=C2C=C1 ZINC000299811409 KG Annotated Anodyne O=C(CCN1CCCC[C@@H]1CCO)NC1=C[C@H]2C(=O)c3ccc(NC(=O)CCN4CCCC[C@@H]4CCO)cc3N=C2C=C1 ZINC000299811410 KG Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/C=C/CCC ZINC000299811659 KG Annotated Mild C=C(C)[C@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/C=C/CCC ZINC000299811660 KG Annotated Mild OCC12C3[N@](Cc4ccc(O)cc4)C4C5(CO)C([N@](Cc6ccc(O)cc6)C1C3(CO)[C@H]5c1ccccc1)C4(CO)[C@H]2c1ccccc1 ZINC000299811815 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC ZINC000299812131 KG Annotated Mild CCCN[C@@H]1COCCN1c1nc(Nc2nc(SC)cc(-c3ccc(OC)c(OC)c3)n2)nc(N2CCOC[C@H]2NCCC)n1 ZINC000299812177 KG Annotated Anodyne CC(C)CC(=O)O[C@H]1C=CC=CC(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C ZINC000299812472 KG Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@H](N(C)C)[C@H](O[C@@H]2C[C@@H]4O[C@@H]5CC(=O)[C@H](C)O[C@@H]5O[C@@H]4[C@H](C)O2)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000299812706 KG Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@H](N(C)C)[C@H](O[C@@H]2C[C@@H]4O[C@@H]5CC(=O)[C@H](C)O[C@@H]5O[C@H]4[C@H](C)O2)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000299812707 KG Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@H](N(C)C)[C@H](O[C@@H]2C[C@@H]4O[C@@H]5CC(=O)[C@H](C)O[C@@H]5O[C@H]4[C@@H](C)O2)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000299812708 KG Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@H](N(C)C)[C@H](O[C@@H]2C[C@@H]4O[C@@H]5CC(=O)[C@H](C)O[C@@H]5O[C@@H]4[C@@H](C)O2)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000299812709 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCCCCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000299812839 KG Annotated Clean N=C1NC(=N)N(OCCCCCCON2C(=N)NC(=N)N[C@H]2/C=C\c2ccccc2)[C@@H](/C=C/c2ccccc2)N1 ZINC000299812866 KG Annotated Anodyne CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC ZINC000299812883 KG Annotated Mild CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC ZINC000299812884 KG Annotated Mild CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000299812885 KG Annotated Mild CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC ZINC000299812886 KG Annotated Mild COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4 ZINC000299813239 KG Annotated Clean C=C1[C@H]([C@@]2(C)[C@H](OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@H](OC=O)[C@H](OC(=O)[C@H](OC(C)=O)[C@H](C)CC)[C@]2(C)[C@@H](c3ccoc3)CC(=O)[C@]12O ZINC000299813390 KG Annotated Mild C=C1[C@H]([C@@]2(C)[C@H](OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@H](OC=O)[C@H](OC(=O)[C@H](OC(C)=O)[C@H](C)CC)[C@]2(C)[C@@H](c3ccoc3)CC(=O)[C@@]12O ZINC000299813391 KG Annotated Mild C=C1[C@H]([C@@]2(C)[C@H](OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@H](OC=O)[C@H](OC(=O)[C@H](OC(C)=O)[C@H](C)CC)[C@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000299813392 KG Annotated Mild C=C1[C@H]([C@@]2(C)[C@H](OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@H](OC=O)[C@H](OC(=O)[C@H](OC(C)=O)[C@H](C)CC)[C@]2(C)[C@H](c3ccoc3)CC(=O)[C@@]12O ZINC000299813393 KG Annotated Mild COCOc1c2c(c(OCOC)c3c(OCOC)cccc13)C(=NNS(C)(=O)=O)C1=C2CCCC1 ZINC000299813794 KG Annotated Mild CN1CCN(CC(=O)N[C@@H]2C[C@@]3(N4CCN(C)CC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 ZINC000299813996 KG Annotated Anodyne CN1CCN(CC(=O)N[C@H]2C[C@@]3(N4CCN(C)CC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 ZINC000299813997 KG Annotated Anodyne COC(=O)[C@@H]1CC[C@H](C)[C@H](c2ccc(C)cc2)N1C(=O)c1ccc(C=NOC[C@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)cc1 ZINC000299814020 KG Annotated Mild COC(=O)[C@@H]1CC[C@H](C)[C@H](c2ccc(C)cc2)N1C(=O)c1ccc(C=NOC[C@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1 ZINC000299814021 KG Annotated Mild COC(=O)[C@@H]1CC[C@H](C)[C@H](c2ccc(C)cc2)N1C(=O)c1ccc(C=NOC[C@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]2O)cc1 ZINC000299814022 KG Annotated Mild COC(=O)[C@@H]1CC[C@H](C)[C@H](c2ccc(C)cc2)N1C(=O)c1ccc(C=NOC[C@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O)cc1 ZINC000299814023 KG Annotated Mild CO[C@]12CC[C@](C)(O1)[C@@H](OC(=O)CCc1cn(C)cn1)C[C@H]1[C@@H](C)CC[C@H](C(C)C)[C@H]1C=C2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000299814151 KG Annotated Anodyne CC(=O)NC[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](NC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000299814528 KG Annotated Anodyne CC(=O)NC[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](NC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000299814529 KG Annotated Anodyne CC(=O)NC[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000299814530 KG Annotated Anodyne CC(=O)NC[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000299814531 KG Annotated Anodyne CCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](NC(=O)OCc2ccccc2)[C@H](O)[C@@H]1O ZINC000299814694 KG Annotated Mild CCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O ZINC000299814695 KG Annotated Mild CCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](NC(=O)OCc2ccccc2)[C@H](O)[C@H]1O ZINC000299814696 KG Annotated Mild CCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O ZINC000299814697 KG Annotated Mild C[C@@H]1O[C@H](C[C@@H]2C=CCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](NC(=O)C(F)(F)F)[C@H]1O ZINC000299814960 KG Annotated Clean C[C@@H]1O[C@H](C[C@@H]2C=CCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](NC(=O)C(F)(F)F)[C@H]1O ZINC000299814962 KG Annotated Clean CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(=O)CCCCCCCCCC(=O)O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000299815078 KG Annotated Anodyne CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12O[C@@H]2CO ZINC000299815721 KG Annotated Reactive COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H](N3)[C@H]21)OCO4 ZINC000299815747 KG Annotated Clean COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H](N3)[C@@H]21)OCO4 ZINC000299815748 KG Annotated Clean CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299815860 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299815861 KG Annotated Anodyne CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@]2(O)[C@H](OC)CC(=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]132 ZINC000299815901 KG Annotated Anodyne CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@]2(O)[C@H](OC)CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@]132 ZINC000299815902 KG Annotated Anodyne CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@]2(O)[C@H](OC)CC(=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 ZINC000299815903 KG Annotated Anodyne CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)[C@]2(O)[C@H](OC)CC(=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 ZINC000299815904 KG Annotated Anodyne CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)C(C)=CC(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299816129 KG Annotated Mild CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)C(C)=CC(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O ZINC000299816168 KG Annotated Mild COc1c(C)cc2c(c1O)[C@H]1[C@@H]3[C@H]4SC[C@@]5(NCCC6=C5N[C@@H]5C=CC=C[C@@H]65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@@H](C2)N1C ZINC000299816494 KG Annotated Clean COc1c(C)cc2c(c1O)[C@H]1[C@@H]3[C@H]4SC[C@@]5(NCCC6=C5N[C@@H]5C=CC=C[C@H]65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@@H](C2)N1C ZINC000299816495 KG Annotated Clean COc1c(C)cc2c(c1O)[C@H]1[C@@H]3[C@H]4SC[C@@]5(NCCC6=C5N[C@H]5C=CC=C[C@H]65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@@H](C2)N1C ZINC000299816496 KG Annotated Clean COc1c(C)cc2c(c1O)[C@H]1[C@@H]3[C@H]4SC[C@@]5(NCCC6=C5N[C@H]5C=CC=C[C@@H]65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@@H](C2)N1C ZINC000299816497 KG Annotated Clean CO[C@H]1O[C@@H](COC(=O)NCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299816513 KG Annotated Mild CO[C@@H]1O[C@@H](COC(=O)NCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299816514 KG Annotated Mild CC(=O)O[C@H]1C[C@H]2C[C@@]3(C[C@H](O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]4(C)[C@H]13)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23C[C@H](O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@H]1C3 ZINC000299816583 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(OC(C)=O)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299818116 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCO[S@](=O)c2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299818149 KG Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C(=O)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000299818373 KG Annotated Anodyne CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OC(C)=O ZINC000299818479 KG Annotated Anodyne CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1OC(C)=O ZINC000299818482 KG Annotated Anodyne CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000299818484 KG Annotated Anodyne CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1OC(C)=O ZINC000299818486 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOS(=O)(=O)c2ccc(C)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299818783 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ncnc3ccccc23)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299819285 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000299819291 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000299819294 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000299819299 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000299819303 KG Annotated Mild CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(CN=[N+]=[N-])=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]231 ZINC000299819499 KG Annotated Clean CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(CN=[N+]=[N-])=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]231 ZINC000299819501 KG Annotated Clean CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(CN=[N+]=[N-])=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]231 ZINC000299819503 KG Annotated Clean CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(CN=[N+]=[N-])=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]231 ZINC000299819505 KG Annotated Clean CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)N2CCOCC2)[C@@H]1C)C4=O ZINC000299819555 KG Annotated Mild CNC(=O)O[C@@H]1[C@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O ZINC000299819845 KG Annotated Mild CNC(=O)[C@@H]1CC[C@@H](NC(=O)c2cnc(Nc3ccc4ncsc4n3)cc2NC2CCOCC2)CC1 ZINC000299820024 KG Annotated Anodyne O=C(Nc1ccc(NC2=NC=N[C@H]3C=C(OCCCN4CCN(CCO)CC4)C=C[C@@H]23)cc1)NC1CCCCC1 ZINC000299820545 KG Annotated Anodyne O=C(Nc1ccc(NC2=NC=N[C@H]3C=C(OCCCN4CCN(CCO)CC4)C=C[C@H]23)cc1)NC1CCCCC1 ZINC000299820553 KG Annotated Anodyne O=C(Nc1ccc(NC2=NC=N[C@@H]3C=C(OCCCN4CCN(CCO)CC4)C=C[C@@H]23)cc1)NC1CCCCC1 ZINC000299820561 KG Annotated Anodyne O=C(Nc1ccc(NC2=NC=N[C@@H]3C=C(OCCCN4CCN(CCO)CC4)C=C[C@H]23)cc1)NC1CCCCC1 ZINC000299820567 KG Annotated Anodyne Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(-c4cnn(C)c4)nc3)c3cc(F)cc(F)c23)no1 ZINC000299820992 KG Annotated Anodyne CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(CBr)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]231 ZINC000299821291 KG Annotated Reactive CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(CBr)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]231 ZINC000299821293 KG Annotated Reactive CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(CBr)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]231 ZINC000299821295 KG Annotated Reactive CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(CBr)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]231 ZINC000299821298 KG Annotated Reactive CCOC(=O)C1=C(Nc2cccc(C(=O)OCC)c2)C(=O)N(c2cccc(C(=O)OCC)c2)[C@H]1C(=O)OCC ZINC000299821636 KG Annotated Anodyne CCOC(=O)C1=C(Nc2cccc(C(=O)OCC)c2)C(=O)N(c2cccc(C(=O)OCC)c2)[C@@H]1C(=O)OCC ZINC000299821641 KG Annotated Anodyne CCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C ZINC000299821758 KG Annotated Mild C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(C[S@@](C)=O)cc2F)cn1 ZINC000299821930 KG Annotated Anodyne C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(C[S@](C)=O)cc2F)cn1 ZINC000299821931 KG Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=N[C@]3(CCN(C)C3)CNC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299822075 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=N[C@@]3(CCN(C)C3)CNC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299822079 KG Annotated Mild COc1ccc2c(COc3nc4c([nH]c(=O)n4CCCN4CCOCC4)c4ncccc34)ccnc2c1 ZINC000299822256 KG Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccc(S(=O)(=O)NC2=NCCS2)cc1 ZINC000299823010 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCNc2ccc(OC(C)=O)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299823139 KG Annotated Mild CCn1c(=O)c2c(no[n+]2[O-])n([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c1=O ZINC000299823221 KG Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)C)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299823590 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)C)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O ZINC000299823594 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)C)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O ZINC000299823598 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)C)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299823602 KG Annotated Mild CC1CCN(CCN2CCN(c3nc4cc(O)c5c(c4s3)C(=O)c3cccc(O)c3C5=O)CC2)CC1 ZINC000299823937 KG Annotated Clean CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3OC([C@@H](O)C(C)(C)O)=C[C@@H](C)[C@@H]3[C@@]12C ZINC000299824201 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3OC([C@H](O)C(C)(C)O)=C[C@@H](C)[C@@H]3[C@@]12C ZINC000299824216 KG Annotated Anodyne Cc1ccc(S(=O)(=O)Oc2ccc(NCCN3CCOCC3)c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000299824250 KG Annotated Clean CC(C)C[C@H]1CNCCN1C[C@H](Cc1ccccc1)N(C)CCN(C)CCN1CCN(C)[C@@H](Cc2ccc(O)cc2)C1 ZINC000299824586 KG Annotated Anodyne CO[C@@H]1C=C([C@@H]2C[C@H]3O[C@@]34[C@@]2(C)C[C@H](O)[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@]24C)[C@@H](OC)O1 ZINC000299825294 KG Annotated Mild CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)nc3)nc2Oc2c(F)cccc21 ZINC000299825618 KG Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299826352 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299826358 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O ZINC000299826365 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@@H]2O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O ZINC000299826373 KG Annotated Mild CO[C@@H](C[C@@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C/C=C/C=C/C(C)=C(\C)[N+](=O)[O-])[C@]1(O)[C@@H](C)C(=O)N(C)[C@]12C(=O)O[C@@H]2C ZINC000299826575 KG Annotated Anodyne CO[C@@H](C[C@@H](C)[C@@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C\C=C\C=C\C(C)=C(/C)[N+](=O)[O-])[C@]1(O)[C@@H](C)C(=O)N(C)[C@]12C(=O)O[C@@H]2C ZINC000299826582 KG Annotated Anodyne C#CCCCC[C@@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C ZINC000299827172 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](N(C)C(C)=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC ZINC000299827196 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](N(C)C(C)=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC ZINC000299827199 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](N(C)C(C)=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000299827202 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](N(C)C(C)=O)[C@@H]2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC ZINC000299827206 KG Annotated Mild CCOC(=O)CCCn1c(=O)c2c(nc(-c3ccc(OCCN(C)c4ccccn4)cc3)n2COC(=O)C(C)(C)C)n(C)c1=O ZINC000299827216 KG Annotated Anodyne CC(C)C[C@H]1CNCCN1C[C@H](Cc1ccccc1)N(C)CCN1CCN(C[C@H](Cc2ccc(O)cc2)N(C)C)CC1 ZINC000299827507 KG Annotated Anodyne CC(C)C[C@H]1CNC(=N)N1C[C@H](Cc1ccccc1)N(C)CCN1CCN(C[C@H](Cc2ccc(O)cc2)N(C)C)C1=N ZINC000299828127 KG Annotated Anodyne CSc1nc2ncnc(NCC(P(=O)(O)O)P(=O)(O)O)c2cc1-c1ccc(OC(C)C)cc1 ZINC000299828977 KG Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)CCC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OC)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O ZINC000299829265 KG Annotated Reactive CCCCCC(=O)O[C@@H]1[C@@H](CSCCNC(=S)NCCN(CCN)CCN)O[C@H](OC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC ZINC000299829353 KG Annotated Anodyne CC(=O)O[C@H]1[C@H](CC(=O)/C=C/c2cccc(NC(=O)Nc3ccccc3)c2)OC[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000299829497 KG Annotated Mild CC(C)CCCCCCCCCCC[C@@H](C)[C@@H]1OC(=O)[C@@H]([C@@H](O)C(N)=O)NC(=O)CN(C)C(=O)CC[C@H](C)NC(=O)[C@H]1C ZINC000299829581 KG Annotated Anodyne CC(C)CCCCCCCCCCC[C@@H](C)[C@@H]1OC(=O)[C@@H]([C@@H](O)C(N)=O)NC(=O)CN(C)C(=O)CC[C@@H](C)NC(=O)[C@H]1C ZINC000299829583 KG Annotated Anodyne N[C@H]1CCCC[C@H]1Nc1cccc2nc(-c3c(O)nc(N4CCOCC4)nc3N[C@@H]3CCCNC3)sc12 ZINC000299829891 KG Annotated Anodyne CN(CCOc1ccc(-c2nc3c(c(=O)n(Cc4ccccc4C#N)c(=O)n3C)n2CCCC(=O)O)cc1)c1ccccn1 ZINC000299830134 KG Annotated Mild CC(C)[C@@H]1OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(O)CC2 ZINC000299830179 KG Annotated Anodyne CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@H]1c1cc2cc(OC)ccc2n2nnnc12 ZINC000299830378 KG Annotated Mild CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@@H]1c1cc2cc(OC)ccc2n2nnnc12 ZINC000299830382 KG Annotated Mild C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(O)CC3=CC[C@]12C ZINC000299830553 KG Annotated Anodyne C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]4(O)CC3=CC[C@]12C ZINC000299830560 KG Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)CCCC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OC)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000299831497 KG Annotated Reactive CC(C)S(=O)(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1 ZINC000299831551 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO ZINC000299832396 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H]1CO ZINC000299832400 KG Annotated Mild CCOc1ccc(-n2nc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c(N)c2C#N)cc1 ZINC000299832807 KG Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299833159 KG Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299833160 KG Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299833161 KG Annotated Mild COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C(C)(C)CN4CCOCC4)cc2)CC3)cc1 ZINC000299833188 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@H](C)C[C@@H](C)C2)C[C@@H](C)C(=N/O)/C=C/C(C)=C/[C@H]1CO ZINC000299833559 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@H](C)C[C@@H](C)C2)C[C@@H](C)C(=N/O)/C=C/C(C)=C/[C@@H]1CO ZINC000299833567 KG Annotated Mild O=S(=O)(NC(=S)Nc1ccccc1)c1ccc(CCNS(=O)(=O)c2cccc3cccnc23)cc1 ZINC000299833588 KG Annotated Anodyne [N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(=O)NCCCNC(=O)c2ccc(O)c3ncccc23)cc1 ZINC000299834053 KG Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)CCC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OC)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000299834391 KG Annotated Reactive CC[C@H](C)C[C@H](C)C[C@H](C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](C)CC(=O)O ZINC000299834585 KG Annotated Anodyne CC[C@H](C)C[C@H](C)C[C@H](C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@@H](C)CC(=O)O ZINC000299834586 KG Annotated Anodyne CC[C@H](C)C[C@H](C)C[C@H](C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)CC(=O)O ZINC000299834587 KG Annotated Anodyne CC[C@H](C)C[C@H](C)C[C@H](C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@H](C)CC(=O)O ZINC000299834588 KG Annotated Anodyne N#Cc1ccc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(Oc6ccc(S(N)(=O)=O)cc6)cc54)CC3)nc2c1 ZINC000299834992 KG Annotated Mild CN(C)CCOc1ccc(C(=O)NCC(=O)NCC#N)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1 ZINC000299835144 KG Annotated Mild CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@@H]3CC(=O)O[C@@](CCl)(C3)[C@@H]2O)O[C@@H]1C ZINC000299835577 KG Annotated Reactive CCCCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)OCCCC)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299835755 KG Annotated Anodyne O=C(Cc1ccccc1)N/N=C1\C(=O)N(CC2CCCCC2)c2cc(OCCN3CCOCC3)ccc21 ZINC000299835862 KG Annotated Reactive Cc1nc2c(I)cc(I)cc2c(=O)n1-c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000299835966 KG Annotated Anodyne CC(C)C(=O)NC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000299836018 KG Annotated Anodyne COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=C(OCc3ccc(OCc5c(-c6ccccc6)no[n+]5[O-])cc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000299836314 KG Annotated Mild CC(C)C[C@@H](/C=C/CC(=O)NC1CC(C)(C)N([O])C(C)(C)C1)NC(=O)OCC[S@](=O)CC1(C)COC1 ZINC000299836382 KG Annotated Anodyne CC(C)C[C@@H](/C=C/CC(=O)NC1CC(C)(C)N([O])C(C)(C)C1)NC(=O)OCC[S@@](=O)CC1(C)COC1 ZINC000299836383 KG Annotated Anodyne COC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@@H]1c1cc2cc(Cl)ccc2n2nnnc12 ZINC000299836414 KG Annotated Mild COC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@H]1c1cc2cc(Cl)ccc2n2nnnc12 ZINC000299836415 KG Annotated Mild C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 ZINC000299836545 KG Annotated Anodyne CC(=O)Nc1ccn(Cc2cn(C[C@@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)c(=O)n1 ZINC000299838162 KG Annotated Anodyne CC(=O)Nc1ccn(Cc2cn(C[C@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)c(=O)n1 ZINC000299838163 KG Annotated Anodyne O=C(NCc1ccccc1)Nc1ccc(NC2=NC=N[C@@H]3C=C(OCCCN4CCN(CCO)CC4)C=C[C@@H]23)cc1 ZINC000299838314 KG Annotated Anodyne O=C(NCc1ccccc1)Nc1ccc(NC2=NC=N[C@@H]3C=C(OCCCN4CCN(CCO)CC4)C=C[C@H]23)cc1 ZINC000299838316 KG Annotated Anodyne O=C(NCc1ccccc1)Nc1ccc(NC2=NC=N[C@H]3C=C(OCCCN4CCN(CCO)CC4)C=C[C@H]23)cc1 ZINC000299838318 KG Annotated Anodyne O=C(NCc1ccccc1)Nc1ccc(NC2=NC=N[C@H]3C=C(OCCCN4CCN(CCO)CC4)C=C[C@@H]23)cc1 ZINC000299838320 KG Annotated Anodyne CC1(C)O[C@H](Cn2cc(Cn3ccc(O)nc3=O)nn2)[C@H]([C@@H](O)P(=O)(OCc2ccccc2)OCc2ccccc2)O1 ZINC000299838838 KG Annotated Anodyne CC1(C)O[C@@H](Cn2cc(Cn3ccc(O)nc3=O)nn2)[C@H]([C@@H](O)P(=O)(OCc2ccccc2)OCc2ccccc2)O1 ZINC000299838840 KG Annotated Anodyne Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(OCCS(=O)(=O)c3ccc([N+](=O)[O-])cc3)OCCS(=O)(=O)c3ccc([N+](=O)[O-])cc3)O2)c(O)nc1=O ZINC000299839230 KG Annotated Clean N[C@@H](CO)COc1cc(Cl)c(-c2nnc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)s2)cc1F ZINC000299839347 KG Annotated Anodyne Cn1c(=O)c2c(nc(Cl)n2Cc2cn(C[C@@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)n(C)c1=O ZINC000299840016 KG Annotated Anodyne Cn1c(=O)c2c(nc(Cl)n2Cc2cn(C[C@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)n(C)c1=O ZINC000299840017 KG Annotated Anodyne Cc1cn(Cc2cn(C[C@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)c(O)nc1=O ZINC000299840043 KG Annotated Anodyne Cc1cn(Cc2cn(C[C@@H]3OC(C)(C)O[C@H]3[C@@H](O)P(=O)(OCc3ccccc3)OCc3ccccc3)nn2)c(O)nc1=O ZINC000299840044 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN[C@@H]2[C@@H](O)CCC[C@H]2O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000299840079 KG Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN[C@@H]2[C@@H](O)CCC[C@H]2O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000299840080 KG Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC2[C@H](O)CCC[C@H]2O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000299840081 KG Annotated Mild C=C(C)[C@]1(OC(=O)/C=C\C=C\CCCCCCCCC)C[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]2[C@H]1O ZINC000299840485 KG Annotated Mild C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(C[S@@](C)=O)cc2F)cn1 ZINC000299840778 KG Annotated Anodyne C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(C[S@](C)=O)cc2F)cn1 ZINC000299840779 KG Annotated Anodyne C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(C[S@](C)(=N)=O)cc2F)cn1 ZINC000299841382 KG Annotated Anodyne C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(C[S@@](C)(=N)=O)cc2F)cn1 ZINC000299841383 KG Annotated Anodyne COC(=O)C1=C2NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O ZINC000299843015 KG Annotated Mild COC(=O)C1=C2NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O ZINC000299843016 KG Annotated Mild COC(=O)C1=C2NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O ZINC000299843017 KG Annotated Mild COC(=O)C1=C2NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O ZINC000299843018 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC ZINC000299843839 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299843959 KG Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCCN(C)C)[C@@H]1C)C4=O ZINC000299843982 KG Annotated Mild CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(CI)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]231 ZINC000299843989 KG Annotated Reactive CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(CI)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]231 ZINC000299843990 KG Annotated Reactive CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(CI)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]231 ZINC000299843991 KG Annotated Reactive CC(=O)O[C@@H]1/C=C\[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@H](O)C(CI)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]231 ZINC000299843992 KG Annotated Reactive CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000299843993 KG Annotated Mild CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC ZINC000299843994 KG Annotated Mild CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC ZINC000299843995 KG Annotated Mild CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC ZINC000299843996 KG Annotated Mild CO[C@]12CC[C@](C)(O1)[C@@H](OC(=O)CCc1cn(C)cn1)C[C@H]1[C@@H](C)CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000299844093 KG Annotated Anodyne CC[C@H](O)C[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1OC(=O)/C=C\[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](O)[C@](C)(O)CCC/C=C/[C@@H]3C[C@H](C)CO[C@]3(O)C[C@@H](O2)[C@H]1C ZINC000299844223 KG Annotated Anodyne CC[C@H](O)C[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1OC(=O)/C=C\[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](O)[C@](C)(O)CCC/C=C/[C@@H]3C[C@H](C)CO[C@@]3(O)C[C@@H](O2)[C@H]1C ZINC000299844224 KG Annotated Anodyne CC[C@H](O)C[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1OC(=O)/C=C\[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](O)[C@](C)(O)CCC/C=C/[C@@H]3C[C@H](C)CO[C@@]3(O)C[C@@H](O2)[C@@H]1C ZINC000299844225 KG Annotated Anodyne CC[C@H](O)C[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1OC(=O)/C=C\[C@](C)(O)[C@H](O)[C@H](C)[C@H](O)[C@H](O[C@@H]3C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](O)[C@](C)(O)CCC/C=C/[C@@H]3C[C@H](C)CO[C@]3(O)C[C@@H](O2)[C@@H]1C ZINC000299844226 KG Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299844265 KG Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299844266 KG Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O ZINC000299844267 KG Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O ZINC000299844268 KG Annotated Mild C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)C1 ZINC000299844307 KG Annotated Anodyne C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000299844308 KG Annotated Anodyne C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1 ZINC000299844309 KG Annotated Anodyne COC(=O)[C@H]1[C@@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2 ZINC000299844332 KG Annotated Mild COC(=O)[C@H]1[C@@H](O)[C@@H](C)[C@@H](O)[C@@](C)(O)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2 ZINC000299844333 KG Annotated Mild COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2 ZINC000299844334 KG Annotated Mild COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=C[C@](C)(O)[C@H](O)[C@H](C)[C@H]1O ZINC000299844335 KG Annotated Mild COC(=O)[C@@H]1[C@H](O)[C@H](C)C(=O)[C@H](C)/C=C\C=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=C[C@](C)(O)[C@H](O)[C@@H](C)[C@H]1O ZINC000299844353 KG Annotated Mild COC(=O)[C@@H]1[C@H](O)[C@H](C)C(=O)[C@H](C)/C=C\C=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=C[C@](C)(O)[C@H](O)[C@H](C)[C@H]1O ZINC000299844354 KG Annotated Mild COC(=O)[C@H]1[C@@H](O)[C@@H](C)[C@@H](O)[C@@](C)(O)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=C/C=C\[C@@H](C)C(=O)[C@@H](C)[C@H]1O)OCO2 ZINC000299844355 KG Annotated Mild COC(=O)[C@H]1[C@@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=C/C=C\[C@@H](C)C(=O)[C@@H](C)[C@H]1O)OCO2 ZINC000299844356 KG Annotated Mild CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C\C=C\C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000299844376 KG Annotated Mild CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C\C=C\C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000299844377 KG Annotated Mild CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C\C=C\C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000299844378 KG Annotated Mild CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C\C=C\C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000299844379 KG Annotated Mild CC(=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)C(C)(C)[C@@H]1CC3 ZINC000299844763 KG Annotated Anodyne CC(=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)C(C)(C)[C@@H]1CC3 ZINC000299844764 KG Annotated Anodyne CCc1[nH]c2nc(Sc3ccc4c(N5CC[C@@H](N)C5)nc(C(=O)O)nc4c3)nc(N3CC[C@H](N)C3)c2c1Cl ZINC000299844826 KG Annotated Anodyne CCOCCOCCOCCOC(=O)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OCCOCCOCCOCC)[C@H]1c1ccc(O)cc1 ZINC000299845293 KG Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000299845353 KG Annotated Mild COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@@H]1CCCC(=O)[C@H]13 ZINC000299845466 KG Annotated Anodyne O=C(CO)O[C@@H]1CC[C@@H](N2CCN(C(=O)c3nc4c(C(F)(F)F)cc(C5CC5)cn4c3Cl)CC2=O)CC1 ZINC000299845628 KG Annotated Anodyne CCCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@H]2OC[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3OCC(=O)c3ccccc3)[C@H]2OC(C)=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000299845832 KG Annotated Anodyne CCCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@H]2OC[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3OCC(=O)c3ccccc3)[C@H]2OC(C)=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000299845833 KG Annotated Anodyne O=C(O)COCC(=O)O[C@@H]1CC[C@@H](N2CCN(C(=O)c3nc4c(C(F)(F)F)cc(C5CC5)cn4c3Cl)CC2=O)CC1 ZINC000299845937 KG Annotated Anodyne CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CCC2)CO1 ZINC000299847052 KG Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/C=N/[C@H](C(=O)O)C(C)C)OC(C)=O)ccc2c1 ZINC000299847324 KG Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](/C=N/[C@H](C(=O)O)C(C)C)OC(C)=O)ccc2c1 ZINC000299847327 KG Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N/[C@H](C(=O)O)C(C)C)OC(C)=O)ccc2c1 ZINC000299847330 KG Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N/[C@H](C(=O)O)C(C)C)OC(C)=O)ccc2c1 ZINC000299847331 KG Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N/[C@@H](Cc3ccc(O)c(O)c3)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847699 KG Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/C=N/[C@@H](Cc3ccc(O)c(O)c3)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847700 KG Annotated Mild COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](/C=N/[C@@H](Cc3ccc(O)c(O)c3)C(=O)O)OC(C)=O)ccc2c1 ZINC000299847702 KG Annotated Mild C=C(C)[C@@H](O)[C@H](O)C[C@@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@]13C ZINC000299848151 KG Annotated Mild C=C(C)[C@@H](O)[C@H](O)C[C@@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@]13C ZINC000299848154 KG Annotated Mild C=C(C)[C@@H](O)[C@H](O)C[C@@H](C)[C@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@]13C ZINC000299848158 KG Annotated Mild C=C(C)[C@@H](O)[C@H](O)C[C@@H](C)[C@H]1CC[C@]23C[C@]12CC[C@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@]13C ZINC000299848161 KG Annotated Mild COCCOCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)CC(=O)N([C@H](C)c3nc(cs3)/C=C/C=C/C1=O)[S@]2=O ZINC000299848221 KG Annotated Mild COCCOCCOCCOCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)CC(=O)N([C@H](C)c3nc(cs3)/C=C/C=C/C1=O)[S@@]2=O ZINC000299848224 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299848295 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299848301 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299848307 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299848312 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299848318 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299848324 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@]23C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299848330 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@@H]3CC[C@]45C[C@]4(CC[C@H]5[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@@]32C)[C@@H](O)[C@H](O)[C@H]1O ZINC000299848335 KG Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)N[C@H]5CCSC5=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000299848435 KG Annotated Anodyne C/C=C/C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C\C=C\C=C(/C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1(C)C ZINC000299848879 KG Annotated Mild C/C=C/C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C\C=C\C=C(/C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C1(C)C ZINC000299848883 KG Annotated Mild C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H]1C[C@@H](O)[C@@H](CO)O[C@H]1[C@@H]3C ZINC000299848884 KG Annotated Mild C/C=C/C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C\C=C\C=C(/C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000299848886 KG Annotated Mild C/C=C/C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C\C=C\C=C(/C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)C1(C)C ZINC000299848889 KG Annotated Mild C=C1C(=O)[C@@]23[C@@H](OC(C)=O)C[C@@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@]4(C)[C@H]2C[C@@H](OC(C)=O)[C@H]1[C@@H]3OC(C)=O ZINC000299848928 KG Annotated Mild C=C1C(=O)[C@@]23[C@@H](OC(C)=O)C[C@@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@]4(C)[C@@H]2C[C@@H](OC(C)=O)[C@H]1[C@@H]3OC(C)=O ZINC000299848929 KG Annotated Mild C=C1C(=O)[C@@]23[C@@H](OC(C)=O)C[C@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@]4(C)[C@H]2C[C@@H](OC(C)=O)[C@H]1[C@@H]3OC(C)=O ZINC000299848930 KG Annotated Mild COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(\C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/[C@@H](O)[C@H](O)[C@@H](C)[C@H]1OC(C)=O ZINC000299848931 KG Annotated Mild C=C(CN1C[C@H]2C[C@](C(=O)OC)(c3cc4ccccc4[nH]3)[C@H]1[C@@H](OC)[C@@H]2OC)S(=O)(=O)c1ccccc1 ZINC000299849109 KG Annotated Mild C=C(CN1C[C@H]2C[C@](C(=O)OC)(c3cc4ccccc4[nH]3)[C@H]1[C@@H](OC)[C@H]2OC)S(=O)(=O)c1ccccc1 ZINC000299849110 KG Annotated Mild CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CCC(=O)O)[C@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(=O)CCC(=O)O)[C@H](C)C[C@@H]3CC=O)O[C@@H]2C)C[C@@]1(C)O ZINC000299849212 KG Annotated Mild CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000299849890 KG Annotated Anodyne Cc1cc(S(N)(=O)=O)ccc1NC(=O)CN1CCC(Nc2nccc(Oc3c(C)cc(C#N)cc3C)n2)CC1 ZINC000299850174 KG Annotated Mild C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)COC(=O)CN1CCCC1 ZINC000299850611 KG Annotated Mild C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)COC(=O)Cn1ccnc1 ZINC000299852693 KG Annotated Mild C[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)CC[C@]2(O)CC[C@@]3(CC[C@H]4[C@@H]5C=CC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]43C)O2)[C@@H]1O ZINC000299853465 KG Annotated Mild C[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@H](OC(=O)CC[C@]2(O)CC[C@@]3(CC[C@H]4[C@@H]5C=CC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]43C)O2)[C@@H]1O ZINC000299853466 KG Annotated Mild C/C(=C/CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)C(=O)O ZINC000299853725 KG Annotated Anodyne C/C(=C\CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)C(=O)O ZINC000299853726 KG Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](CO)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O ZINC000299853842 KG Annotated Mild C/C(=C/CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)CO ZINC000299854138 KG Annotated Anodyne C/C(=C\CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)CO ZINC000299854139 KG Annotated Anodyne CC(=O)Nc1csc(-c2cnc(/C=C(\C)C[C@@H]3OC[C@H](C[C@H]4O[C@@H]4[C@H](C)[C@@H](C)O)[C@@H](O)[C@@H]3O)o2)c1 ZINC000299854611 KG Annotated Anodyne CC(=O)Nc1csc(-c2cnc(/C=C(/C)C[C@@H]3OC[C@H](C[C@H]4O[C@@H]4[C@H](C)[C@@H](C)O)[C@@H](O)[C@@H]3O)o2)c1 ZINC000299854615 KG Annotated Anodyne CN(C)/C=N/N=C/c1cn(S(=O)(=O)c2ccc(I)cc2)c2cccc([N+](=O)[O-])c12 ZINC000299855031 KG Annotated Mild CC(=O)NC[C@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3N(C(=O)OC(C)(C)C)C[C@@H]12 ZINC000299855957 KG Annotated Anodyne CC(=O)NC[C@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3N(C(=O)OC(C)(C)C)C[C@H]12 ZINC000299855958 KG Annotated Anodyne CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3N(C(=O)OC(C)(C)C)C[C@H]12 ZINC000299855959 KG Annotated Anodyne CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3N(C(=O)OC(C)(C)C)C[C@@H]12 ZINC000299855960 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](c3cccc([N+](=O)[O-])c3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000299855986 KG Annotated Bother COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@@H](c3cccc([N+](=O)[O-])c3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000299855987 KG Annotated Bother O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 ZINC000299856170 KG Annotated Bother COc1cc(OC)c2c(=O)c(OCC(=O)N/N=C/c3ccc[nH]3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 ZINC000299859065 KG Annotated Reactive COc1ccc(CC(=O)N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)cc1 ZINC000299859365 KG Annotated Bother COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@@H](CN3CCNCC3)O5)ccc2OC)c1 ZINC000299861387 KG Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)[C@H](CN3CCNCC3)O5)ccc2OC)c1 ZINC000299861388 KG Annotated Anodyne O=C1N=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S/C1=C/c1coc2ccccc2c1=O ZINC000299861397 KG Annotated Clean COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](c3ccccc3[N+](=O)[O-])OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000299861644 KG Annotated Bother COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@@H](c3ccccc3[N+](=O)[O-])OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000299861646 KG Annotated Bother COc1cc(-c2cc(COCc3cn(Cc4cc(C)cnc4N4CCOCC4)nn3)on2)cc(OC)c1OC ZINC000299861648 KG Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000299862683 KG Annotated Mild Cc1nc(C(=O)N[C@@H](CCCNC2=NCCCN2)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc2ccsc2)C(N)=O)CC(C)C)nn1-c1cc(Cl)cc(Cl)c1 ZINC000299863030 KG Annotated Anodyne COc1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)c(C(=O)Nc2ccc(N3CCOCC3=O)cc2)c1 ZINC000299863401 KG Annotated Anodyne O=C(c1ccccc1[N+](=O)[O-])N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 ZINC000299864528 KG Annotated Bother COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Nc2ccc3c(c2)NCCO3)C(C)C)ccc1OC ZINC000299864827 KG Annotated Anodyne COc1cc(C2=NO[C@@H](COCc3cn(Cc4cc(C)cnc4N4CCSCC4)nn3)C2)cc(OC)c1OC ZINC000299865734 KG Annotated Anodyne COc1cc(C2=NO[C@H](COCc3cn(Cc4cc(C)cnc4N4CCSCC4)nn3)C2)cc(OC)c1OC ZINC000299865735 KG Annotated Anodyne CN1CCN(CCOc2cnc(-c3cccc(Cn4nc(-n5ccc6ccc(F)cc65)ccc4=O)c3)nc2)CC1 ZINC000299866742 KG Annotated Anodyne CC[C@@H](C)[C@@H](C(=O)N1CCN(C(=O)[C@H]([C@H](C)CC)N2C(=O)c3ccccc3C2=O)CC1)N1C(=O)c2ccccc2C1=O ZINC000299867030 KG Annotated Anodyne O=C1Nc2ccc(I)cc2[C@]12c1c(O)nc(O)nc1Nc1[nH]nc(-c3ccccc3)c12 ZINC000299867206 KG Annotated Anodyne O=C1Nc2ccc(I)cc2[C@@]12c1c(O)nc(O)nc1Nc1[nH]nc(-c3ccccc3)c12 ZINC000299867208 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](c3ccc([N+](=O)[O-])cc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000299868659 KG Annotated Bother COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@@H](c3ccc([N+](=O)[O-])cc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000299868660 KG Annotated Bother COC[C@H]1CC[C@@H]2C1=C[C@@]1(C)CCC(C(C)C)=C1[C@@H](O[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C ZINC000299870081 KG Annotated Anodyne CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000299872515 KG Annotated Mild in-man C=C1[C@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](OC(C)=O)[C@@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000299873107 KG Annotated Mild C=C1[C@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](OC(C)=O)[C@@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@@]12O ZINC000299873108 KG Annotated Mild C=C1[C@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](OC(C)=O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000299873109 KG Annotated Mild C=C1[C@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](OC(C)=O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@@]12O ZINC000299873110 KG Annotated Mild CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299873698 KG Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299873699 KG Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299873700 KG Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000299873701 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299873749 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299873750 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299873751 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000299873801 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000299873802 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000299873803 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000299873811 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000299873812 KG Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299873846 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](CC(C)C)C(=O)N2 ZINC000299874059 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000299874109 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000299874110 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1[C@H](C)CC ZINC000299874239 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299874240 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@H](C)O)OCC ZINC000299874457 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@H](C)O)OCC ZINC000299874458 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000299874566 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000299874567 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](C)CO)OCC ZINC000299874641 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](C)CO)OCC ZINC000299874642 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000299874701 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000299874702 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000299875011 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000299875012 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000299875116 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000299875117 KG Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@H](C)CN(C)C ZINC000299875319 KG Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H](C)CN(C)C ZINC000299875320 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)C2=O ZINC000299875566 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)C2=O ZINC000299875567 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299875658 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299875659 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)Cc2ccccc2OC)C1 ZINC000299875703 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)Cc2ccccc2OC)C1 ZINC000299875704 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3ccco3)C2)c1 ZINC000299875851 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3ccco3)C2)c1 ZINC000299875852 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3ccco3)C2)c1 ZINC000299875853 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3ccco3)C2)c1 ZINC000299875854 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000299875872 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCSC)C(=O)N2 ZINC000299875988 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCSC)C(=O)N2 ZINC000299875989 KG Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@@H](C)O)cc1OC ZINC000299876035 KG Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@H](C)O)cc1OC ZINC000299876036 KG Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@H](C)O)cc1OC ZINC000299876037 KG Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC ZINC000299876038 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000299876249 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000299876250 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000299876251 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000299876252 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000299876284 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000299876285 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC ZINC000299876385 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC ZINC000299876386 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC ZINC000299876387 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1OC ZINC000299876695 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1OC ZINC000299876696 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299876702 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299876703 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000299876762 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000299876763 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000299876764 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000299876949 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000299876950 KG Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@H](O)c1ccccc1 ZINC000299877026 KG Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@@H](O)c1ccccc1 ZINC000299877027 KG Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000299877069 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 ZINC000299877109 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 ZINC000299877110 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000299877322 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000299877323 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000299877390 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000299877391 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299877421 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299877422 KG Annotated Anodyne CN(CCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1)c1ccccc1 ZINC000299877611 KG Annotated Anodyne CN(CCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1)c1ccccc1 ZINC000299877612 KG Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299877833 KG Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299877834 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299877851 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299877852 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000299877882 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000299877883 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000299877884 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c(OC)c1OC ZINC000299877909 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c(OC)c1OC ZINC000299877910 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c(OC)c1OC ZINC000299877911 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299877936 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000299878013 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000299878014 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299878189 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299878190 KG Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC ZINC000299878233 KG Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC ZINC000299878234 KG Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC ZINC000299878235 KG Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC ZINC000299878236 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000299878324 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000299878325 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2SC)C1 ZINC000299878492 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2SC)C1 ZINC000299878493 KG Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000299878502 KG Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1)c1ccccc1 ZINC000299878503 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000299878527 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000299878528 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC ZINC000299878529 KG Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN)c1ccccc1 ZINC000299878686 KG Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN)c1ccccc1 ZINC000299878687 KG Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000299878743 KG Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299878744 KG Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000299878745 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000299878829 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299878830 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000299878853 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000299878854 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@@H](C)C(=O)N2 ZINC000299879218 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@@H](NC[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)[C@@H](O)[C@@H](C)O1 ZINC000299879328 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@@H](NC[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)[C@@H](O)[C@@H](C)O1 ZINC000299879329 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@@H](NC[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]23)[C@@H](O)[C@@H](C)O1 ZINC000299879330 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@@H](NC[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]32)[C@@H](O)[C@@H](C)O1 ZINC000299879331 KG Annotated Clean CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299879457 KG Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299879458 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C(C)C ZINC000299879471 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C(C)C ZINC000299879472 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 ZINC000299879495 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 ZINC000299879496 KG Annotated Anodyne C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299879531 KG Annotated Anodyne C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000299879532 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O)OCC ZINC000299879563 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O)OCC ZINC000299879564 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O)OCC ZINC000299879565 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000299879657 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 ZINC000299879658 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN ZINC000299880064 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN ZINC000299880065 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000299880073 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000299880074 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000299880075 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000299880076 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000299880142 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000299880143 KG Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000299880537 KG Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000299880538 KG Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000299880621 KG Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000299880622 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC ZINC000299880801 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC ZINC000299880802 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN ZINC000299880885 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCCN ZINC000299880886 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCSC)C(=O)N2 ZINC000299880922 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCSC)C(=O)N2 ZINC000299880923 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 ZINC000299880935 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1 ZINC000299880936 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1 ZINC000299880937 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299880982 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299880983 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C)OCC ZINC000299881159 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C)OCC ZINC000299881160 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299881255 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299881256 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000299881443 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000299881444 KG Annotated Anodyne C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000299881504 KG Annotated Anodyne C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 ZINC000299881505 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299881590 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000299881591 KG Annotated Anodyne COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1OC ZINC000299881592 KG Annotated Anodyne COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1OC ZINC000299881593 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000299881711 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000299881712 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000299881713 KG Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc(Br)ccc2F)C1 ZINC000299881785 KG Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2cc(Br)ccc2F)C1 ZINC000299881786 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000299881840 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000299881841 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC ZINC000299881930 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC ZINC000299881931 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC ZINC000299881932 KG Annotated Anodyne O=C(NCCC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O)OCc1ccccc1 ZINC000299882279 KG Annotated Anodyne O=C(NCCC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O)OCc1ccccc1 ZINC000299882280 KG Annotated Anodyne O=C(NCCC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O)OCc1ccccc1 ZINC000299882281 KG Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC ZINC000299882369 KG Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC ZINC000299882370 KG Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC ZINC000299882371 KG Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC ZINC000299882372 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCCN ZINC000299882395 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCCCN ZINC000299882396 KG Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000299882517 KG Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000299882518 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299882584 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299882585 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299882586 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299882647 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299882648 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000299882779 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000299882780 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299882787 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299882788 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299882856 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299882857 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000299882858 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000299882896 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000299882897 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000299882965 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000299882966 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000299882997 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299883044 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000299883045 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299883046 KG Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299883115 KG Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000299883116 KG Annotated Anodyne CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1)C(=O)c1ccccc1 ZINC000299883239 KG Annotated Anodyne CN(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1)C(=O)c1ccccc1 ZINC000299883240 KG Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2CCCCN)cc1 ZINC000299883250 KG Annotated Anodyne CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2CCCCN)cc1 ZINC000299883251 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000299883338 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299883339 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299883340 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1OC ZINC000299883525 KG Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O ZINC000299883756 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299883757 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O ZINC000299883758 KG Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@@H]2CC[C@H](O)O[C@@H]2C)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O ZINC000299883759 KG Annotated Mild COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000299883799 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000299883800 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000299883801 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000299884082 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000299884083 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299884148 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299884149 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000299884234 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000299884235 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299884453 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299884454 KG Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1OC ZINC000299884593 KG Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1OC ZINC000299884594 KG Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC ZINC000299884734 KG Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c([N+](=O)[O-])cc1OC ZINC000299884735 KG Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c([N+](=O)[O-])cc1OC ZINC000299884736 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000299884750 KG Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000299884961 KG Annotated Clean CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1)OCC ZINC000299885106 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1)OCC ZINC000299885107 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000299885151 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 ZINC000299885152 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000299885175 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(C)=O)C2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000299885176 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000299885345 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000299885346 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299885372 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299885373 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299885374 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cccnc3SC)C2)c1 ZINC000299885375 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299885490 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299885532 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299885533 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](CCCCN)C(=O)N2 ZINC000299885696 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@@H](CCCCN)C(=O)N2 ZINC000299885697 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000299885706 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299885850 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299885851 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000299886028 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000299886029 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000299886071 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299886072 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@@H](C)CC ZINC000299886075 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000299886076 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000299886192 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000299886193 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC ZINC000299886233 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCSC ZINC000299886234 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000299886248 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000299886249 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000299886250 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000299886329 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000299886330 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000299886393 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000299886394 KG Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299886405 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000299886611 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000299886612 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C(C)C ZINC000299886642 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C(C)C ZINC000299886643 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC)OCC ZINC000299886672 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC)OCC ZINC000299886673 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC)OCC ZINC000299886674 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC)OCC ZINC000299886675 KG Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)[C@H]1Cc1ccc(O)cc1 ZINC000299886775 KG Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299886882 KG Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000299886883 KG Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299886898 KG Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000299886899 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299887012 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299887013 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299887014 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299887015 KG Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)c1 ZINC000299887102 KG Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)c1 ZINC000299887103 KG Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)c1 ZINC000299887104 KG Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)c1 ZINC000299887105 KG Annotated Anodyne COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000299887122 KG Annotated Anodyne COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000299887123 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000299887191 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000299887192 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000299887289 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000299887290 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000299887291 KG Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299887357 KG Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000299887358 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000299887635 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)ccc1OC ZINC000299887883 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)ccc1OC ZINC000299887884 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cc(OC)ccc1OC ZINC000299887885 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C ZINC000299887895 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C ZINC000299887896 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000299887925 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000299887926 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000299887927 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000299887928 KG Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@H](C(=O)NCCN2CCOCC2)[C@@H]2CC=CCC2)[C@H]1Cc1ccc(O)cc1 ZINC000299888035 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000299888143 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000299888144 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000299888145 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 ZINC000299888146 KG Annotated Anodyne C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000299888184 KG Annotated Anodyne C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@H](C)CC ZINC000299888185 KG Annotated Anodyne C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000299888186 KG Annotated Anodyne C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@H](C)CC ZINC000299888187 KG Annotated Anodyne NC(=O)C1(N2CCCCC2)CCN(C(=O)C2CCC(Cn3c(=S)[nH]c4ccccc4c3=O)CC2)CC1 ZINC000003010338 KG Annotated Anodyne COc1ccc(S(=O)(=O)N/N=c2/oc3c(OC)cccc3cc2S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000003037807 KG Annotated Anodyne NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003186930 KG Annotated Mild COC1=C/C(=C/NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C=C(Br)C1=O ZINC000003238129 KG Annotated Reactive CN(c1ccc(OCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000003255221 KG Annotated Bother CC(C)(CO)c1cc2cc(NC(=O)C3(c4cccc5c4OC(F)(F)O5)CC3)c(F)cc2n1C[C@H](O)CO ZINC000301054874 KG Annotated Anodyne CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 ZINC000030690488 KG Annotated Anodyne in-man C[C@H]1O[C@H](C)[C@@H](O)C2=C1C(=O)c1c(O)cc(O)c(-c3c4c(c(O)c5c(O)cc(O)cc35)[C@@H](C)O[C@H](C)[C@H]4O)c1C2=O ZINC000030724543 KG Annotated Mild in-vitro CC(C)C[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O ZINC000030727459 KG Annotated Anodyne in-vitro CC(C)C[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O ZINC000030727464 KG Annotated Anodyne in-vitro CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O ZINC000030727469 KG Annotated Anodyne in-vitro CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1CO ZINC000030729512 KG Annotated Mild in-vitro CC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@](O)(CCN)[C@@H](C[C@@H](O)/C=C\C=C/C1CCCCC1)OP(=O)(O)O ZINC000030729551 KG Annotated Anodyne in-vitro C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000306146418 KG Annotated Mild C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000306146419 KG Annotated Mild C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000306146420 KG Annotated Mild C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)n(C)ccc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000306146833 KG Annotated Mild C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)c3c(O)n(C)ccc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000306146834 KG Annotated Mild C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)c3c(O)n(C)ccc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000306146835 KG Annotated Mild C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)n(C)ccc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000306146836 KG Annotated Mild CC(=O)O[C@@H]1[C@H](C)O[C@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=C(C)C[C@]2(O)C[C@@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C\C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O ZINC000306146901 KG Annotated Mild CC(=O)O[C@@H]1[C@H](C)O[C@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=C(C)C[C@]2(O)C[C@@H]4O)C[C@@H]1OC(=O)/C=C/C=C/C=C/C=C\C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O ZINC000306146902 KG Annotated Mild CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N[C@H]3[C@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@@]3(O)C(=O)OC)C2)C1 ZINC000306147238 KG Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N[C@@H]3[C@](O)(C(=O)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@@]43[C@@H]65)C2)C1 ZINC000306147239 KG Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N[C@H]3[C@@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@@]3(O)C(=O)OC)C2)C1 ZINC000306147240 KG Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N[C@H]3[C@]45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@@]3(O)C(=O)OC)C2)C1 ZINC000306147241 KG Annotated Anodyne CC(=O)O[C@H]1/C=C\[C@@](C)(O)C(=O)[C@H](C)C/C=C\[C@@H]2[C@@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000031261455 KG Annotated Anodyne CC(=O)O[C@H]1/C=C/[C@@](C)(O)C(=O)[C@H](C)C/C=C\[C@@H]2[C@@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000031261459 KG Annotated Anodyne CC(=O)O[C@H]1/C=C/[C@@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]2[C@@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]132 ZINC000031261462 KG Annotated Anodyne COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1O ZINC000031460312 KG Annotated Mild CC(C)OCC1=C2C=C[C@@H](CCCOC(=O)CN(C)C)CC2=c2c1c1c(c3c2=CN=C3)C2=CC(=O)CCC2=N1 ZINC000031597285 KG Annotated Mild investigational CC(C)OCC1=C2C=C[C@H](CCCOC(=O)CN(C)C)CC2=c2c1c1c(c3c2=CN=C3)C2=CC(=O)CCC2=N1 ZINC000031597289 KG Annotated Mild investigational N#[N+]/C(=C(\O)OCC#CCO/C(O)=C(\[N+]#N)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000031853602 KG Annotated Anodyne N#[N+]/C(=C(\O)OCC#CCO/C(O)=C(/[N+]#N)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000031853604 KG Annotated Anodyne N#[N+]/C(=C(/O)OCC#CCO/C(O)=C(\[N+]#N)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000031853607 KG Annotated Anodyne Cc1ccc([C@@]2(O)CS/C(=N\C34CC5CC(CC(C5)C3)C4)N2C(P(=O)(O)O)P(=O)(O)O)cc1 ZINC000031898455 KG Annotated Mild CCCCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N/NC1=c2cc(Br)ccc2=NC1=O ZINC000031905251 KG Annotated Bother O=C(NCc1cccs1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000032086632 KG Annotated Anodyne O=C(NCc1ccccc1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000032086658 KG Annotated Anodyne CC(C)OC(=O)[C@@H](C)N[P@@](=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)Oc1ccccc1 ZINC000032087478 KG Annotated Anodyne CC(C)OC(=O)[C@H](C)N[P@@](=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)Oc1ccccc1 ZINC000032087483 KG Annotated Anodyne CC(C)OC(=O)[C@@H](C)N[P@](=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)Oc1ccccc1 ZINC000032087487 KG Annotated Anodyne CC(C)OC(=O)[C@H](C)N[P@](=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)Oc1ccccc1 ZINC000032087491 KG Annotated Anodyne CC1=C(CCC(=O)O)C2=N/C1=C\c1[nH]c(c(C)c1CCC(=O)O)C[C@H]1N=C(/C=c3\[nH]/c(c(CC(=O)O)c3CCC(=O)O)=C\2)C(CCC(=O)O)=C1C ZINC000032786987 KG Annotated Anodyne in-man endogenous C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35[C@@H](O)C[C@]12C ZINC000328577257 KG Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(C)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000033363647 KG Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(C)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000033363654 KG Annotated Anodyne NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cccc(-n3c(S)nc4cc(Cl)ccc4c3=O)c2)CC1 ZINC000033596238 KG Annotated Anodyne CSc1sc(C(=O)N2CCC3(CCN(C(=O)CNC(=O)c4ccco4)CC3)C2)c2c1C(=O)CCC2 ZINC000033617487 KG Annotated Anodyne C[C@@H](CC(=O)C[C@](C)(O)C1=C[C@@H](O)[C@@]2(C)[C@]34O[C@H]3C[C@H]3C(C)(C)C(=O)CC[C@]3(C)C4=CC(=O)[C@]12C)C(=O)O ZINC000033818839 KG Annotated Anodyne Cc1csc(NC(=O)c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)n1 ZINC000033820022 KG Annotated Anodyne COC(=O)C[C@@](O)(CCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000033830630 KG Annotated Anodyne CC[C@@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000033831218 KG Annotated Anodyne in-man CC[C@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000033831219 KG Annotated Anodyne in-man CC[C@@H](C)[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000033831220 KG Annotated Anodyne in-man CC[C@H](C)[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000033831221 KG Annotated Anodyne in-man biogenic CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C ZINC000033832135 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C/[C@H](C)COC(=O)N[C@@H](C)C(=O)C/C=C/[C@H]2C)cc1 ZINC000033943462 KG Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000034038780 KG Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000034038781 KG Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000034038782 KG Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 ZINC000034038783 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@@H](C)[C@H]1C)OCO3 ZINC000034073114 KG Annotated Anodyne CCCn1c(-c2ccc(F)cc2)nc2c(N3CCN(Cc4nc(OC)cc(OC)n4)CC3)nc(C)nc21 ZINC000034121904 KG Annotated Anodyne CCOC(=O)[C@@H]1CCCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N(C)c4cc(C)ccc4C)cc3c2=O)C1 ZINC000034138817 KG Annotated Anodyne CCOC(=O)[C@H]1CCCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N(C)c4cc(C)ccc4C)cc3c2=O)C1 ZINC000034138818 KG Annotated Anodyne COc1cc(F)c2nccc([C@@H](O)CN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1 ZINC000034272805 KG Annotated Anodyne CN(C)CCNc1ccc(NCCN2CCCC[C@@H]2CCl)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000034587899 KG Annotated Reactive CN(C)CCNc1ccc(NCCN2CCCC[C@H]2CCl)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000034587900 KG Annotated Reactive CC[C@@H]1/C=C/[C@H](O)[C@H](C)OC(=O)/C(C)=C/CC(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)CC1)C2=O ZINC000034773487 KG Annotated Mild CCCCCCC[C@@H](C(=O)NC(C)(C)C)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1 ZINC000034801915 KG Annotated Mild CCCCCCC[C@H](C(=O)NC(C)(C)C)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1 ZINC000034801916 KG Annotated Mild CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1 ZINC000034804804 KG Annotated Anodyne CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1 ZINC000034804808 KG Annotated Anodyne CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(N3C(=O)COCc4ccccc43)CC2)C1 ZINC000034804918 KG Annotated Anodyne CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)CN2CCC(N3C(=O)COCc4ccccc43)CC2)C1 ZINC000034804922 KG Annotated Anodyne O=C(NCCO)C1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)no2)CC1 ZINC000034891562 KG Annotated Anodyne CC(C)CN(NC(=O)c1cc2cccc(CN3CCN(C)CC3)c2o1)c1nc(C#N)ncc1Br ZINC000034891666 KG Annotated Reactive COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1COc1c(OC)ccc(F)c1F ZINC000034894478 KG Annotated Anodyne CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@]3(C2)OC(=O)N(CC)C3=O)CC1 ZINC000034946610 KG Annotated Anodyne CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)OC(=O)N(CC)C3=O)CC1 ZINC000034946612 KG Annotated Anodyne CC[C@@H](C1=N[C@H]2CC(=O)O[C@@]2(COc2c(F)c(F)cc(F)c2F)O1)n1cccc(NC(=O)OC)c1=O ZINC000034983285 KG Annotated Anodyne COc1ccc(C(N)=O)cc1NC(=O)c1ccc2c(=O)n(-c3ccc(OC)c(OC)c3)c(S)nc2c1 ZINC000003632159 KG Annotated Anodyne Cc1cc(NC(=O)c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)on1 ZINC000003648868 KG Annotated Anodyne COc1cc(F)c2nccc([C@@H](O)CN3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1 ZINC000003817077 KG Annotated Anodyne COc1ccc(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)c(C(=O)NO)c1OC ZINC000003817594 KG Annotated Anodyne Cc1nc(N)sc1S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1 ZINC000003838289 KG Annotated Anodyne Cc1noc(C)c1S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1 ZINC000003838295 KG Annotated Anodyne CCCCS(=O)(=O)N[C@H](CCCc1ccc2c(c1)c(=O)n(CCC1CCNCC1)c(=O)n2Cc1ccccc1)C(=O)O ZINC000003842591 KG Annotated Anodyne CC(C)C[C@H]1C(=O)N2c3ccccc3[C@@](O)(C[C@@H]3NC(=O)c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2N1O ZINC000003842636 KG Annotated Anodyne CCOc1cc2nc(N3CCOCC3)nc(N3CCC(n4c(=O)c5cc(C)ccc5n(C)c4=O)CC3)c2cc1OCC ZINC000003842921 KG Annotated Anodyne in-vitro CC1=C[C@@H](C(=O)NCC2CCC(C(=N)N)CC2)n2c(=O)n(CC(c3ccccc3)c3ccccc3)c(=O)n2C1 ZINC000003870745 KG Annotated Anodyne COC(=O)[C@]1(C)Nc2c(O)cc3c(c2C1=O)[C@H](C)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000003872392 KG Annotated Anodyne in-vitro COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](COC(=O)NCCC(C)C)C2)cc(OC)c1OC ZINC000003914870 KG Annotated Anodyne CC[C@@H](C)CNC(=O)OC[C@@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000003914872 KG Annotated Anodyne CC(=O)N[C@H](CS(=O)(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C ZINC000003915848 KG Annotated Anodyne CCCc1nc(-c2cccnc2)cn2c(CC(=O)N[C@@H](CC3CCCCC3)C(=O)C(F)(F)C(=O)NCC)nnc12 ZINC000003920675 KG Annotated Anodyne O=C(Nc1ccc(C(=O)O)cc1)OCc1cn(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2C(F)(F)F)cn1 ZINC000003922786 KG Annotated Anodyne O=C(NC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1 ZINC000003922902 KG Annotated Anodyne COC(=O)[C@]1(C)Nc2c(O)cc3c(c2C1=O)C[C@H](Br)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000003924556 KG Annotated Reactive CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 ZINC000003925301 KG Annotated Anodyne CC(=O)c1cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)c(O)c(C(=O)O)c2c1=O ZINC000003926314 KG Annotated Clean CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](NC(=O)OC)Cc2ccccc21)C(C)C ZINC000003929206 KG Annotated Anodyne O=C(O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2[C@@H](C(=O)O[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)[C@@H]1c1ccc(O)c(O)c1 ZINC000003931249 KG Annotated Clean in-man COC(=O)c1nc(Cl)c(N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)[C@H]2CCOC2)nc1N ZINC000003931516 KG Annotated Anodyne NC(=O)CN(CCc1ccc(O)cc1)C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNCC(c1ccccc1)c1ccccc1 ZINC000003935480 KG Annotated Anodyne Cn1c(N=C2NC3(c4ccccn4)NC(=Nc4nc5ccccc5n4C)NC3(c3ccccn3)N2)nc2ccccc21 ZINC000003937230 KG Annotated Mild CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCCCS(C)(=O)=O)c(C(C)C)c23)c(F)cc1F ZINC000003938408 KG Annotated Anodyne CN(C)CCNc1ccc(NCCN(CCCl)CCCl)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000003939937 KG Annotated Reactive C/C(=C\c1csc(CO)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000003940519 KG Annotated Anodyne COc1c(I)cc(C[C@H]2NCCc3nc(N)sc32)cc1I ZINC000003940887 KG Annotated Anodyne CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@]1(CCCCCc1ccccc1)OC(=O)NC(=O)CCl ZINC000003946263 KG Annotated Reactive COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1 ZINC000003946721 KG Annotated Anodyne CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)(C)S(C)(=O)=O ZINC000003953045 KG Annotated Anodyne COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCN(CCn3cnc4c(N)ncnc43)C(=N)N)C(=N)N)c2c1 ZINC000003962375 KG Annotated Clean Cc1cc2cc(N/C(=N/C(=O)c3ccc(C(=O)N(C)C)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 ZINC000003966566 KG Annotated Mild in-vivo CC(=O)Oc1cc(C)c2c(c1C(OC(C)=O)OC(C)=O)Oc1c(c(C)c(OC(C)=O)c3c1[C@H](OC(C)=O)OC3=O)OC2=O ZINC000003978457 KG Annotated Anodyne in-vitro CC(=O)Oc1cc(C)c2c(c1C(OC(C)=O)OC(C)=O)Oc1c(c(C)c(OC(C)=O)c3c1[C@@H](OC(C)=O)OC3=O)OC2=O ZINC000003978458 KG Annotated Anodyne in-vitro CCCCN(NC(=O)[C@H](CCC)N1CC[C@@](CCCN=C(N)N)(NCCCC2CCCCC2)C1=O)C(=O)OCC ZINC000003978858 KG Annotated Reactive CC[C@@H](NC(=O)c1ccc(C(=N)N2CCSC2)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 ZINC000003979000 KG Annotated Anodyne C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@H](O)[C@H](N(C)C(C)=O)[C@H]3O)c21 ZINC000003979380 KG Annotated Bother Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(N(C(=O)CC(=O)O)C4CCCC4)CC3)ccc21 ZINC000003981984 KG Annotated Anodyne CC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3cnc(N)nc32)CC1)OCOC(=O)C(C)(C)C ZINC000003989271 KG Annotated Anodyne O=C(O)C[C@H](NC(=O)CNC(=O)c1cnc(NC(=O)NCc2ccccc2)o1)c1cc(Cl)cc(Cl)c1 ZINC000003994258 KG Annotated Anodyne Cc1ccc(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)cc1 ZINC000035049829 KG Annotated Mild Cc1cccc(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)c1 ZINC000035049852 KG Annotated Mild C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@H]12 ZINC000035075665 KG Annotated Mild O=C(CN1CCOCC1)Nc1cc(O)c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl ZINC000035242407 KG Annotated Clean CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNCC2CCOCC2)cn1 ZINC000035261594 KG Annotated Anodyne Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn3c2NC[C@H](CN2CCN(C)CC2)C3)ccc1=O ZINC000035277542 KG Annotated Anodyne Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn3c2NC[C@@H](CN2CCN(C)CC2)C3)ccc1=O ZINC000035277548 KG Annotated Anodyne O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1cccc(Cl)c1 ZINC000035803148 KG Annotated Anodyne CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C[C@@H]2C(=O)C(=O)C(COC(=O)C[C@](C)(O)CC(=O)O)=C[C@@]21O ZINC000035821919 KG Annotated Mild CC1=C(CCC(=O)NCCCNCCCNC(=O)CCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O ZINC000036113897 KG Annotated Mild COc1ccc([C@@H](CC(=O)O)NC(=O)c2cc(C(=O)Nc3ccc4c(c3)CNCC4)cc([N+](=O)[O-])c2)cc1 ZINC000036269328 KG Annotated Bother COc1ccc([C@H](CC(=O)O)NC(=O)c2cc(C(=O)Nc3ccc4c(c3)CNCC4)cc([N+](=O)[O-])c2)cc1 ZINC000036269332 KG Annotated Bother COC(=O)[C@H](CCSC)NC(=O)CN1C(=O)N(CCCc2c[nH]cn2)C(=O)[C@]1(C)c1cccc2ccccc12 ZINC000036330439 KG Annotated Anodyne COC(=O)[C@H](CCSC)NC(=O)CN1C(=O)N(CCCc2c[nH]cn2)C(=O)[C@@]1(C)c1cccc2ccccc12 ZINC000036330440 KG Annotated Anodyne C[N+]1(CCC(=O)Nc2ccc(NC(=O)CC[N+]3(C)CCCC[C@@H]3CO)c3c2C(=O)c2ccccc2C3=O)CCCC[C@H]1CO ZINC000036330543 KG Annotated Clean COC(=O)CNC(=O)CCc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1 ZINC000036348637 KG Annotated Anodyne O=C(NCc1ccccc1)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1 ZINC000036375501 KG Annotated Anodyne NC(=O)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 ZINC000036375751 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(CC=C(C)C)c3ccccc3[C@@]23CCC(=O)N(CCc2ccccn2)C3=N1 ZINC000036381571 KG Annotated Anodyne Cc1cn([C@H](C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)[C@@H](C)O)nn1 ZINC000036386756 KG Annotated Anodyne CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000036388167 KG Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C ZINC000036389016 KG Annotated Anodyne COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCN1CCOCC1 ZINC000036389394 KG Annotated Anodyne Cc1cc(C)c(CN2CCN(C(=O)Cn3ccc(NC(=O)OCc4ccccc4)nc3=O)CC2)c(C)c1 ZINC000036389472 KG Annotated Anodyne O=C1c2ccccc2C(=O)N1CCc1nc2cc(F)c(F)cc2n1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000036473682 KG Annotated Bother O=C1c2ccccc2C(=O)N1CCc1nc2cc(F)c(F)cc2n1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000036474211 KG Annotated Bother CC1=C[C@@H](C(=O)NC2CCC(c3cnc(N)[nH]3)CC2)n2c(=O)n(CC(c3ccccc3)c3ccccc3)c(=O)n2C1 ZINC000037858776 KG Annotated Anodyne CC(C)Cc1ccc([C@H](C)C(=O)N2CCN([N+](=O)NOc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1 ZINC000377795115 KG Annotated Bother CC(C)Cc1ccc([C@@H](C)C(=O)N2CCN([N+](=O)NOc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1 ZINC000377795116 KG Annotated Bother CCN(CC)[N+](=O)NOCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1cccc(Br)c1 ZINC000377799893 KG Annotated Anodyne CS(=O)(=O)c1ccc(/C=C(/C(=O)OCON[N+](=O)N2CCCC2)c2cccc(Br)c2)cc1 ZINC000377833974 KG Annotated Anodyne CC(C)(C#Cc1ccc(NC(=O)CSc2[nH]nn[n+]2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)C(=O)NS(C)(=O)=O ZINC000377836299 KG Annotated Mild C/C=C/C=C/c1cc2cc3c(c(O)c2c(O)n1)[C@]1(CC3)C(=O)C2=C(C(=O)c3c(O)c(OC)cc(O)c3C2=O)C1=O ZINC000377842371 KG Annotated Mild C/C=C/C=C/c1cc2cc3c(c(O)c2c(O)n1)[C@@]1(CC3)C(=O)C2=C(C(=O)c3c(O)c(OC)cc(O)c3C2=O)C1=O ZINC000377842372 KG Annotated Mild CCn1ccc(N=C2C=CC(=NC(O)=c3ccc(=C(O)Nc4ccc(Nc5cc[n+](CC)c(N)n5)cc4)cc3)C=C2)nc1=N ZINC000377848846 KG Annotated Mild Cc1nccn1CC1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(C[n+]3cc[nH]c3C)C=CC2=O)C(=O)C=C1 ZINC000377848855 KG Annotated Mild C[N+](C)(CCN=c1ccc(=NCC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c2c(=O)c3ccccc3c(=O)c1=2)Cc1ccc([N+](=O)[O-])cc1 ZINC000377850277 KG Annotated Bother Cc1[nH]c2cc([C@@H]3CCCCN3C(=O)c3cc(C(F)(F)F)ccc3NS(C)(=O)=O)nn2c(=O)c1C ZINC000377853415 KG Annotated Anodyne COc1ccc2cc([C@@H](C)C(=O)Oc3cc(ON[N+](=O)N(C)C)c([N+](=O)[O-])cc3[N+](=O)[O-])ccc2c1 ZINC000379420258 KG Annotated Reactive COc1ccc2cc([C@H](C)C(=O)Oc3cc(ON[N+](=O)N(C)C)c([N+](=O)[O-])cc3[N+](=O)[O-])ccc2c1 ZINC000379420259 KG Annotated Reactive COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(O)c3)c(O)c2)c(O)c1 ZINC000038139645 KG Annotated Anodyne CCn1c2c(c(=O)n3ncc(C(=O)N4CCN(c5ccc(C(C)=O)cc5)CC4)c13)CN(Cc1ccc(OC)cc1)CC2 ZINC000038139849 KG Annotated Anodyne O=C1c2ccc(Cl)cc2S(=O)(=O)c2cccc(C(=O)N3CCN(c4ncc(Br)cn4)CC3)c21 ZINC000038140384 KG Annotated Anodyne CCOC(=O)[C@@H]1C(C(=O)OC)=C(c2ccc(OC)cc2)c2ccc(OC)cc2N1S(=O)(=O)C(F)(F)F ZINC000038140566 KG Annotated Anodyne CCOC(=O)[C@H]1C(C(=O)OC)=C(c2ccc(OC)cc2)c2ccc(OC)cc2N1S(=O)(=O)C(F)(F)F ZINC000038140567 KG Annotated Anodyne O=C(CN1CCOCC1)Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 ZINC000038140982 KG Annotated Anodyne C=CCN1c2ccccc2[C@]23CCC(=O)N(Cc4cc(OC)c(OC)c(OC)c4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000038142201 KG Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)Nc2ccc(C(F)(F)F)cc2)C3=N1 ZINC000038142219 KG Annotated Anodyne COC(=O)[C@@H]1N2C(=O)N(Cc3cc4ccccc4n3S(=O)(=O)c3ccccc3)[C@H](C(=O)OC)[C@H]2SC1(C)C ZINC000038143018 KG Annotated Anodyne CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12)C(C)C ZINC000038143656 KG Annotated Anodyne CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12)C(C)C ZINC000038143657 KG Annotated Anodyne CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12)C(C)C ZINC000038143658 KG Annotated Anodyne CC(=O)O[C@@H](c1nc2ccccc2c(=O)n1[C@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@@H]12)C(C)C ZINC000038143659 KG Annotated Anodyne O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2C[C@@]12COC(c1ccc(OCCCO)cc1)=N2 ZINC000038143919 KG Annotated Anodyne [N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)NC[C@H](O)CO)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 ZINC000038143952 KG Annotated Clean [N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)NC[C@@H](O)CO)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 ZINC000038143953 KG Annotated Clean O=C(N1CCOCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 ZINC000038143969 KG Annotated Anodyne O=C(N1CCOCC1)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 ZINC000038144006 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 ZINC000038144025 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 ZINC000038144038 KG Annotated Anodyne [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NC[C@H](O)CO)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 ZINC000038144073 KG Annotated Mild [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NC[C@@H](O)CO)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 ZINC000038144074 KG Annotated Mild [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NC[C@H](O)CO)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 ZINC000038144120 KG Annotated Clean [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NC[C@@H](O)CO)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 ZINC000038144121 KG Annotated Clean COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C1CC1)N1C(=O)CN(Cc3ccc(-c4ccccc4)cc3)C(=O)[C@@]21Cc1ccccc1 ZINC000038145432 KG Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N1C(=O)CN(Cc3ccccc3)C(=O)[C@@]21Cc1ccccc1 ZINC000038145434 KG Annotated Anodyne CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000038146057 KG Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)CN(CCc3c[nH]c4ccccc34)C(=O)[C@@]12C ZINC000038146115 KG Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(CCc3c[nH]c4ccccc34)C(=O)[C@@]12C ZINC000038146116 KG Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccc(F)cc3)C(=O)[C@@]12C ZINC000038146118 KG Annotated Anodyne CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccc(OC)cc3)C(=O)[C@@]12C ZINC000038146119 KG Annotated Anodyne COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)c2ccc(N3CCC(N4CCCCC4)CC3)c([N+](=O)[O-])c2)c1 ZINC000038146239 KG Annotated Clean COc1ccc(OC)c(C(=O)N[C@H](CC(N)=O)c2ccc(N3CCC(N4CCCCC4)CC3)c([N+](=O)[O-])c2)c1 ZINC000038146240 KG Annotated Clean NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000038146251 KG Annotated Clean NC(=O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000038146252 KG Annotated Clean NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000038146275 KG Annotated Clean NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000038146276 KG Annotated Clean CCN1CCS/C1=C\C=c1/s/c(=C/c2sc3c4ccccc4ccc3[n+]2CCO)n(CC)c1=O ZINC000038146399 KG Annotated Anodyne C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[N+]4(C)CCCC[C@@H]4CO)cc2C3=O)CCCC[C@H]1CO ZINC000038146436 KG Annotated Clean CN(C)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000038147062 KG Annotated Anodyne CN(C)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000038147064 KG Annotated Anodyne O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(CCCN2CCOCC2)C(=O)[C@H]13 ZINC000038147081 KG Annotated Anodyne O=C(NC1CCCCC1)[C@H]1N(CCCN2CCOCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]12O3 ZINC000038147082 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000038147138 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCCCC3)C(=O)[C@H]24)c1 ZINC000038147140 KG Annotated Anodyne CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1 ZINC000038147168 KG Annotated Anodyne CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(CCCN3CCOCC3)C(=O)[C@H]24)cc1 ZINC000038147169 KG Annotated Anodyne O=C(Nc1cccc(Cl)c1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(CCN2CCCCC2)C(=O)[C@H]13 ZINC000038147172 KG Annotated Anodyne O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@@]12O3 ZINC000038147173 KG Annotated Anodyne O=C(Nc1ccc(Br)cc1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(CCN2CCCCC2)C(=O)[C@H]13 ZINC000038147192 KG Annotated Anodyne O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@]12O3 ZINC000038147193 KG Annotated Anodyne O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(CCN2CCCCC2)C(=O)[C@H]13 ZINC000038147214 KG Annotated Anodyne O=C(NC1CCCCC1)[C@H]1N(CCN2CCCCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]12O3 ZINC000038147215 KG Annotated Anodyne COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)[C@H]2SCCC(=O)N1CCNCC1 ZINC000038147689 KG Annotated Anodyne COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)[C@@H]2SCCC(=O)N1CCNCC1 ZINC000038147690 KG Annotated Anodyne O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]21 ZINC000038151029 KG Annotated Anodyne O=S(=O)(N[C@H]1C[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)[C@@H]2CCCC[C@@H]12)OCC(Cl)(Cl)Cl ZINC000038152189 KG Annotated Anodyne O=S(=O)(N[C@H]1C[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)[C@@H]2CCCC[C@H]12)OCC(Cl)(Cl)Cl ZINC000038152190 KG Annotated Anodyne O=S(=O)(N[C@H]1C[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)[C@H]2CCCC[C@@H]12)OCC(Cl)(Cl)Cl ZINC000038152191 KG Annotated Anodyne O=S(=O)(N[C@H]1C[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)[C@H]2CCCC[C@H]12)OCC(Cl)(Cl)Cl ZINC000038152192 KG Annotated Anodyne CN1c2cccnc2N(C)c2nc(CNCCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3ncccc3N4C)ccc21 ZINC000038152829 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3ncccc3N4C)ccc21 ZINC000038152831 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCNCCCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152834 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCNCCCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152836 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCNCCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152838 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCNCCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152840 KG Annotated Clean CN1c2ccc(CNCCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000038152843 KG Annotated Clean CN1c2ccc(CNCCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000038152845 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCOCCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152852 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCOCCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152855 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152872 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152875 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152884 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152887 KG Annotated Clean CCCOC(=O)c1cnc(N2CCN(/C(O)=N/S(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1 ZINC000038270550 KG Annotated Mild CC(C)=CC[C@H]1C[C@@]23C[C@H](O)C(C)(C)O[C@@]2(O)[C@](O)(CCC(C)(C)O)C(=O)[C@](C(=O)C(C)C)(C3=O)C1(C)C ZINC000038311598 KG Annotated Anodyne O=C1NC(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1[C@H]1O[C@@H](CF)[C@@H](O)[C@@H](O)[C@H]1O ZINC000038363207 KG Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@@H](CF)[C@@H](O)[C@@H](O)[C@H]1O ZINC000038363208 KG Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1[C@H]1O[C@@H](CF)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000038363210 KG Annotated Bother O=C1NC(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@@H](CF)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000038363212 KG Annotated Bother NC[C@@H]1O[C@H](n2c3cc(F)c(F)cc3c3c4c(c5c6cc(F)c(F)cc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@H](O)C1(F)F ZINC000038363280 KG Annotated Bother NC[C@@H]1O[C@@H](n2c3cc(F)c(F)cc3c3c4c(c5c6cc(F)c(F)cc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@H](O)C1(F)F ZINC000038363281 KG Annotated Bother NC[C@@H]1O[C@H](n2c3cc(F)c(F)cc3c3c4c(c5c6cc(F)c(F)cc6[nH]c5c32)C(=O)NC4=O)[C@@H](O)[C@H](O)C1(F)F ZINC000038363283 KG Annotated Bother NC[C@@H]1O[C@@H](n2c3cc(F)c(F)cc3c3c4c(c5c6cc(F)c(F)cc6[nH]c5c32)C(=O)NC4=O)[C@@H](O)[C@H](O)C1(F)F ZINC000038363285 KG Annotated Bother CC[C@@H](C)C(=O)O[C@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@@H](C)[C@@H]1C)OCO3 ZINC000038805807 KG Annotated Anodyne Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CC5CC5)c5cc(F)ccc54)CC3)CC2)ccn1 ZINC000038853252 KG Annotated Anodyne C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@H](C)[C@H](O)[C@@](C)(O)[C@H]3O)c21 ZINC000038945317 KG Annotated Bother in-vitro CS(=O)(=O)c1ccc(CNC2CCN(c3c[nH]nc3-c3cc(Br)c(O)cc3O)CC2)cc1 ZINC000038945857 KG Annotated Anodyne O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1C(=O)NCC1CC1)Nc1ccc(-n2ccccc2=O)cc1F ZINC000038994714 KG Annotated Anodyne COc1cc(Cl)cc(CN2CCC(NC(=O)COc3ccc(S(N)(=O)=O)cc3C)CC2)c1OC(C)C ZINC000039030064 KG Annotated Anodyne O=C1C(=Cc2ccc([N+](=O)[O-])s2)C(=O)N(CCc2ccccc2)S(=O)(=O)N1CCc1ccccc1 ZINC000039167254 KG Annotated Bother Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000039187970 KG Annotated Mild Cc1c(C2(c3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)Nc3ccc([N+](=O)[O-])cc32)c(=O)n(-c2ccccc2)n1C ZINC000004020824 KG Annotated Bother COc1ccc(N2CCN(c3ncnc4sc(C(=O)N5CCC(C(N)=O)(N6CCCCC6)CC5)c(C)c34)CC2)cc1 ZINC000004030443 KG Annotated Clean CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCCN2CCCC2)cc1 ZINC000004038259 KG Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCCN2CCCC2)cc1 ZINC000004038267 KG Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCCN2CCCC2)cc1 ZINC000004038293 KG Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCCN2CCCC2)cc1 ZINC000004038302 KG Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@@H]2C(=O)NCCN2CCOCC2)cc1 ZINC000004039185 KG Annotated Anodyne CN(C)c1ccc(C2=NO[C@@H](c3cc(Br)ccc3F)[C@@H]2C(=O)NCCN2CCOCC2)cc1 ZINC000004039189 KG Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCN2CCOCC2)cc1OC ZINC000004039296 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCN2CCOCC2)cc1OC ZINC000004039299 KG Annotated Anodyne CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004039502 KG Annotated Bother CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004039507 KG Annotated Bother CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004039514 KG Annotated Bother CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004039521 KG Annotated Bother COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCN1CCOCC1 ZINC000004040820 KG Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCN1CCOCC1 ZINC000004040829 KG Annotated Anodyne COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC ZINC000004042095 KG Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC ZINC000004042099 KG Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC ZINC000004042102 KG Annotated Bother CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004044519 KG Annotated Bother CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004044521 KG Annotated Bother CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004044523 KG Annotated Bother CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004044524 KG Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 ZINC000004044611 KG Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 ZINC000004044612 KG Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 ZINC000004044614 KG Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 ZINC000004044615 KG Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004044617 KG Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004044619 KG Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004044621 KG Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004044623 KG Annotated Bother CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc(Br)ccc2F)C1 ZINC000004044786 KG Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc(Br)ccc2F)C1 ZINC000004044788 KG Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc(Br)ccc2F)C1 ZINC000004044789 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC ZINC000004044825 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC ZINC000004044826 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC ZINC000004044827 KG Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CCOCC2)cc1OC ZINC000004044936 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CCOCC2)cc1OC ZINC000004044938 KG Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000004045431 KG Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004045434 KG Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000004045436 KG Annotated Anodyne C[C@H](O)CN(C[C@@H](C)O)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccc(Cl)cc3Cl)nc2n1 ZINC000004048551 KG Annotated Anodyne C[C@@H](O)CN(C[C@@H](C)O)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccc(Cl)cc3Cl)nc2n1 ZINC000004048552 KG Annotated Anodyne C[C@H](O)CN(C[C@H](C)O)c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccc(Cl)cc3Cl)nc2n1 ZINC000004048553 KG Annotated Anodyne CCN(CC)C(=O)[C@@H]1CCCN(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)C1 ZINC000004048747 KG Annotated Anodyne CCN(CC)C(=O)[C@H]1CCCN(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)C1 ZINC000004048748 KG Annotated Anodyne COc1cc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004050943 KG Annotated Bother COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004050946 KG Annotated Bother COc1cc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004050948 KG Annotated Bother COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000004050952 KG Annotated Bother COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC ZINC000004051211 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC ZINC000004051212 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1OC ZINC000004051221 KG Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC ZINC000004053240 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC ZINC000004053241 KG Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC ZINC000004053242 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC ZINC000004053243 KG Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)cc1OC ZINC000004054904 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)cc1OC ZINC000004054905 KG Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCOCCO)cc1OC ZINC000004054906 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCOCCO)cc1OC ZINC000004054907 KG Annotated Anodyne O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004055494 KG Annotated Bother O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004055495 KG Annotated Bother O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004055496 KG Annotated Bother O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004055497 KG Annotated Bother COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC ZINC000004055498 KG Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC ZINC000004055499 KG Annotated Bother COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC ZINC000004055500 KG Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC ZINC000004055501 KG Annotated Bother COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000004056026 KG Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000004056027 KG Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000004056028 KG Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c([N+](=O)[O-])cc1OC ZINC000004056038 KG Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c([N+](=O)[O-])cc1OC ZINC000004056039 KG Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c([N+](=O)[O-])cc1OC ZINC000004056040 KG Annotated Bother COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC ZINC000004075593 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC ZINC000004075594 KG Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC ZINC000004075595 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1OC ZINC000004075596 KG Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCc2ccccc2N)cc1 ZINC000004075613 KG Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCc2ccccc2N)cc1 ZINC000004075614 KG Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 ZINC000004076282 KG Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 ZINC000004076294 KG Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 ZINC000004076305 KG Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 ZINC000004076317 KG Annotated Bother COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004077078 KG Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004077087 KG Annotated Anodyne COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004077103 KG Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O ZINC000004077115 KG Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC ZINC000004080815 KG Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC ZINC000004080817 KG Annotated Anodyne COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC ZINC000004080819 KG Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC ZINC000004080821 KG Annotated Anodyne COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000004080845 KG Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000004080846 KG Annotated Bother COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000004080847 KG Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000004080848 KG Annotated Bother CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000004098479 KG Annotated Anodyne in-vitro CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C ZINC000004098489 KG Annotated Anodyne in-vitro COc1cc2c(O[C@H]3OC[C@@H](OC)[C@H](OC)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000004098752 KG Annotated Anodyne in-vitro COc1cc2c(O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000004098753 KG Annotated Anodyne in-vitro CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCCN1CCCC1 ZINC000004104608 KG Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCCN1CCCC1 ZINC000004104609 KG Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCCN1CCCC1 ZINC000004104610 KG Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCCN1CCCC1 ZINC000004104611 KG Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H](C)CN(C)C ZINC000004151907 KG Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@@H](C)CN(C)C ZINC000004151910 KG Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@@H](C)CN(C)C ZINC000004151912 KG Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCOCCO ZINC000004152135 KG Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NCCOCCO ZINC000004152136 KG Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCOCCO ZINC000004152138 KG Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NCCOCCO ZINC000004152139 KG Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCN1CCOCC1 ZINC000004152418 KG Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCN1CCOCC1 ZINC000004152419 KG Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCN1CCOCC1 ZINC000004152477 KG Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCN1CCOCC1 ZINC000004152478 KG Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCOCCO ZINC000004152525 KG Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCOCCO ZINC000004152526 KG Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCOCCO ZINC000004152527 KG Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCOCCO ZINC000004152528 KG Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153989 KG Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153990 KG Annotated Bother CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153991 KG Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000004153992 KG Annotated Bother COc1ccc(CCN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1OC ZINC000004173194 KG Annotated Anodyne COc1ccc(CCN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1OC ZINC000004173195 KG Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004173212 KG Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004173213 KG Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000004173214 KG Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000004173215 KG Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004182753 KG Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004182754 KG Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000004182756 KG Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000004182758 KG Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1OC ZINC000004182809 KG Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1OC ZINC000004182811 KG Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1OC ZINC000004182812 KG Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1OC ZINC000004182813 KG Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)cc1OC ZINC000004205812 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)cc1OC ZINC000004205814 KG Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)cc1OC ZINC000004205816 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)cc1OC ZINC000004205817 KG Annotated Anodyne O=C(NCCCN1CCCC1=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004207421 KG Annotated Bother O=C(NCCCN1CCCC1=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004207424 KG Annotated Bother O=C(NCCCN1CCCC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004207429 KG Annotated Bother O=C(NCCCN1CCCC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000004207433 KG Annotated Bother COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC ZINC000004207437 KG Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC ZINC000004207440 KG Annotated Bother COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC ZINC000004207442 KG Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC ZINC000004207446 KG Annotated Bother COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000004208200 KG Annotated Anodyne COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000004208201 KG Annotated Anodyne COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC ZINC000004208202 KG Annotated Anodyne COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c([N+](=O)[O-])cc1OC ZINC000004208213 KG Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c([N+](=O)[O-])cc1OC ZINC000004208214 KG Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c([N+](=O)[O-])cc1OC ZINC000004208215 KG Annotated Bother COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC ZINC000004210076 KG Annotated Anodyne COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC ZINC000004210080 KG Annotated Anodyne COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC ZINC000004210086 KG Annotated Anodyne COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1OC ZINC000004210090 KG Annotated Anodyne COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000004210176 KG Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000004210183 KG Annotated Bother COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000004210194 KG Annotated Bother COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c([N+](=O)[O-])cc1OC ZINC000004210201 KG Annotated Bother CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCCN1CCN(C)CC1 ZINC000004212135 KG Annotated Bother CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCCN1CCN(C)CC1 ZINC000004212139 KG Annotated Bother CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCCN1CCN(C)CC1 ZINC000004212141 KG Annotated Bother CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCCN1CCN(C)CC1 ZINC000004212142 KG Annotated Bother CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCCN1CCN(C)CC1 ZINC000004212144 KG Annotated Bother CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCCN1CCN(C)CC1 ZINC000004212145 KG Annotated Bother CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCCN1CCN(C)CC1 ZINC000004212147 KG Annotated Bother CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCCN1CCN(C)CC1 ZINC000004212149 KG Annotated Bother C/C(=N\c1c(I)cc(I)c(C(=O)NC[C@H](C)C(=O)O)c1I)N1CCOCC1 ZINC000004213576 KG Annotated Mild in-man COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(=N)C(OC)=C3O)c(N)c(-c2ccc(OC)c(OC)c2O)c1C ZINC000004213833 KG Annotated Clean CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)[C@H](N)CCCCN)cccc2o1 ZINC000004215474 KG Annotated Anodyne in-man CCCCO[C@@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000004229596 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000004229597 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000004229598 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000004229599 KG Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000004326332 KG Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000004326336 KG Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004326423 KG Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000004326425 KG Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000004326427 KG Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000004326431 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccc(N)cc1)OCC ZINC000004333309 KG Annotated Clean CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccc(N)cc1)OCC ZINC000004333311 KG Annotated Clean CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccc(N)cc1)OCC ZINC000004333314 KG Annotated Clean CCOP(=O)(CC(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccc(N)cc1)OCC ZINC000004333317 KG Annotated Clean CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004337269 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004337271 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004337275 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004337278 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004337293 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004337299 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004337303 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004337307 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004338506 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004338516 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004338520 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 ZINC000004338527 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004338549 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004338556 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004338564 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004338568 KG Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356196 KG Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356373 KG Annotated Anodyne COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356379 KG Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000004356568 KG Annotated Anodyne COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000004356572 KG Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356585 KG Annotated Anodyne COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356587 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356772 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356776 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356780 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356784 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356824 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356828 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356831 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004356836 KG Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004357035 KG Annotated Anodyne CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004357038 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000004357061 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000004357066 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000004360516 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000004360521 KG Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)c1 ZINC000004360535 KG Annotated Anodyne COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)c1 ZINC000004360540 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004360724 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004360727 KG Annotated Anodyne CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004360729 KG Annotated Anodyne CCOC(=O)[C@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000004360732 KG Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004381800 KG Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004381803 KG Annotated Anodyne CSc1ncccc1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004381805 KG Annotated Anodyne CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000004381808 KG Annotated Anodyne COc1cc([C@H]2Oc3c(OC)cc4c(=O)c5c(OC)cc(O)cc5oc4c3O[C@H]2CO)cc(OC)c1O ZINC000040391023 KG Annotated Bother COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5c(OC)cc(O)cc5oc4c3O[C@H]2CO)cc(OC)c1O ZINC000040391027 KG Annotated Bother COc1cc([C@H]2Oc3c(OC)cc4c(=O)c5c(OC)cc(O)cc5oc4c3O[C@@H]2CO)cc(OC)c1O ZINC000040391030 KG Annotated Bother COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5c(OC)cc(O)cc5oc4c3O[C@@H]2CO)cc(OC)c1O ZINC000040391033 KG Annotated Bother CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccc(Cl)cc1 ZINC000040392706 KG Annotated Anodyne CCOC(=O)[C@H](C(=O)Nc1ccc2c(c1)O[C@H](OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1 ZINC000040393894 KG Annotated Anodyne CCOC(=O)[C@@H](C(=O)Nc1ccc2c(c1)O[C@H](OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1 ZINC000040393896 KG Annotated Anodyne COc1ccc(N/C(=N\C(=O)c2cc(F)cc(F)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1 ZINC000040394833 KG Annotated Mild COc1ccc(N/C(=N\C(=O)c2cccc(F)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1 ZINC000040395795 KG Annotated Mild COc1ccc(N/C(=N\C(=O)c2ccc(F)cc2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1 ZINC000040395823 KG Annotated Mild CC(C)[C@H]1C(=O)/C(=C2\NS(=O)(=O)c3c(OCC(=O)C(C)(C)C)cccc32)C(=O)N1Cc1ccccc1 ZINC000040406404 KG Annotated Mild S=c1oc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)nn1CNCCN1CCOCC1 ZINC000040407965 KG Annotated Anodyne CCOC(=O)[C@H](C)NP(=O)(N[C@H](C)C(=O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1 ZINC000040410941 KG Annotated Anodyne CCOC(=O)[C@@H](C)NP(=O)(N[C@H](C)C(=O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1 ZINC000040410944 KG Annotated Anodyne Cc1cc(C)c(S(=O)(=O)/N=C2\NCCN2C(=S)SN2CCn3c2nsc3=S)c(C)c1 ZINC000040564629 KG Annotated Mild O=S(=O)(/N=C1\NCCN1C(=S)SN1CCn2c1nsc2=S)c1cccc2ccccc12 ZINC000040565857 KG Annotated Mild O=S(=O)(/N=C1\NCCN1C(=S)SN1CCn2c1nsc2=S)c1ccc2ccccc2c1 ZINC000040566178 KG Annotated Mild CCCN(C(=O)[C@@H](CC(=O)O)C(=O)O)C1=C(C)C[C@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O ZINC000040592599 KG Annotated Anodyne CCc1ccccc1[C@H]1CCN(Cc2cccnc2)[C@@H](c2ccc(O)c(NS(N)(=O)=O)c2)[C@@H]1[N+](=O)[O-] ZINC000040602293 KG Annotated Bother CO[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000040651425 KG Annotated Anodyne CC(C)Sc1c(O)c2c(c(O)c1SC(C)C)[C@H](CO)N1[C@@H](C2)[C@H]2[C@H](C(=O)O)C[C@@H]([C@@H]1C#N)N2C ZINC000040656019 KG Annotated Mild CC(C)Sc1c(O)c2c(c(O)c1SC(C)C)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)O)[C@H]([C@@H]1C2)N3C ZINC000040656021 KG Annotated Mild CC(=O)O[C@H](C=C(C(C)=O)C(C)=O)[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(C)=O ZINC000040698386 KG Annotated Mild CC(=O)O[C@H](C=C(C(C)=O)C(C)=O)[C@@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(C)=O ZINC000040698388 KG Annotated Mild CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC[C@@](C)(O)C(C)(C)O1)C(C)(C)[C@H]2C3 ZINC000040698391 KG Annotated Anodyne CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC[C@@]4(CO4)C(C)(C)O1)C(C)(C)[C@H]2C3 ZINC000040701164 KG Annotated Anodyne C#CCO[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000040785935 KG Annotated Anodyne Cn1cnc(S(=O)(=O)N(CCCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccsc2)c1 ZINC000040835253 KG Annotated Mild Cn1cnc(S(=O)(=O)N(CCCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1 ZINC000040845333 KG Annotated Mild C#CCOCCOCCOc1ccc(OC)cc1CCNC(=S)Nc1ccc(Br)cn1 ZINC000040864191 KG Annotated Mild COC(=O)[C@]1(Cc2ccc(OS(=O)(=O)O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1 ZINC000040866018 KG Annotated Anodyne CO[C@]1(C)c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C ZINC000040866465 KG Annotated Anodyne in-vitro biogenic CO[C@]1(C)c2ccoc2C[C@H]2[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C ZINC000040866467 KG Annotated Anodyne CC(C)(C)n1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc21 ZINC000040873618 KG Annotated Bother COc1ccc(N/C(=N\C(=O)c2ccc(F)c(F)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1 ZINC000040875213 KG Annotated Mild COc1ccc(S(=O)(=O)n2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)cc1OC ZINC000040891766 KG Annotated Anodyne c1cc2nc(-c3sc(-c4nc5ccc(C6=NCCN6)cc5[nH]4)c4c3OCCO4)[nH]c2cc1C1=NCCN1 ZINC000040896411 KG Annotated Anodyne COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)[C@H](O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC ZINC000040913968 KG Annotated Anodyne CC(=O)O[C@@]12C=C(C)[C@@H]([C@H](C)C1)[C@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12 ZINC000040914796 KG Annotated Anodyne CC(=O)O[C@@]12C=C(C)[C@@H]([C@@H](C)C1)[C@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12 ZINC000040914798 KG Annotated Anodyne COc1cc(COC(=O)CCC(=O)O)c(-c2ccccc2COC(=O)CCC(=O)O)c(OC)c1OC ZINC000040918481 KG Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1c2cc3c(c4c2[C@@](C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)C[C@@H](C)[C@H]1C)OCO3 ZINC000040918806 KG Annotated Anodyne CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CCC(N)=O ZINC000040935247 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@@](C(=O)C(=O)OC)(CO4)/C(=C/C(=O)OC)C[C@@H](C)[C@H]1C)OCO3 ZINC000040938953 KG Annotated Anodyne in-vitro biogenic C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@](C(=O)C(=O)OC)(CO4)/C(=C/C(=O)OC)C[C@@H](C)[C@H]1C)OCO3 ZINC000040938955 KG Annotated Anodyne CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(CN3CCCC[C@@H]3CO)ccc21 ZINC000040957330 KG Annotated Anodyne CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(CN3CCCC[C@H]3CO)ccc21 ZINC000040957333 KG Annotated Anodyne C/C=C/C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000410428672 KG Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000042765307 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000042765312 KG Annotated Anodyne Cn1cnc(S(=O)(=O)N(CC2CCN(c3ncccn3)CC2)[C@@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1 ZINC000042802969 KG Annotated Mild C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](O)[C@]3(C)C(=O)O)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)[C@](C)(CO)[C@@H]3C[C@H](O)[C@@]1(O)C2 ZINC000042803236 KG Annotated Anodyne in-vitro biogenic O=C1N[C@@H]2c3ccccc3C[C@@H]2OC(=O)c2cccc(n2)C(=O)O[C@H]2Cc3ccccc3[C@H]2NC(=O)c2cccc1n2 ZINC000042804327 KG Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(CCn3cnc4c(N)ncnc43)nn2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000042804503 KG Annotated Mild CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[n+]2ccccc2)c1 ZINC000042804667 KG Annotated Anodyne CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ncc(N)cn3)s1)n2CCC(N)=O ZINC000042804785 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12 ZINC000042805033 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2[C@@]34C(=O)[C@@H](O)C[C@@H]3OC(C)(C)[C@@H]4CC(=O)[C@@]2(C)C2=CC[C@@H](c3ccoc3)[C@]2(C)[C@H]1OC(C)=O ZINC000042806265 KG Annotated Anodyne C=C[C@@]1(C)CC(=O)[C@@H]2[C@]3(C)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C1=O)C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(=O)c1ccccc1 ZINC000042807182 KG Annotated Mild O=S(=O)(O)O/C=C/c1ccc(O[C@H]2Oc3cc(/C=C/OS(=O)(=O)O)ccc3O[C@H]2c2ccc(O)c(O)c2)c(O)c1 ZINC000042807280 KG Annotated Clean O=S(=O)(O)O/C=C/c1ccc(O[C@@H]2Oc3cc(/C=C/OS(=O)(=O)O)ccc3O[C@H]2c2ccc(O)c(O)c2)c(O)c1 ZINC000042807284 KG Annotated Clean O=S(=O)(O)O/C=C/c1ccc(O[C@H]2Oc3cc(/C=C/OS(=O)(=O)O)ccc3O[C@@H]2c2ccc(O)c(O)c2)c(O)c1 ZINC000042807289 KG Annotated Clean O=S(=O)(O)O/C=C/c1ccc(O[C@@H]2Oc3cc(/C=C/OS(=O)(=O)O)ccc3O[C@@H]2c2ccc(O)c(O)c2)c(O)c1 ZINC000042807294 KG Annotated Clean CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@H]3C(=O)[C@H](C)[C@@]4([C@H]5OC(=O)[C@@H](C)[C@@H]5CC[C@](C)(O)[C@H]34)[C@@H]12 ZINC000042807585 KG Annotated Anodyne CC1=C(C)C(=O)O[C@]2(C1)O[C@@]1(O)C[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@@H]3CC[C@@](O)([C@@H]2C)[C@]31C ZINC000042807764 KG Annotated Mild CCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H]1C ZINC000042807989 KG Annotated Anodyne in-vitro CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@H]3[C@H](O)[C@]4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@]4([C@@H]12)[C@@H]35 ZINC000042808481 KG Annotated Anodyne CCCC[C@@H]1CN(S(=O)(=O)N2CCOCC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 ZINC000042808585 KG Annotated Anodyne CCCC[C@H]1CN(S(=O)(=O)N2CCOCC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 ZINC000042808591 KG Annotated Anodyne CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[n+]2cc3sccn3c2)c1 ZINC000042808724 KG Annotated Anodyne C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(C(C)(C)O)CC(=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000042833792 KG Annotated Mild CC(=O)O[C@H]1C=C2c3cc4c(c(OCc5ccc6ccccc6c5)c3C(=O)N[C@H]2[C@H](OC(C)=O)[C@@H]1OC(C)=O)OCO4 ZINC000042833981 KG Annotated Anodyne CC1=C[C@@H]([C@@H](O)[C@@H](C)[C@]23CC[C@@]4(CO2)[C@@H]2CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@@]2(O)CC[C@]34C)OC1=O ZINC000042834060 KG Annotated Anodyne CC(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C ZINC000042834346 KG Annotated Anodyne CC1(NC(=O)N[C@H]2CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]3[C@H]4[C@@H](CN3C2=O)C4(C)C)CCCCC1 ZINC000042834531 KG Annotated Anodyne Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=Nc4ccc(N(C)S(C)(=O)=O)cc4S(=O)(=O)C3)c2O)s1 ZINC000042834707 KG Annotated Anodyne Cn1cnc(S(=O)(=O)N(CC2CCN(c3ncccn3)CC2)[C@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1 ZINC000042834757 KG Annotated Mild CCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)OC(=O)[C@@H]1C ZINC000042834813 KG Annotated Anodyne C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOC(=O)OCc3ccccc3)nn2)O1 ZINC000042834879 KG Annotated Mild C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOC(=O)OCc3ccccc3)nn2)O1 ZINC000042834883 KG Annotated Mild CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]12C[C@H](OC)[C@H]3C[C@@H]4[C@]1(OCO2)[C@H]3OC ZINC000042834897 KG Annotated Anodyne CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000042835217 KG Annotated Mild CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[n+]2ccsc2)c1 ZINC000042835367 KG Annotated Anodyne C[N+]1(CCn2cc(COc3cccc4c3C(=O)c3cccc(OCc5cn(CC[N+]6(C)CCCC6)nn5)c3C4=O)nn2)CCCC1 ZINC000042835629 KG Annotated Clean CCN(CC)C(=O)c1ccc(C[n+]2cn3cc(C4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc3c2SC)cc1 ZINC000042835719 KG Annotated Anodyne C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccccc3)nn2)O1 ZINC000042835755 KG Annotated Mild C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccccc3)nn2)O1 ZINC000042835759 KG Annotated Mild CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000042835783 KG Annotated Anodyne CC(C)[C@@H]1OC(=O)[C@@H](C)[C@@H](C)NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O ZINC000042835832 KG Annotated Anodyne CC(C)[C@@H]1OC(=O)[C@@H](C)[C@H](C)NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O ZINC000042835834 KG Annotated Anodyne CC(C)[C@@H]1OC(=O)[C@H](C)[C@@H](C)NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O ZINC000042835836 KG Annotated Anodyne CC(C)[C@@H]1OC(=O)[C@H](C)[C@H](C)NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O ZINC000042835838 KG Annotated Anodyne C=C1/C=C\[C@H](OC(=O)COC(=O)CC(C)C)[C@@]2(C)[C@@H](OC(C)=O)CCC(=C)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000042850873 KG Annotated Reactive C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)CC(=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000042850916 KG Annotated Mild Cc1nc(/C=C(\CO)[C@@H]2C[C@@H]3O[C@@H]3CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1 ZINC000042850927 KG Annotated Anodyne CCC/C=C/C=C/C=C/C(=O)O[C@@H]1C2=CC(=O)[C@@](C)(OC(C)=O)C(=O)C2=CO[C@]12O[C@H](C)CC[C@@H]2OC(=O)CCC(=O)O ZINC000042851259 KG Annotated Mild CCC/C=C/C=C/C=C/C(=O)O[C@@H]1C2=CC(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@]12O[C@H](C)CC[C@@H]2OC(=O)CCC(=O)O ZINC000042851262 KG Annotated Mild CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@]24C(=O)O[C@]5(C)[C@H]2[C@H](C[C@@H]34)O[C@]52C[C@H](C)C(C)(C)O2)C[C@@H]1O ZINC000042851510 KG Annotated Anodyne CC(C)[C@H](NC(C)(C)C)C(=O)NC(=O)[C@@H]1CCC[N+]12[C@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000042851656 KG Annotated Mild CC(C)[C@H](NC(C)(C)C)C(=O)NC(=O)[C@@H]1CCC[N+]12[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1 ZINC000042851659 KG Annotated Mild C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)OC)C[C@@H](OC(C)=O)[C@@]2(O)C1=O ZINC000042851793 KG Annotated Mild CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](OC)C[C@H]([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@H]6OC(=O)c1ccccc1 ZINC000042851837 KG Annotated Anodyne O=S(=O)(O)O/C=C/c1ccc(O[C@@H]2Oc3ccc(/C=C/OS(=O)(=O)O)cc3O[C@@H]2c2ccc(O)c(O)c2)c(O)c1 ZINC000042851929 KG Annotated Clean O=S(=O)(O)O/C=C/c1ccc(O[C@@H]2Oc3ccc(/C=C/OS(=O)(=O)O)cc3O[C@H]2c2ccc(O)c(O)c2)c(O)c1 ZINC000042851932 KG Annotated Clean O=S(=O)(O)O/C=C/c1ccc(O[C@H]2Oc3ccc(/C=C/OS(=O)(=O)O)cc3O[C@@H]2c2ccc(O)c(O)c2)c(O)c1 ZINC000042851935 KG Annotated Clean O=S(=O)(O)O/C=C/c1ccc(O[C@H]2Oc3ccc(/C=C/OS(=O)(=O)O)cc3O[C@H]2c2ccc(O)c(O)c2)c(O)c1 ZINC000042851938 KG Annotated Clean Cn1c(=O)c2c(-c3ccc(S(C)(=O)=O)o3)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O ZINC000042852157 KG Annotated Anodyne C[C@@H](CC(=O)C[C@@](C)(O)C1=C[C@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132)C(=O)O ZINC000042852426 KG Annotated Anodyne C[C@H](CC(=O)C[C@@](C)(O)C1=C[C@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132)C(=O)O ZINC000042852429 KG Annotated Anodyne C=C1C(=O)C=C[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(C(C)(C)O)CC(=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000042852546 KG Annotated Mild Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=Nc4ccc(NS(C)(=O)=O)cc4S(=O)(=O)C3)c2O)s1 ZINC000042852608 KG Annotated Anodyne CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2C#N)cc1 ZINC000042852617 KG Annotated Mild COc1cc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(S(=O)(=O)c3ccccc3)c2cc1OS(C)(=O)=O ZINC000042852818 KG Annotated Anodyne CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000042875719 KG Annotated Mild C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccccc3)nn2)O1 ZINC000042877704 KG Annotated Mild C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccccc3)nn2)O1 ZINC000042877710 KG Annotated Mild CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN3CCN(c4ccccc4)CC3)nn2)O1 ZINC000042877869 KG Annotated Mild CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cnccn3)s1)n2CCC(N)=O ZINC000042878612 KG Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H]([C@@H](C)CC)NC(=O)c2csc(n2)CNC(=O)[C@H]2N=C1O[C@@H]2C ZINC000042887359 KG Annotated Anodyne CCCC[C@@H]1CN(S(=O)(=O)N(C)C)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 ZINC000042888200 KG Annotated Anodyne CCCC[C@H]1CN(S(=O)(=O)N(C)C)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 ZINC000042888204 KG Annotated Anodyne CC1=C(C)C(=O)O[C@]2(C1)O[C@@]1(O)C[C@H]3[C@@H](C[C@H](Cl)[C@]4(O)CC=CC(=O)[C@]34C)[C@@H]3CC[C@@](O)([C@@H]2C)[C@]31C ZINC000042889678 KG Annotated Reactive CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]2N=C1O[C@@H]2C ZINC000042891010 KG Annotated Anodyne in-vitro CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC(=O)c3ccc[nH]3)c2)CC1 ZINC000042920945 KG Annotated Anodyne CC(C)[C@@]1(C)C(=O)[C@H](C2=CS(=O)(=O)c3c(CN(C)S(C)(=O)=O)cccc32)C(=O)N1CCC(C)(C)C ZINC000042921551 KG Annotated Anodyne COc1ccc(-c2cc(SC)nc(Nc3nc(NCCCN4CCOCC4)nc(NCCCN4CCOCC4)n3)n2)cc1OC ZINC000042924147 KG Annotated Anodyne CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)[C@@H](c1ccc(F)c(F)c1)N1CCN(S(C)(=O)=O)CC1=O ZINC000042963805 KG Annotated Anodyne CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)[C@H](c1ccc(F)c(F)c1)N1CCN(S(C)(=O)=O)CC1=O ZINC000042963808 KG Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2C[C@](O)([C@@H](C)OC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@H]1O ZINC000042964072 KG Annotated Clean C[C@@H]1C/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(OP(=O)(O)O)cc(OP(=O)(O)O)c2C(=O)O1 ZINC000042964425 KG Annotated Mild COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)N1[C@H](C(=O)O)CS[C@H]31)CC2 ZINC000042964721 KG Annotated Clean COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)N1[C@H]3SC[C@H]1C(=O)O)CC2 ZINC000042964724 KG Annotated Clean COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)N1[C@@H](C(=O)O)CS[C@H]31)CC2 ZINC000042964727 KG Annotated Clean COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)N1[C@@H](C(=O)O)CS[C@@H]31)CC2 ZINC000042964730 KG Annotated Clean CCN1CCN(c2nc(Nc3nc(SC)cc(-c4cc(OC)c(OC)c(OC)c4)n3)nc(N3CCN(CC)CC3)n2)CC1 ZINC000042965058 KG Annotated Anodyne CCN1CCN(c2nc(Nc3nc(SC)cc(-c4ccc(OC)c(OC)c4)n3)nc(N3CCN(CC)CC3)n2)CC1 ZINC000042965553 KG Annotated Anodyne CN1CCN(CC(=O)Nc2cc(O)c(Cn3nc(-c4ccc(C(F)(F)F)cc4)oc3=O)cc2Cl)CC1 ZINC000042965930 KG Annotated Clean CC(C)n1c(=O)c(C(=O)NC2C[C@@H]3CC[C@H](C2)N3CCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 ZINC000042966409 KG Annotated Anodyne O=C(c1ccccc1)c1c(C(=O)N2CCN(C(=O)CO[N+](=O)[O-])CC2)nn(-c2ccccc2)c1-c1ccccc1 ZINC000043012462 KG Annotated Anodyne O=C(NCCc1ccc(OCCN2CCOCC2)c(Br)c1)c1cc(Br)c[nH]1 ZINC000043015021 KG Annotated Anodyne CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)[C@@H](c1ccc(F)c(F)c1)N1CCNCC1=O ZINC000043018602 KG Annotated Anodyne CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)[C@H](c1ccc(F)c(F)c1)N1CCNCC1=O ZINC000043018605 KG Annotated Anodyne CS(=O)(=O)c1ccc(CO/N=C2/C(=O)N(Cc3nc4ccccc4n3CCCCO)c3ncccc32)cc1 ZINC000043021601 KG Annotated Mild CC(=O)O[C@H]1C=C2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)c1ccccc1O ZINC000043021689 KG Annotated Anodyne CCCn1ncc2cc3c(c(O)c2c1=O)-c1c(O)c2c(c(OC)c1CC3)C(=O)c1c(cc(O)c(C)c1O)C2=O ZINC000043022043 KG Annotated Clean O=C1OCC/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(OP(=O)(O)O)cc(O)c21 ZINC000043022504 KG Annotated Mild Cn1c(C2=CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O ZINC000043065330 KG Annotated Anodyne COc1cc(C(=O)N/N=C2\C(=O)N(CN3CCCC3)c3ccc(C)c(Br)c32)cc(OC)c1OC ZINC000043066330 KG Annotated Reactive C[C@@](Cc1ccc(Oc2cc(N3CCN(c4ncccn4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O ZINC000043071426 KG Annotated Anodyne CO/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O ZINC000043071542 KG Annotated Mild COC[C@@H]1C[C@@H](NC(=O)c2ccc(Cl)s2)CN1CC(=O)Nc1ccc(-n2ccccc2=O)cc1F ZINC000043077953 KG Annotated Anodyne O=C(CN1CCOCC1)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4)nc23)cc1 ZINC000043119696 KG Annotated Anodyne O=C1OCC/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(OCOP(=O)(O)O)cc(O)c21 ZINC000043123522 KG Annotated Mild COc1ccc([C@@](C)(O)[C@@]2(O)c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1OC ZINC000043152161 KG Annotated Anodyne COc1cc([C@@H]2c3cc4c(cc3[C@](O)(C3(O)CCCCC3)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC ZINC000043152163 KG Annotated Anodyne O=C(O)c1scc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12 ZINC000043152961 KG Annotated Anodyne COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1c(OC)ccc(F)c1F ZINC000043152963 KG Annotated Anodyne COCCOc1ccc(F)c(F)c1COc1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1 ZINC000043152964 KG Annotated Anodyne COc1ccc2c(c1)nc([S@@](=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1 ZINC000043170287 KG Annotated Anodyne in-vivo Brc1cnc2nc(-c3ccc(CN4CCOCC4)cc3)[nH]c2c1N1CCN(Cc2cncnc2)CC1 ZINC000043170397 KG Annotated Anodyne CC(C)(C)[C@H]1C(O)=C(C2=C(C#N)S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1 ZINC000043172195 KG Annotated Reactive CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O ZINC000043194715 KG Annotated Anodyne CNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@]3(CC(=O)N(C(C)C)C3=O)C2)CC1 ZINC000043197870 KG Annotated Anodyne COc1cc(OC)nc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](OC)C3)sc2C(=O)O)n1 ZINC000043201709 KG Annotated Anodyne CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)CC2)n1 ZINC000043203967 KG Annotated Anodyne NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3ccc(N4CCS(=O)(=O)CC4)nn3)ccc12 ZINC000043205756 KG Annotated Anodyne C=CCN(C(=O)Cc1ccc(S(=O)(=O)NC)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000043206340 KG Annotated Mild CCS(=O)(=O)N1CCC(n2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cnc4c(OC)cccc4c32)CC1 ZINC000043206861 KG Annotated Bother COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCC(NS(C)(=O)=O)CC3)c12 ZINC000043206863 KG Annotated Bother COc1cc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)ccc1OCC(=O)N1CCCCC1 ZINC000043207155 KG Annotated Anodyne NC(=O)C12CC3C[C@@H](C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)[C@H](C3)C2 ZINC000043207583 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000043322581 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000043322584 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000043322853 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 ZINC000043322857 KG Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)c7ccccc7)(CC5)CC6)cc3C4=O)C[C@H]12 ZINC000043335261 KG Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)Nc7ccccc7)(CC5)CC6)cc3C4=O)C[C@H]12 ZINC000043352276 KG Annotated Mild CCCCCCCCCCCCCOC(=O)[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1 ZINC000043362232 KG Annotated Mild CCCCCCCCCCCCCOC(=O)[C@H]1CC[C@@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1 ZINC000043362233 KG Annotated Mild CN(C)CCCNC(=S)N/N=C/c1c2ccccc2c(/C=N/NC(=S)NCCCN(C)C)c2ccccc12 ZINC000043397125 KG Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@@H]2O[C@H](C)[C@H]4OC(=S)O[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000043504131 KG Annotated Mild CCc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000043511657 KG Annotated Anodyne CCc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000043511660 KG Annotated Anodyne Cc1ccc(Cn2ncn(-c3ccc(CN(C)C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000043523559 KG Annotated Anodyne Cc1ccc(Cn2ncn(-c3ccc(CN(C)C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000043523562 KG Annotated Anodyne CCOc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCN(CC)CC2)c(O)c(N2CCN(CC)CC2)c1 ZINC000043523755 KG Annotated Clean Cc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000043523965 KG Annotated Anodyne Cc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1 ZINC000043523968 KG Annotated Anodyne CN(Cc1ccc(-n2cnn(CC(=O)c3ccc(F)cc3F)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043523995 KG Annotated Anodyne CN(Cc1ccc(-n2cnn(CC(=O)c3ccc(F)cc3F)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043523998 KG Annotated Anodyne Cc1cccc(Cn2ncn(-c3ccc(CN(C)C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)c1 ZINC000043524342 KG Annotated Anodyne Cc1cccc(Cn2ncn(-c3ccc(CN(C)C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)c1 ZINC000043524345 KG Annotated Anodyne O=S(=O)(/N=C1\NCCN1C(=S)SN1CCn2c1nsc2=S)c1ccc(Cl)c(Cl)c1 ZINC000043524503 KG Annotated Mild O=S(=O)(/N=C1\NCCN1C(=S)SN1CCn2c1nsc2=S)c1ccc(C(F)(F)F)cc1 ZINC000043531785 KG Annotated Mild CC(C)(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCN(c3ccc(N4C[C@H](CNC(N)=S)OC4=O)cc3F)CC2)cc1 ZINC000043532233 KG Annotated Anodyne COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(C(=O)N3CCOCC3)C=CC(=O)[C@]12C ZINC000043532383 KG Annotated Mild C=C(CO)[C@H]1O[C@@](O)([C@@H](O)[C@H]2C[C@@H]3O[C@]4(CC[C@@]5(CC=C[C@H](/C=C/CCC(=O)O)O5)O4)[C@@H](C)C[C@@H]3O2)[C@H](C)C[C@@H]1C ZINC000043544018 KG Annotated Mild C=C(C)[C@H](CC[C@@H](C)[C@@H]1CC[C@](C)(O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@H]2CCC(C)=C[C@@H]12)OO ZINC000043562006 KG Annotated Reactive C=C(C)[C@@H](CC[C@@H](C)[C@@H]1CC[C@](C)(O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@H]2CCC(C)=C[C@@H]12)OO ZINC000043562007 KG Annotated Reactive COc1ccc2c(c1OS(=O)(=O)C(F)(F)F)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000043562061 KG Annotated Unstable CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46C[C@H]4O[C@@]4(C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O ZINC000043562126 KG Annotated Anodyne CC1=C(C)[C@@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]45C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O ZINC000043562155 KG Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N([C@H](C)c3cnc[nH]3)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000043569606 KG Annotated Anodyne COc1cc([C@H]2SC[C@@H]3C(=O)N4[C@@H](CS[C@@H]4c4cc(OC)c(OC)c(OC)c4)C(=O)N32)cc(OC)c1OC ZINC000043569705 KG Annotated Anodyne COc1cc([C@@H]2SC[C@@H]3C(=O)N4[C@H](CS[C@@H]4c4cc(OC)c(OC)c(OC)c4)C(=O)N32)cc(OC)c1OC ZINC000043569710 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](OCCCCCCCCCCCCCC[C@H](C)C(=O)C2=C(O)N(C)[C@H](C)C2=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000043589957 KG Annotated Mild CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1 ZINC000043606333 KG Annotated Mild CC(=O)O[C@]12OC[C@@]3(C)C(=O)C=C[C@@](C)([C@H]31)[C@H]1[C@@H](O)[C@H](OC(=O)C(C)C)[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]1(C)C2=O ZINC000043617237 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C(=O)CCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000043640898 KG Annotated Anodyne CC1=C(C)[C@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]45C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O ZINC000043640950 KG Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000043641119 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000043641121 KG Annotated Anodyne COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C(=O)/C=C\c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000043641152 KG Annotated Mild COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H](C(=O)/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 ZINC000043649894 KG Annotated Mild CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CO[C@@H]2O[C@H](C)[C@H]4O[C@H](C)O[C@H]4[C@@H]2O)[C@@]13C(=O)O ZINC000043663942 KG Annotated Mild CN1CCN(CCCN2N=C3/C(=C/c4ccc([S@](C)=O)cc4)COC[C@H]3[C@@H]2c2ccc([S@](C)=O)cc2)CC1 ZINC000043664447 KG Annotated Anodyne CNC(=O)N(C)C(=O)O[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000043693133 KG Annotated Anodyne CCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@](O)(CO)c4ccccc4[C@@]21O3 ZINC000043706156 KG Annotated Anodyne CCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@H]2C(C)(C)[C@@]1(C)[C@@]13C[C@](O)(CO)c4ccccc4[C@@]21O3 ZINC000043706158 KG Annotated Anodyne CCC[N+]12CC[N+](Cc3ccc4c(c3)C(=O)c3ccc(C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6[C@H]5C)cc3-4)(CC1)CC2 ZINC000043845648 KG Annotated Bother CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000043888703 KG Annotated Anodyne COCCOCO[C@]1(C)CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000043939004 KG Annotated Anodyne Nc1cc2c(=O)c(C(=O)O)cn(N3CCN(c4ccccn4)CC3)c2cc1N1CCN(c2nc3ccccc3s2)CC1 ZINC000043990382 KG Annotated Anodyne C=C(CO)[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H]3O[C@@]4(CC[C@]5(CC=C[C@@H](/C=C/CCC(=O)O)O5)O4)[C@H](C)C[C@H]3O2)[C@H](C)C[C@@H]1C ZINC000044018466 KG Annotated Mild CC(=O)NS(=O)(=O)c1cccc(-c2ccc(/C=C3/C(=O)NN(c4cccc(C(F)(F)F)c4)C3=O)o2)c1 ZINC000044031773 KG Annotated Clean C/C=C/C=C/c1cc2cc3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C2=C(C(=O)c3c(O)c(N(C)C)cc(O)c3C2=O)C1=O ZINC000044031799 KG Annotated Mild COS(=O)(=O)CCC(=O)N1CCN(C(=S)SCCC(C#N)(c2ccccc2)c2ccccc2)CC1 ZINC000044031847 KG Annotated Mild O=S(=O)(/N=C1\NCCN1C(=S)SN1CCn2c1nsc2=S)c1ccc(Cl)cc1Cl ZINC000044032022 KG Annotated Mild CN(Cc1ccc(-n2cnn(Cc3ccccc3F)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000044053134 KG Annotated Anodyne CN(Cc1ccc(-n2cnn(Cc3ccccc3F)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000044053137 KG Annotated Anodyne CN(Cc1ccc(-n2cnn(Cc3ccc(F)cc3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000044053147 KG Annotated Anodyne CN(Cc1ccc(-n2cnn(Cc3ccc(F)cc3)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000044053150 KG Annotated Anodyne CO[C@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)C[C@H]3O[C@@]12O ZINC000044069950 KG Annotated Anodyne in-vitro CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](N)CF)cc(N(C)C[C@H]2C[C@H]2C)n1 ZINC000044086536 KG Annotated Anodyne CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](N)CF)cc(N(C)C[C@@H]2C[C@H]2C)n1 ZINC000044086539 KG Annotated Anodyne CCCN(C(=O)[C@@H](CC(=O)OC)C(=O)O)C1=C(C)C[C@H](c2ccccc2)N(Cc2ccc(C(=N)N)cc2)C1=O ZINC000044086815 KG Annotated Anodyne CC(=O)O[C@@H]1[C@H](O)[C@H](OCCCCCCCCCCCCCC[C@H](C)C(=O)C2=C(O)N(C)[C@H](C)C2=O)O[C@H](CO)[C@H]1O ZINC000044093928 KG Annotated Mild O=S(=O)(/N=C1\NCCN1C(=S)SN1CCn2c1nsc2=S)c1cc(Cl)cc(Cl)c1 ZINC000044202151 KG Annotated Mild C=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](O)[C@H](O)[C@@]23C(=C[C@H](OC(=O)CCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O ZINC000044220699 KG Annotated Mild in-vitro CC1=C[C@H]2O[C@@H]3[C@H](O[C@@H]4CCCCO4)[C@@H](OC(=O)CCl)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)CCl)CC1 ZINC000044247193 KG Annotated Reactive Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@@H]2Cc3cc(-c4ccccc4)ccc3N(Cc3cncn3C)C2)c1 ZINC000044281081 KG Annotated Anodyne Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@H]2Cc3cc(-c4ccccc4)ccc3N(Cc3cncn3C)C2)c1 ZINC000044281085 KG Annotated Anodyne COc1cc(/C=C/C(=O)O[C@H]2C[C@H]3[C@H](O)[C@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)[C@@H](C2)N3C)cc(OC)c1OC ZINC000044281753 KG Annotated Anodyne CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@@]45[C@@H](CC[C@@H]4[C@](C)([C@H]4C[C@H](C)[C@@H](C)C(=O)O4)O[C@H]5O)[C@@H]3C[C@H]3O[C@]132 ZINC000044281781 KG Annotated Mild CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]45[C@@H](O)O[C@@](C)([C@H]6C[C@H](C)[C@@H](C)C(=O)O6)[C@H]4CC[C@H]5[C@@H]3C[C@H]3O[C@]132 ZINC000044281784 KG Annotated Mild Cn1cnc(S(=O)(=O)N(CC2CCN(c3ncccn3)CC2)[C@@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1 ZINC000044305380 KG Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](OC)C(C)(C)[C@@H](C[C@H](O)CCC/C=C/C=C/C(=O)OC)O2)O[C@H](C)[C@@H]1C ZINC000044305565 KG Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](OC)C(C)(C)[C@@H](C[C@@H](O)CCC/C=C/C=C/C(=O)OC)O2)O[C@H](C)[C@@H]1C ZINC000044305569 KG Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](OC)C(C)(C)[C@@H](C[C@H](O)CCC/C=C/C=C/C(=O)O)O2)O[C@H](C)[C@@H]1C ZINC000044305663 KG Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](OC)C(C)(C)[C@@H](C[C@@H](O)CCC/C=C/C=C/C(=O)O)O2)O[C@H](C)[C@@H]1C ZINC000044305666 KG Annotated Mild Cc1cccc(NC(=O)NCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CCN(C[C@@H]5CCCO5)CC4)O3)nn2)c1 ZINC000044305948 KG Annotated Mild Cc1cccc(NC(=O)NCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CCN(C[C@H]5CCCO5)CC4)O3)nn2)c1 ZINC000044305953 KG Annotated Mild C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccccc3[N+](=O)[O-])nn2)O1 ZINC000044306011 KG Annotated Mild C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccccc3[N+](=O)[O-])nn2)O1 ZINC000044306017 KG Annotated Mild CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccc(C[n+]2ccccc2)cc1 ZINC000044306391 KG Annotated Anodyne COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NP(=O)(O)O ZINC000044306520 KG Annotated Anodyne COc1oc2cc(O)c(O)c(C(=O)O)c2c(=O)c1-c1c(C(C)=O)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc2c1C(C)=O ZINC000044306572 KG Annotated Clean COc1cccc(OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CCN(C[C@@H]5CCCO5)CC4)O3)nn2)c1OC ZINC000044306927 KG Annotated Mild COc1cccc(OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CCN(C[C@H]5CCCO5)CC4)O3)nn2)c1OC ZINC000044306933 KG Annotated Mild COc1ccc(OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CCN(C[C@@H]5CCCO5)CC4)O3)nn2)cc1 ZINC000044306984 KG Annotated Mild COc1ccc(OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CCN(C[C@H]5CCCO5)CC4)O3)nn2)cc1 ZINC000044306990 KG Annotated Mild C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN(C)CCc3ccccc3)nn2)O1 ZINC000044307351 KG Annotated Mild C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN(C)CCc3ccccc3)nn2)O1 ZINC000044307359 KG Annotated Mild C=C1C(=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(C(C)(C)O)CC(=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000044307706 KG Annotated Mild Cn1cnc(S(=O)(=O)N(CC2CCN(c3ncccn3)CC2)CC(C)(C)N(Cc2cncn2C)c2ccc(C#N)cc2)c1 ZINC000044307891 KG Annotated Mild Cc1cc(C)c(-c2cc([C@H](C)O/N=C3\[C@H]4CCn5c(=O)n(-c6ccccc6)c(=O)n5[C@@H]4[C@H](O)[C@@H]4O[C@H]34)on2)c(C)c1 ZINC000044308084 KG Annotated Mild Cc1cc(C)c(-c2cc([C@H](C)O/N=C3\[C@H]4CCn5c(=O)n(-c6ccccc6)c(=O)n5[C@H]4[C@H](O)[C@@H]4O[C@H]34)on2)c(C)c1 ZINC000044308087 KG Annotated Mild CCOC(=O)c1cc(C(=O)O[C@H]2C[C@H]3CCN(C)[C@H]3[C@@H]3c4cc5c(cc4C(=O)O[C@@H]23)OCO5)c(C)nc1C ZINC000044350622 KG Annotated Anodyne C=C1C(=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000044350631 KG Annotated Mild C[C@@H]1C[C@H](O)C(=O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@H]3[C@@H](C)C(=O)[C@@H](OC(=O)/C=C/c4ccc(O)cc4)[C@H]2[C@]31C ZINC000044350670 KG Annotated Anodyne CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccccc1C[n+]1ccccc1 ZINC000044350846 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C/C=C\[C@H](OCCC4=CCOC4=O)[C@@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)/C=C(\C)CCO)CC1 ZINC000044351094 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C/C=C\[C@@H](OCCC4=CCOC4=O)[C@@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)/C=C(\C)CCO)CC1 ZINC000044351096 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C/C=C\[C@H](OCCC4=CCOC4=O)[C@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)/C=C(\C)CCO)CC1 ZINC000044351098 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C/C=C\[C@@H](OCCC4=CCOC4=O)[C@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)/C=C(\C)CCO)CC1 ZINC000044351100 KG Annotated Anodyne CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[N+]2(C)CCCC2)c1 ZINC000044351570 KG Annotated Bother O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN(C(=O)CCSCCS(=O)(=O)O)C/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000044351824 KG Annotated Mild COc1cc2c(cc1OCCCSc1nnc3n1S(=O)(=O)c1ccccc1N3C)N=C[C@@H]1CCCN1C2=O ZINC000044352204 KG Annotated Anodyne O=S(=O)(/N=C(\O)NCCCCCN/C(O)=N/S(=O)(=O)c1cccc(Cl)c1)c1cccc(Cl)c1 ZINC000044352209 KG Annotated Mild C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCNC(=O)OCc3ccccc3)nn2)O1 ZINC000044352239 KG Annotated Mild C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCNC(=O)OCc3ccccc3)nn2)O1 ZINC000044352242 KG Annotated Mild CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)CC(c1c(O)c(-c3cccs3)nn(CC3CCCC3)c1=O)=N2 ZINC000044352549 KG Annotated Anodyne O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000044352600 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C(=O)C(N)=O)CCCCCCCCCC1(C)C)C3(C)C ZINC000044358217 KG Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)CC(c1c(O)c(-c3cccs3)nn(Cc3ccccc3)c1=O)=N2 ZINC000044358413 KG Annotated Anodyne CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(N(C)S(C)(=O)=O)cc3S(=O)(=O)C2)c1=O ZINC000044358444 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(O)CC[C@]34OC(=O)C[C@H]3OC(C)(C)[C@@H]4C[C@H]2[C@]23O[C@H]2C[C@H]([C@@H](C)[C@H]2CC=C(C)C(=O)O2)[C@@]13C ZINC000044358565 KG Annotated Anodyne COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C4(CN5CCCC5=O)CC4)cc2)CC3)cc1 ZINC000044358907 KG Annotated Anodyne O=C(CN1CCN(Cc2cccc3c2OCO3)CC1)Nc1ccc2c(c1)CCc1nnc(Cc3ccccc3)n1-2 ZINC000044359378 KG Annotated Anodyne Cn1cnc(S(=O)(=O)N(CC2CCN(c3ncccn3)CC2)[C@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1 ZINC000044359392 KG Annotated Mild C=C1C[C@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@]2(O)[C@H]1OC(C)=O ZINC000044359841 KG Annotated Mild Cn1cncc1CN1C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)C[C@@H]2CC(C#N)=CC=C21 ZINC000044361150 KG Annotated Reactive Cn1cncc1CN1C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)C[C@@H]2CC(C#N)=CC=C21 ZINC000044361156 KG Annotated Reactive O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000044386353 KG Annotated Bother O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000044386356 KG Annotated Bother CO[C@H]1CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc1cc2 ZINC000044387517 KG Annotated Anodyne CCCO[C@@H]1CN(S(=O)(=O)C2CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 ZINC000044388402 KG Annotated Anodyne CCCO[C@H]1CN(S(=O)(=O)C2CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 ZINC000044388405 KG Annotated Anodyne CCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)N(C)C1 ZINC000044388414 KG Annotated Mild COc1cccc(-c2c(C)n(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F ZINC000044403935 KG Annotated Anodyne O=C1C2=C(C3=NCCc4c(Br)[nH]c1c43)C1(C=C(Br)C(O)C(Br)=C1)CCN2 ZINC000044404266 KG Annotated Mild CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000044404419 KG Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000044404763 KG Annotated Anodyne CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)O[C@H](CCCCCCC)CC(=O)N[C@@H](CO)C(=O)O1 ZINC000044405483 KG Annotated Mild COC(=O)[C@@](C)(O)[C@](O)(C[C@H](C)CC/C=C(/C)CC/C=C(/C)CCCC1=CCN(CC(=O)O)C1=O)C(=O)OC ZINC000044406019 KG Annotated Anodyne COC(=O)[C@](C)(O)[C@](O)(C[C@H](C)CC/C=C(/C)CC/C=C(/C)CCCC1=CCN(CC(=O)O)C1=O)C(=O)OC ZINC000044406023 KG Annotated Anodyne C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000044406126 KG Annotated Mild in-vitro biogenic COC(=O)[C@@](C)(O)[C@](O)(C[C@H](C)CCC/C(C)=C/CC/C(C)=C/CCC1=CCN(CC(=O)O)C1=O)C(=O)OC ZINC000044406378 KG Annotated Anodyne COC(=O)[C@](C)(O)[C@](O)(C[C@H](C)CCC/C(C)=C/CC/C(C)=C/CCC1=CCN(CC(=O)O)C1=O)C(=O)OC ZINC000044406382 KG Annotated Anodyne Cc1oc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cn(C)c2ccc(Cl)cc12 ZINC000044406399 KG Annotated Anodyne CCC[C@H]1C(=O)N([C@@H](CCC(=O)OC)Sc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)S(=O)(=O)N1C ZINC000044416841 KG Annotated Anodyne CCC[C@H]1C(=O)N([C@H](CCC(=O)OC)Sc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)S(=O)(=O)N1C ZINC000044416846 KG Annotated Anodyne COc1cc2c(cc1OS(C)(=O)=O)c(C(=O)c1cc(OC)c(OC)c(OC)c1)cn2S(=O)(=O)c1ccccc1 ZINC000044417578 KG Annotated Anodyne C=C/C(=C\[C@H]1C(=O)[C@H](OC(C)=O)C[C@H]2C(C)(C)[C@H](O)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]21C)C(C)=O ZINC000044417701 KG Annotated Mild CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cnccc2C)cc1 ZINC000044417977 KG Annotated Anodyne CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccc(OC)c2)cc1 ZINC000044419096 KG Annotated Anodyne C=C1C(=O)C=C[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000044419335 KG Annotated Mild COc1ccc(CSCCN(CCSCc2ccc(OC)cc2)CC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 ZINC000044430818 KG Annotated Anodyne COCCOCOc1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@@H](O)[C@H](CC(=O)O)N2C(=O)c1ccccc1 ZINC000044431003 KG Annotated Anodyne O=C(OCOP(=O)(CCN1CCCNc2c1c(=O)c2=O)OCOC(=O)C1CCCCC1)C1CCCCC1 ZINC000044431084 KG Annotated Anodyne C[C@@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN3CCN(c4ccccc4)CC3)nn2)O1 ZINC000044431107 KG Annotated Mild C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCc3ccccc3)nn2)O1 ZINC000044431235 KG Annotated Mild C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCc3ccccc3)nn2)O1 ZINC000044431237 KG Annotated Mild C=C([C@@H]1C[C@@H](Cl)[C@](C)(O)[C@H](OC(C)=O)[C@@H]1OC(=O)/C(C)=C\C)[C@@H](C[C@H](O)[C@@H](C)OC)OC(=O)/C(C)=C\C ZINC000044431443 KG Annotated Reactive C=C([C@@H]1C[C@@H](Cl)[C@](C)(O)[C@H](OC(C)=O)[C@@H]1OC(=O)/C(C)=C\C)[C@@H](C[C@H](O)[C@H](C)OC)OC(=O)/C(C)=C\C ZINC000044431446 KG Annotated Reactive CC(C)(C)CCN1C(=O)[C@@H](C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@H]2CCCCCC[C@@H]21 ZINC000044431704 KG Annotated Anodyne CC(C)(C)CCN1C(=O)[C@@H](C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2CCCCCC[C@@H]21 ZINC000044431710 KG Annotated Anodyne COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@](C)(CC[C@]4(O)C(C)(C)C=CC(=O)[C@]42C)O3)cc(OC)c1OC ZINC000044681225 KG Annotated Mild C[C@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@H](O)c1ccccc1 ZINC000004500072 KG Annotated Anodyne C[C@@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@H](O)c1ccccc1 ZINC000004500073 KG Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@@H](O)c1ccccc1 ZINC000004500074 KG Annotated Anodyne C[C@@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1)[C@@H](O)c1ccccc1 ZINC000004500075 KG Annotated Anodyne COc1cc(CNC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)cc(OC)c1OC ZINC000004500304 KG Annotated Anodyne COc1cc(CNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)cc(OC)c1OC ZINC000004500305 KG Annotated Anodyne COc1cc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)cc(OC)c1OC ZINC000004500306 KG Annotated Anodyne COc1cc(CNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)cc(OC)c1OC ZINC000004528211 KG Annotated Anodyne Cc1c(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c12 ZINC000004574852 KG Annotated Anodyne Cc1c(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12 ZINC000004574870 KG Annotated Anodyne Cc1c(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)c[nH]c1C(=O)Nc1c(O)c2ccc(O)c(C)c2oc1=O ZINC000004654788 KG Annotated Anodyne in-vitro CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(Cl)c4Cl)CC3)nc21 ZINC000045256967 KG Annotated Anodyne CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(C(F)(F)F)cc4)CC3)nc21 ZINC000045259335 KG Annotated Anodyne CSC(=S)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000045259632 KG Annotated Bother CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc(Cl)ccc4Cl)CC3)nc21 ZINC000045261144 KG Annotated Anodyne C=CCN1c2ccc(OC)cc2[C@]23CCC(=O)N(Cc4ccccc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000045315809 KG Annotated Mild C=CCN1c2ccc(OC)cc2[C@]23CCC(=O)N(Cc4ccccc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13 ZINC000045315813 KG Annotated Mild CCn1c(=O)/c(=C/C=C2\Sc3ccccc3N2C)s/c1=C\c1sc2ccc(F)cc2[n+]1CCO ZINC000045324649 KG Annotated Anodyne CC(C)[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1 ZINC000045356243 KG Annotated Anodyne CC(C)[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1 ZINC000045356246 KG Annotated Anodyne Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1 ZINC000045369194 KG Annotated Anodyne Cc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(Cc3cccnc3)C(=O)[C@H]24)cc1 ZINC000045369199 KG Annotated Anodyne CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](COC(=O)N4O[C@H]5C=C[C@@H]4C5)OC3=O)cc2F)CC1 ZINC000045372816 KG Annotated Anodyne CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](COC(=O)N4O[C@@H]5C=C[C@H]4C5)OC3=O)cc2F)CC1 ZINC000045372820 KG Annotated Anodyne C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4O)c(=O)n32)cc1OCC ZINC000045385236 KG Annotated Mild C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4O)c(=O)n32)cc1OCC ZINC000045385240 KG Annotated Mild CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC12C[C@H]3C[C@@H](C1)CC(C(=O)OC1COC1)(C3)C2 ZINC000045495436 KG Annotated Anodyne COc1cc(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@@H](N)C(=O)c3ccccc3)C2(C)C)c2ncccc2c1 ZINC000045496329 KG Annotated Anodyne COc1cc(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@@H](N)C(=O)c3ccccc3)C2(C)C)c2ncccc2c1 ZINC000045496331 KG Annotated Anodyne O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccccc1 ZINC000473082646 KG Annotated Clean CC(C)[C@]1(n2cc(-c3ccc4c(c3)OCCO4)nn2)Oc2c(cc3ccc(=O)oc3c2CN2CCN(C)CC2)C1=O ZINC000473083307 KG Annotated Anodyne CC(C)[C@@]1(n2cc(-c3ccc4c(c3)OCCO4)nn2)Oc2c(cc3ccc(=O)oc3c2CN2CCN(C)CC2)C1=O ZINC000473083309 KG Annotated Anodyne COc1nc(-n2cnc(C)c2)ncc1-c1cn([C@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1 ZINC000473083957 KG Annotated Anodyne COc1nc(-n2cnc(C)c2)ncc1-c1cn([C@@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1 ZINC000473083961 KG Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)c1nc2c3c4c(sc3nc(C)n2n1)CCc1ccccc1-4 ZINC000473084910 KG Annotated Anodyne CSc1cccc(N=c2[nH]c(-c3cc(OCC(=O)O)c(OCC(=O)O)c(OCC(=O)O)c3)cs2)c1 ZINC000473086093 KG Annotated Anodyne O=C(O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 ZINC000473086248 KG Annotated Anodyne Cc1cc(Nc2ncc(Cl)c(=Nc3cn(C)nc3S(=O)(=O)C(C)C)[nH]2)c(OC2CC2)cc1S(C)(=O)=O ZINC000473088017 KG Annotated Anodyne COc1ccc(/C=C/C(=O)NCc2cn([C@@]3(C(C)C)Oc4cc5oc(=O)ccc5cc4C3=O)nn2)c(OC)c1 ZINC000473088668 KG Annotated Anodyne COc1ccc(/C=C/C(=O)NCc2cn([C@]3(C(C)C)Oc4cc5oc(=O)ccc5cc4C3=O)nn2)c(OC)c1 ZINC000473088671 KG Annotated Anodyne COc1ccc(/C=C/C(=O)NCc2cn([C@]3(C(C)C)Oc4c(cc5ccc(=O)oc5c4CN4CCN(C)CC4)C3=O)nn2)c(OC)c1 ZINC000473089655 KG Annotated Anodyne COc1ccc(/C=C/C(=O)NCc2cn([C@@]3(C(C)C)Oc4c(cc5ccc(=O)oc5c4CN4CCN(C)CC4)C3=O)nn2)c(OC)c1 ZINC000473089660 KG Annotated Anodyne C=C(CCCC(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000473090152 KG Annotated Mild N#Cc1cccc(COc2ccc3c(c2)CN2C(=O)CN(C4CCN(CC(F)(F)F)CC4)C(=O)[C@H]2C3)c1 ZINC000473090340 KG Annotated Mild O=C(Nc1ccc(I)cc1)C(=O)Nc1ccc(NC(=O)[C@H](c2ccccc2)S(=O)(=O)O)cc1 ZINC000473090638 KG Annotated Anodyne O=C(Nc1ccc(I)cc1)C(=O)Nc1ccc(NC(=O)[C@@H](c2ccccc2)S(=O)(=O)O)cc1 ZINC000473090645 KG Annotated Anodyne CN(C)C/C=C/C(=O)Nc1cccc(Oc2nc(N=c3[nH][nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1 ZINC000473090691 KG Annotated Anodyne COC(=O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 ZINC000473090898 KG Annotated Anodyne COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(C(=O)N3CCN(CC(=O)c4ccc(S(C)(=O)=O)cc4)CC3)C2=O)cc1OC ZINC000473095683 KG Annotated Anodyne Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3nc(O)c(C)cc23)c1 ZINC000473096833 KG Annotated Anodyne CCc1cc2c(-c3cncc(C)c3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2nc1O ZINC000473096845 KG Annotated Anodyne CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c(NC(=S)Nc2ccccc2)c1C#N ZINC000473096885 KG Annotated Mild CCN(CC)CCNC(=O)N=c1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)cn2[nH]1 ZINC000473097904 KG Annotated Anodyne C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3cnn(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)c3)ncc2Cl)c1 ZINC000473099099 KG Annotated Anodyne C=C(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC(=O)[C@H]13 ZINC000473101793 KG Annotated Mild COc1ccc2c(c1OCCCS(=O)(=O)O)C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CCN1C ZINC000473101955 KG Annotated Anodyne CC(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC(=O)[C@H]13 ZINC000473102944 KG Annotated Anodyne O=C(NO)c1ccc(CN2C(=O)c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3S2(=O)=O)cc1 ZINC000473108550 KG Annotated Anodyne CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C(=O)C1=O ZINC000473110108 KG Annotated Anodyne CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCC2)C(=O)C1=O ZINC000473110940 KG Annotated Anodyne CCCC[C@H]1C(=O)O[C@@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N12 ZINC000473110957 KG Annotated Mild Cc1cc(=Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(NC(=O)/C=C/C(F)(F)F)cc3)n2)[nH][nH]1 ZINC000473110962 KG Annotated Anodyne C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCNC(=N)NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)C(C)(C)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O ZINC000473111901 KG Annotated Mild CC(C)(C)c1cc(=NC(=O)Nc2ccc(-c3cn4c(C(=O)NCCS(C)(=O)=O)csc4n3)cc2)[nH]o1 ZINC000473112044 KG Annotated Anodyne CC(C)OC(=O)OCOc1c2c(c3n(c1=O)[C@]1(CC[C@@H]4C[C@@]41CO)N(C)C3=O)CCN(Cc1ccc(F)c(Cl)c1)C2=O ZINC000473112983 KG Annotated Anodyne CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@H](Cc1ccc(=N)[nH]c1)C(=O)O ZINC000473113277 KG Annotated Anodyne CC1(C)[C@H]2CC[C@]1(C)C[C@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@H](Cc1ccc(=N)[nH]c1)C(=O)O ZINC000473113278 KG Annotated Anodyne CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](Cc1ccc(=N)[nH]c1)C(=O)O ZINC000473113279 KG Annotated Anodyne CC1(C)[C@H]2CC[C@]1(C)C[C@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](Cc1ccc(=N)[nH]c1)C(=O)O ZINC000473113280 KG Annotated Anodyne Cc1c(N=c2nc(Nc3ccc(C#N)cc3)nc(OCCCN3CCOCC3)[nH]2)ccn2cc(C#N)cc12 ZINC000473114262 KG Annotated Mild Cc1ccc(S(=O)(=O)ON2C(=O)C[C@H]2Cn2cc(CNC(=O)c3cc(C(F)(F)F)ccc3Cl)nn2)cc1 ZINC000473115883 KG Annotated Mild Cc1ccc(S(=O)(=O)ON2C(=O)C[C@@H]2Cn2cc(CNC(=O)c3cc(C(F)(F)F)ccc3Cl)nn2)cc1 ZINC000473115884 KG Annotated Mild O=C(CN1CCCCC1)N[C@]1(C(=O)NCc2ccc(Cl)cc2)CSC2=C1C(=O)c1ccccc1C2=O ZINC000473116234 KG Annotated Mild O=C(CN1CCCCC1)N[C@@]1(C(=O)NCc2ccc(Cl)cc2)CSC2=C1C(=O)c1ccccc1C2=O ZINC000473116235 KG Annotated Mild COC[C@H](C)Oc1cc(C#Cc2cccc(OCCN3CCCC3)c2)cc(C(=O)N=c2ccn(C)[nH]2)c1 ZINC000473120243 KG Annotated Mild CNC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1 ZINC000473120678 KG Annotated Anodyne COC[C@H](C)Oc1cc(C#Cc2cccc(NCCN3CCCC3)c2)cc(C(=O)N=c2ccn(C)[nH]2)c1 ZINC000473122781 KG Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@@H](OC(C)=O)C(C)C)[C@H]3O[C@]132 ZINC000473127410 KG Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@H](OC(C)=O)C(C)C)[C@H]3O[C@]132 ZINC000473127416 KG Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@H](OC(C)=O)C(C)C)[C@H]3O[C@]132 ZINC000473127424 KG Annotated Mild C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)[C@@H](OC(C)=O)C(C)C)[C@H]3O[C@]132 ZINC000473127430 KG Annotated Mild COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CCNCCCN(C)C)CC2)nc2ccccc12 ZINC000473128307 KG Annotated Anodyne CC(=O)OCC[C@]1(C)CC[C@@]2(O1)[C@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@H]1[C@@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]12C ZINC000473130709 KG Annotated Anodyne CC(=O)OCC[C@]1(C)CC[C@@]2(O1)[C@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@H]1[C@@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]12C ZINC000473131268 KG Annotated Anodyne Cn1c(CN2C(=O)CN(c3ccc(Oc4ccncc4)cc3)C2=O)nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc21 ZINC000473132445 KG Annotated Mild O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1 ZINC000473132703 KG Annotated Anodyne CCOP(=O)(OCC)[C@@H]1C[C@@H](C(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)ON1C ZINC000473133752 KG Annotated Anodyne CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)ON1C ZINC000473133753 KG Annotated Anodyne CCOCOC[C@H]1O[C@@H](n2cc(C)c(O)nc2=O)C[C@@H]1n1nncc1-c1ccc2cc(OC)ccc2c1 ZINC000473134420 KG Annotated Anodyne CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O ZINC000473134859 KG Annotated Mild O=C(CCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)NCCCNCCCCN(Cc1ccccc1)Cc1ccccc1 ZINC000473135272 KG Annotated Bother COc1cc2c(cc1Nc1ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]1)CCNC(=O)C2 ZINC000473135348 KG Annotated Anodyne CC(=O)OCC[C@]1(C)CC[C@@]2(O1)[C@H](C)C(=O)[C@@H](OC(C)=O)[C@H]1[C@@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]12C ZINC000473135928 KG Annotated Anodyne CC(=O)Oc1ccc(/C=C/C(=O)OCCCn2cc(CCOC(=O)/C=C/c3ccc(OC(C)=O)c(OC(C)=O)c3)nn2)cc1OC(C)=O ZINC000473136022 KG Annotated Anodyne CNC(=O)c1ccc(-c2ccccc2NS(C)(=O)=O)cc1O[C@@H]1CCN(C(=O)c2ccc(C#N)s2)C1 ZINC000473136306 KG Annotated Mild C[C@@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)nc2N=c2cc[nH]cc2)nc1)C(F)(F)F ZINC000473136342 KG Annotated Anodyne C[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)nc2N=c2cc[nH]cc2)nc1)C(F)(F)F ZINC000473136343 KG Annotated Anodyne O=P(O)(O)C(CCc1c([C@H]2Nc3ccccc3[C@@H]2CCC(P(=O)(O)O)P(=O)(O)O)[nH]c2ccccc12)P(=O)(O)O ZINC000473136436 KG Annotated Anodyne O=P(O)(O)C(CCc1c([C@@H]2Nc3ccccc3[C@H]2CCC(P(=O)(O)O)P(=O)(O)O)[nH]c2ccccc12)P(=O)(O)O ZINC000473136437 KG Annotated Anodyne O=P(O)(O)C(CCc1c([C@H]2Nc3ccccc3[C@H]2CCC(P(=O)(O)O)P(=O)(O)O)[nH]c2ccccc12)P(=O)(O)O ZINC000473136438 KG Annotated Anodyne O=P(O)(O)C(CCc1c([C@@H]2Nc3ccccc3[C@@H]2CCC(P(=O)(O)O)P(=O)(O)O)[nH]c2ccccc12)P(=O)(O)O ZINC000473136439 KG Annotated Anodyne NC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccc(Br)cc1 ZINC000473144224 KG Annotated Mild NC[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccc(Br)cc1 ZINC000473144227 KG Annotated Mild CCN1CCN(CCCOc2ccc(N=c3c(C(=O)NN)c[nH]c4ccc(C(F)(F)F)cc34)cc2)CC1 ZINC000473144236 KG Annotated Reactive COC(=O)CCC(=O)NCCOCCOCCn1cc(C/C(C(=O)/C=C/c2ccc(O)c(OC)c2)=C(O)\C=C\c2ccc(O)c(OC)c2)nn1 ZINC000473145112 KG Annotated Mild CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H]1CCO[C@@H](c2nc(C(=O)NCCc3ccccn3)cs2)C1 ZINC000473151543 KG Annotated Anodyne CCN1CCN(CCCNc2ccc(N=c3c(C(=O)NN)c[nH]c4ccc(C(F)(F)F)cc34)cc2)CC1 ZINC000473151603 KG Annotated Reactive NC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccc(OC(F)(F)F)cc1 ZINC000473151895 KG Annotated Mild NC[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccc(OC(F)(F)F)cc1 ZINC000473151896 KG Annotated Mild CC(=O)O[C@H]1C[C@H]([C@@](C)(O)[C@@H]2C[C@H](C)[C@@H](C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@@]12O ZINC000473152427 KG Annotated Mild NC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccc(Cl)cc1 ZINC000473152685 KG Annotated Mild NC[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccc(Cl)cc1 ZINC000473152686 KG Annotated Mild CC1=N[C@H](CC(C)C)C(=O)N(CC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c2cc(C(=O)O)ccc21 ZINC000473153073 KG Annotated Anodyne CN(C)CCNC(=O)c1cc(Cl)c(F)c(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Nc2cn(C(=N)O)c3ccccc23)c1 ZINC000473153262 KG Annotated Anodyne CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(C)O[C@@H](n2cc(-c3cccs3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000473153926 KG Annotated Anodyne CCOC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](n2cc(-c3cccs3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000473153927 KG Annotated Anodyne C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCC(CO)(n3cnnc3)CC2)cc1F ZINC000473154577 KG Annotated Clean COc1nc(OC)c2c(ccn2CC[C@]2(O)NC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)n1 ZINC000473154769 KG Annotated Anodyne COc1nc(OC)c2c(ccn2CC[C@@]2(O)NC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)n1 ZINC000473154770 KG Annotated Anodyne O=C1C=C(Br)[C@]2(CBr)OCCCN3C(=O)C=C(Br)[C@]3(CBr)OCCCN12 ZINC000473154821 KG Annotated Reactive O=C1C=C(Br)[C@@]2(CBr)OCCCN3C(=O)C=C(Br)[C@@]3(CBr)OCCCN12 ZINC000473154822 KG Annotated Reactive O=C1C=C(Br)[C@]2(CBr)OCCCN3C(=O)C=C(Br)[C@@]3(CBr)OCCCN12 ZINC000473154823 KG Annotated Reactive N=C1NCc2cc(Cl)c(c(Cl)c2)NC(=O)CNC/C=C/COc2ccc(cc2)N2CCC[C@H]2C(=O)N1 ZINC000473155270 KG Annotated Clean CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3cc(Br)cc(-c4nn[nH]n4)c3)C[C@H]3C[C@H]32)c2ccccc12 ZINC000473159127 KG Annotated Anodyne CN1CCN(Cc2cc(C(=O)Nc3sc(=Nc4cccc5ncccc45)[nH]c3C(N)=O)cs2)CC1 ZINC000473164910 KG Annotated Anodyne Cc1ncc(CNC2CCN(CCn3c(=O)ccc4ncc(Oc5ccc(S(N)(=O)=O)cc5)cc43)CC2)cc1Cl ZINC000473170744 KG Annotated Anodyne NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1 ZINC000473179085 KG Annotated Bother COC[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cc1nc(C(C)=O)c2ccccn12)c1cccc(Cl)c1F ZINC000473179095 KG Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CS2)c1C ZINC000473179250 KG Annotated Anodyne [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CS2)c1C ZINC000473179263 KG Annotated Anodyne O=C(c1cccc(F)c1-c1ncccn1)N1[C@H]2CC[C@H]1[C@@H](N=c1[nH]ccn3c(Br)cnc13)C2 ZINC000473179276 KG Annotated Anodyne Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(-c4cnn(CC(C)(C)O)c4)n2C2CC3C2)no1 ZINC000473179754 KG Annotated Mild CC(=O)Nc1cccc(N=c2[nH]c3cnc(Nc4ccc(C(=O)NN5CCN(C)CC5)cc4F)nc3n2C(C)C)c1 ZINC000473194352 KG Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N2CC[C@@H](F)C2)CC3)c1 ZINC000473194891 KG Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N2CC[C@@H](F)C2)CC3)c1 ZINC000473194894 KG Annotated Anodyne COc1ccc(COc2ccc(Cn3cnc4cc(-n5cc(C(C)(C)N)nn5)cnc43)cc2OC)cn1 ZINC000473215512 KG Annotated Anodyne Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(Cn4c(C)nc5ccccc54)n2CCO3)no1 ZINC000473227517 KG Annotated Mild Cc1cc(CN([C@H]2C[C@@H](C(=O)O)C2)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O ZINC000473229077 KG Annotated Anodyne Cc1cc(CN([C@H]2C[C@@H](C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(=O)ccn(C)c1=O ZINC000473229078 KG Annotated Anodyne Cc1cc([C@@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2-c2cnn(CC(C)(C)O)c2)no1 ZINC000473243871 KG Annotated Mild COC(=O)[C@@H]1[C@H](C(=O)C(C)C)C[C@@H]2[C@@]3(C)CCC[C@@](C)(C(=O)OC)[C@@H]3CC[C@@]2(C(=O)OC)[C@@H]1C(=O)OC ZINC000473249022 KG Annotated Anodyne COC(=O)[C@@H]1[C@H](C(=O)C(C)C)C[C@@H]2[C@@]3(C)CCC[C@@](C)(C(=O)OC)[C@@H]3CC[C@]2(C(=O)OC)[C@@H]1C(=O)OC ZINC000473249024 KG Annotated Anodyne C=C([C@@H](C[C@@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)[C@]2(C)O[C@@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000473249602 KG Annotated Mild C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)[C@]2(C)O[C@@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000473249603 KG Annotated Mild C=C([C@H](C[C@@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)[C@]2(C)O[C@@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000473249604 KG Annotated Mild C=C([C@@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)[C@]2(C)O[C@@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000473249605 KG Annotated Mild CC1=CN=C(C)[C@@H]1C(=O)O[C@@H](C)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@@]4(O)CC[C@@]1(C)[C@H](CC=C23)C4 ZINC000473249915 KG Annotated Anodyne CC1=CN=C(C)[C@H]1C(=O)O[C@@H](C)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@@]4(O)CC[C@@]1(C)[C@H](CC=C23)C4 ZINC000473249916 KG Annotated Anodyne COc1ccc(/C=N/NC(=O)c2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)cc1 ZINC000473249920 KG Annotated Reactive CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC(=O)[C@@]43C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000474602384 KG Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(=O)n2C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000474604784 KG Annotated Mild CC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCN2CCN(C)CC2)cc1 ZINC000474609686 KG Annotated Anodyne CC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCN2CCOCC2)cc1 ZINC000474609705 KG Annotated Anodyne O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@@H]23)N1CCOCC1 ZINC000474609846 KG Annotated Anodyne CNS(=O)(=O)c1cc(C(N)=O)cc2nc(NCc3ccccc3Cl)n(C[C@H]3CCCCC[C@H]3O)c12 ZINC000049032633 KG Annotated Anodyne C=C([C@@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000049049398 KG Annotated Mild C=C([C@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000049049402 KG Annotated Mild C=C([C@@H](C[C@@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000049049406 KG Annotated Mild in-vitro biogenic C=C([C@H](C[C@@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@H](OC(C)=O)C(=O)[C@@]2(C)O[C@H]2[C@H]1OC(=O)/C(C)=C\C ZINC000049049410 KG Annotated Mild CN1CCN(C(=O)Nc2cccc(/C=C/c3[nH]nc4cc(N5CCCC5)c(NS(C)(=O)=O)cc34)c2)CC1 ZINC000049069347 KG Annotated Anodyne COc1cc2oc3c(S(=O)(=O)NOCc4ccccc4)c(OC)cc(OC)c3c(=O)c2cc1OC ZINC000049071305 KG Annotated Bother CCOc1cc(CCNC(=O)c2c(F)cccc2OCC(=O)N[C@H](CO)Cc2ccccc2)ccc1OC ZINC000049071471 KG Annotated Anodyne CN(C)CCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4C[C@@H]5CC[C@H](C4)O5)c13)O2 ZINC000049073047 KG Annotated Mild CCOC(=O)/C=C/C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC ZINC000049111205 KG Annotated Anodyne Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CCN(CCO)CC4)cc3)ccnc21 ZINC000049125261 KG Annotated Mild CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1[C@@H](CCC(=O)O)C(N)=O ZINC000049181429 KG Annotated Anodyne CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1[C@@H](CCC(=O)O)C(N)=O ZINC000049181435 KG Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)NCc1cccs1 ZINC000049592868 KG Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)NCc1cccs1 ZINC000049592870 KG Annotated Anodyne Cn1c(S)n[n+]2c(N)c(C#N)c(-c3ccccc3OCCCOc3ccccc3-c3c(C#N)c(N)[n+]4nc(S)n(C)c4c3C#N)c(C#N)c12 ZINC000049605575 KG Annotated Mild COc1cc(-c2cc(SC)nc(Nc3nc(NCCCN4CCOCC4)nc(NCCCN4CCOCC4)n3)n2)cc(OC)c1OC ZINC000049615776 KG Annotated Anodyne CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O ZINC000049637668 KG Annotated Mild NCCc1cc2c(O)c(c1)Cc1cc(CCN)cc(c1O)Cc1cc(CCN)cc(c1OCCCO)Cc1cc(CCN)cc(c1O)C2 ZINC000049639492 KG Annotated Anodyne COc1cc(COC(=O)CCCCCO[N+](=O)[O-])cc(OC)c1C(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1 ZINC000049639502 KG Annotated Anodyne COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)nn2)cc1 ZINC000049639747 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049650121 KG Annotated Mild COc1cc(COC(=O)CCCCCO[N+](=O)[O-])c(C(=O)O[C@@H](CNC(C)(C)C)COc2nsnc2N2CCOCC2)c(OC)c1 ZINC000049650344 KG Annotated Anodyne COc1ccc2c3c1O[C@H]1C[C@@H](O[P@@](=O)(NCCN)N(CCCl)CCCl)C=C[C@@]31CCN(C)C2 ZINC000049670123 KG Annotated Reactive COc1ccc2c3c1O[C@H]1C[C@@H](O[P@](=O)(NCCN)N(CCCl)CCCl)C=C[C@@]31CCN(C)C2 ZINC000049670125 KG Annotated Reactive CC(C)(C)C[C@H]1N[C@@H](C(=O)NC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12 ZINC000049678028 KG Annotated Anodyne CCc1cc2c(N3CCN(C(=O)Cc4ccc(F)c(F)c4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1 ZINC000049678917 KG Annotated Anodyne COc1ccc2c(c1)OCCCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000049678978 KG Annotated Anodyne CC(C)/C=C/C[C@@H]1CN(C2CCCC2)[C@H](O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O ZINC000049679519 KG Annotated Anodyne CC(C)/C=C/C[C@@H]1CN(C2CCCC2)[C@@H](O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O ZINC000049679521 KG Annotated Anodyne Nc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(Nc5cccc(N)c5)nc(N[C@@H]5CCNC5)n4)cc3)n2)c1 ZINC000049679538 KG Annotated Anodyne Nc1cccc(Nc2nc(NCCO)nc(NCCc3ccc(Nc4nc(Nc5cccc(N)c5)nc(N[C@H]5CCNC5)n4)cc3)n2)c1 ZINC000049679542 KG Annotated Anodyne N#Cc1c(N)nn2c(N)c3c(nc12)n(-c1nnc(-c2ccccc2)c(-c2ccccc2)n1)n1c(=O)c2ccccc2nc31 ZINC000049679750 KG Annotated Mild COc1cc(/C=N/n2c(-c3ccccc3)nn([C@H]3O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3C(C)=O)c2=S)ccc1O ZINC000049679788 KG Annotated Mild COc1cc(/C=N/n2c(-c3ccccc3)nn([C@@H]3O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3C(C)=O)c2=S)ccc1O ZINC000049679791 KG Annotated Mild CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(N(C)C)c5ccccc45)CC3)nc21 ZINC000049679872 KG Annotated Anodyne CN1C(=N)C([C@@H](CS(=O)(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=N)N(C)C1=O ZINC000049679882 KG Annotated Anodyne CC(=O)O[C@@H]1O[C@H](n2nc(-c3ccccc3)n(/N=C/c3ccc(O)cc3)c2=S)[C@@H](C(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049679895 KG Annotated Mild CC(=O)O[C@@H]1O[C@@H](n2nc(-c3ccccc3)n(/N=C/c3ccc(O)cc3)c2=S)[C@@H](C(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049679897 KG Annotated Mild CC(=O)O[C@H]1O[C@@H](Sc2nc(N)c(C#N)c(-c3ccc4ccccc4c3)c2C#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000049683334 KG Annotated Mild CC(=O)O[C@H]1O[C@@H](Sc2nc(N)c(C#N)c(-c3ccc4ccccc4c3)c2C#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049683338 KG Annotated Mild CN(C)CCNc1nc(Nc2ccc(CCNc3nc(NCCO)nc(Nc4cccc(N)c4)n3)cc2)nc(Nc2cccc(N)c2)n1 ZINC000049694521 KG Annotated Anodyne COc1ccc2c(c1)OCCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000049694979 KG Annotated Anodyne COCO[C@@H]([C@@H]1OC(C)(C)O[C@H]1COC(C)=O)[C@@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2 ZINC000049695003 KG Annotated Anodyne O[C@](CN1CCN(CCCOc2ccc(Br)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000049695006 KG Annotated Anodyne O[C@@](CN1CCN(CCCOc2ccc(Br)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000049695007 KG Annotated Anodyne COc1ccc2c3c1O[C@H]1C[C@@H](O[P@@](=O)(NCCO)N(CCCl)CCCl)C=C[C@@]31CCN(C)C2 ZINC000049695096 KG Annotated Reactive COc1ccc2c3c1O[C@H]1C[C@@H](O[P@](=O)(NCCO)N(CCCl)CCCl)C=C[C@@]31CCN(C)C2 ZINC000049695097 KG Annotated Reactive C=CCN1c2ccc(OC)cc2[C@]23CCC(=O)N(Cc4cc(OC)c(OC)c(OC)c4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000049695282 KG Annotated Mild C=CCN1c2ccc(OC)cc2[C@]23CCC(=O)N(Cc4cc(OC)c(OC)c(OC)c4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13 ZINC000049695283 KG Annotated Mild Cc1cc2c(c(O)c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1C)O3)C(=O)C[C@@](C)([C@@H]1OC(=O)C[C@H]1O)O2 ZINC000049695570 KG Annotated Anodyne in-vivo COc1ccc2c(c1)OC/C=C\CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000049708722 KG Annotated Anodyne COc1ccc2c(c1)OCCCC/C=C\CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@@H]13)S2(=O)=O ZINC000049708724 KG Annotated Anodyne CCOC(=O)[C@H](C)NC(=O)/C=C\C(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1 ZINC000049709357 KG Annotated Mild Cc1ccc(Cl)cc1N1CCN(Cc2nn[nH]c2CNS(=O)(=O)c2ccc(I)cc2)CC1 ZINC000049709514 KG Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)c1cccs1 ZINC000049709873 KG Annotated Anodyne O[C@](CN1CCN(CCCOc2ccccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000049710451 KG Annotated Anodyne O[C@@](CN1CCN(CCCOc2ccccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F ZINC000049710456 KG Annotated Anodyne Cc1cc2cc(N/C(=N\C(=O)c3cccc(C(N)=O)c3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 ZINC000049722700 KG Annotated Mild O[C@H](CNCCNC[C@@H](O)COC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2)COC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 ZINC000049722778 KG Annotated Anodyne O[C@@H](CNCCNC[C@H](O)COC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2)COC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 ZINC000049722779 KG Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)Nc1nnc(o1)CCCCc1ccc3ccnc(c3c1)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049723167 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)CC(=O)NCCCCCc1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049723242 KG Annotated Mild CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc(N)c3cc(S(N)(=O)=O)ccc43)cc2c1 ZINC000049723339 KG Annotated Reactive CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(N)c3cc(S(N)(=O)=O)ccc43)cc2c1 ZINC000049723340 KG Annotated Reactive C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCC/C=C\c1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049744778 KG Annotated Mild COc1cc2c(O[C@H]3OC[C@@H](OC)[C@@H](OC)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000049744911 KG Annotated Anodyne COc1cc2c(O[C@@H]3OC[C@@H](OC)[C@@H](OC)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000049744913 KG Annotated Anodyne Cc1cc(O)c2c(c1-c1ccc3c(c1O)C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1C)O3)O[C@](C)([C@@H]1OC(=O)C[C@H]1O)CC2=O ZINC000049745074 KG Annotated Anodyne in-vitro Cc1cc2cc(N/C(=N\S(=O)(=O)c3ccccc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 ZINC000049745409 KG Annotated Mild COC(=O)c1ccc(O)c(-c2nc(C(=O)NCCOCCOCCNC(=O)c3csc(-c4cc(C(=O)OC)ccc4O)n3)cs2)c1 ZINC000049746643 KG Annotated Anodyne CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNS(N)(=O)=O)c2cccc(Cl)c2)C1 ZINC000049756236 KG Annotated Anodyne Cc1nc(C(F)(F)F)nc(C)c1C(=O)N1C[C@@H]2CN(CCC3(c4ccccc4)CN(C(=O)[C@@H]4CCOC4)C3)C[C@@H]2C1 ZINC000049756306 KG Annotated Anodyne CN1Cc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4ccc(Cl)cc4cn3)sc2C1 ZINC000049756541 KG Annotated Anodyne Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(C(N)=O)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1 ZINC000049756567 KG Annotated Anodyne CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CNc1ccc(Cl)cc1 ZINC000049756620 KG Annotated Anodyne CSCC[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1 ZINC000049756970 KG Annotated Anodyne CSCC[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1 ZINC000049756971 KG Annotated Anodyne C=CCOC(=O)NCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC1 ZINC000049756984 KG Annotated Mild CNC(=O)Cn1cnc2c(I)c(I)c(I)c(I)c21 ZINC000049756993 KG Annotated Anodyne CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)N(C)c2ncccn2)cc1 ZINC000049757013 KG Annotated Clean O=C(CN(c1nc(Cl)nc2[nH]cnc12)C1CC1)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000049757060 KG Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC/C=C/c1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049757074 KG Annotated Mild CN(C(=O)CCCN)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O ZINC000049757128 KG Annotated Anodyne CN(C)C(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 ZINC000049757413 KG Annotated Anodyne CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(CC)CC)nc(NCCc5cn(CC)cn5)nc43)[C@H](O)[C@@H]2O)c1 ZINC000049761774 KG Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cccc3c1CN(C3)C(=O)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000049767152 KG Annotated Mild O=C(CCN1CCCC[C@@H]1CCO)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCN4CCCC[C@@H]4CCO)cc3N=C2C=C1 ZINC000049767783 KG Annotated Anodyne O=C(CCN1CCCC[C@@H]1CCO)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCN4CCCC[C@H]4CCO)cc3N=C2C=C1 ZINC000049767786 KG Annotated Anodyne C=C1[C@@H]2C[C@@]3(O)[C@@H](C[C@@H](OC(C)=O)[C@H]4C(C)(C)OC(=O)C=C[C@]45O[C@@H]53)[C@]2(C)CC[C@@]1(O)[C@@H](C)[C@H]1CC=C(C)C(=O)O1 ZINC000049769757 KG Annotated Mild CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C/2CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000049769806 KG Annotated Anodyne CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C/2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000049769807 KG Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](O)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2[C@H]1OC(C)=O ZINC000049769910 KG Annotated Mild C=C1[C@H](OC(C)=O)[C@@H](O)[C@@H](OC(C)=O)C(C)(C)/C=C\[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000049769911 KG Annotated Mild CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](COC(=O)N[C@H]4C=C[C@@H](O)CC4)OC3=O)cc2F)CC1 ZINC000049771213 KG Annotated Anodyne CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3[nH]c4ccc(F)cc4c3Cl)sc2C1 ZINC000049771256 KG Annotated Anodyne C=C(C=O)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)C(C)=CC(=O)O[C@H]7C[C@H]6O[C@@]5(C)CC=C[C@H]4O[C@H]3C[C@H]2O1 ZINC000049772014 KG Annotated Reactive C=C(C=O)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)C(C)=CC(=O)O[C@H]7C[C@H]6O[C@@]5(C)C/C=C/[C@H]4O[C@H]3C[C@H]2O1 ZINC000049772015 KG Annotated Reactive CC(C)C(=O)CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35C[C@H](O)[C@]12C ZINC000049772291 KG Annotated Anodyne OCCNc1nc2c(I)c(I)c(I)c(I)c2[nH]1 ZINC000049774577 KG Annotated Anodyne C[N+](CCNC(=O)CNC(=O)CNC(=O)C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCCC1)(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1 ZINC000049774983 KG Annotated Mild COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccnc(OC)c3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 ZINC000049775208 KG Annotated Anodyne O=C(CN1C(=O)/C(=N\NC(=O)c2cc([N+](=O)[O-])ccc2O)c2ccccc21)Nc1ccc(C(F)(F)F)cc1 ZINC000049775240 KG Annotated Reactive COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccco3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 ZINC000049775299 KG Annotated Anodyne O=C(CN1CCN(c2c(Cl)cnc3nc(-c4ccc(CN5CCOCC5)cc4)[nH]c23)CC1)Nc1nccs1 ZINC000049777069 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](O)[C@](C)([C@H]4C[C@H](O)O[C@H]5C[C@@H](C6=CCOC6=O)C(C)=C5[C@]14C)[C@@H]23 ZINC000049777274 KG Annotated Anodyne Cc1cc(=O)oc2c3c(ccc12)OCC(CN1CCN(c2ccccn2)CC1)(CN1CCN(c2ccccn2)CC1)C3=O ZINC000049777597 KG Annotated Anodyne COc1ccc(OC[C@H]2O[C@@H](OC)[C@H](Oc3ccc(OC4CCCCC4)cc3)[C@@H](O)[C@@H]2O)cc1OC ZINC000049777695 KG Annotated Anodyne O=C1NCc2cccc(n2)CNC(=O)c2coc(n2)-c2coc(n2)-c2cccc(n2)-c2nc(co2)-c2nc1co2 ZINC000049777835 KG Annotated Anodyne N#C/C(C(=O)N1NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=C1\SC(=O)CN1c1ccccc1 ZINC000049777845 KG Annotated Reactive N#C/C(C(=O)N1NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)=C1\SC(=O)CN1c1ccccc1 ZINC000049777846 KG Annotated Reactive N#C/C(C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=C1\SC(=O)CN1c1ccccc1 ZINC000049777847 KG Annotated Reactive N#C/C(C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)=C1\SC(=O)CN1c1ccccc1 ZINC000049777848 KG Annotated Reactive Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCNC(=N)N)CC4)c3Cl)c2n1 ZINC000049778219 KG Annotated Anodyne CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2ccccn2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000049778381 KG Annotated Anodyne CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)N1CCNCC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000049778384 KG Annotated Anodyne CO[C@@H]1O[C@H](COc2ccc3c(c2)CCCC3)[C@@H](O)[C@H](O)[C@H]1Oc1ccc2c(c1)-c1ccccc1S2(=O)=O ZINC000049780252 KG Annotated Anodyne COc1cc(OC)cc(OC[C@H]2O[C@H](OC)[C@H](Oc3ccc(OC4CCCCC4)cc3)[C@@H](O)[C@@H]2O)c1 ZINC000049780269 KG Annotated Anodyne CO[C@H]1O[C@H](COc2cccc3c2CCCC3)[C@@H](O)[C@H](O)[C@H]1Oc1ccc2c(c1)-c1ccccc1S2(=O)=O ZINC000049780308 KG Annotated Anodyne COc1ccc(OC[C@H]2O[C@H](OC)[C@H](Oc3ccc(OC4CCCCC4)cc3)[C@@H](O)[C@@H]2O)cc1OC ZINC000049780473 KG Annotated Anodyne N#C/C(C(=O)N1NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=C1\SCC(=O)N1c1ccccc1 ZINC000049780482 KG Annotated Reactive N#C/C(C(=O)N1NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)=C1\SCC(=O)N1c1ccccc1 ZINC000049780483 KG Annotated Reactive N#C/C(C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=C1\SCC(=O)N1c1ccccc1 ZINC000049780484 KG Annotated Reactive N#C/C(C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)=C1\SCC(=O)N1c1ccccc1 ZINC000049780485 KG Annotated Reactive COc1ccc(/C=C/C(=O)c2ccccc2OCC2=CN(C[C@@H](O)COC3=C(C)C(=O)S[C@@H]3C)NN2)c(OC)c1OC ZINC000049781068 KG Annotated Mild COc1ccc(/C=C/C(=O)c2ccccc2OCC2=CN(C[C@@H](O)COC3=C(C)C(=O)S[C@H]3C)NN2)c(OC)c1OC ZINC000049781069 KG Annotated Mild COc1ccc(/C=C/C(=O)c2ccccc2OCC2=CN(C[C@H](O)COC3=C(C)C(=O)S[C@@H]3C)NN2)c(OC)c1OC ZINC000049781070 KG Annotated Mild COc1ccc(/C=C/C(=O)c2ccccc2OCC2=CN(C[C@H](O)COC3=C(C)C(=O)S[C@H]3C)NN2)c(OC)c1OC ZINC000049781071 KG Annotated Mild CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@@H]4CC(c5ccc(C(F)(F)F)cc5)=NO4)CC3)c(F)c2)C(=O)O1 ZINC000049783766 KG Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@H]4CC(c5ccc(C(F)(F)F)cc5)=NO4)CC3)c(F)c2)C(=O)O1 ZINC000049783767 KG Annotated Anodyne CCO[C@@]12C[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@@H]3CC[C@@](O)([C@H](C)[C@@H]([C@@H]4O[C@H](O)[C@@]5(C)O[C@@]45C)O1)[C@]32C ZINC000049783926 KG Annotated Mild CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@@H]4CC(c5cccc(C(F)(F)F)c5)=NO4)CC3)c(F)c2)C(=O)O1 ZINC000049784130 KG Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@H]4CC(c5cccc(C(F)(F)F)c5)=NO4)CC3)c(F)c2)C(=O)O1 ZINC000049784131 KG Annotated Anodyne NCCc1cc2cc(c1)CNC(=O)c1coc(n1)-c1coc(n1)-c1cccc(n1)-c1nc(co1)-c1nc(co1)C(=O)NC2 ZINC000049784283 KG Annotated Anodyne COc1ccc2c(c1O)[C@@]13CC(=O)N(C)[C@@]14C[C@@H]2O[C@]4(OC)[C@@H](OC)[C@@H](OC(=O)/C=C/c1ccccc1)C3 ZINC000049784446 KG Annotated Anodyne in-vivo CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2c(OC)cc(OC)c3c(=O)c4cc(OC)c(OC)cc4oc23)C1 ZINC000049784538 KG Annotated Bother CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2c(OC)cc(OC)c3c(=O)c4cc(OC)c(OC)cc4oc23)C1 ZINC000049784539 KG Annotated Bother CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)N[C@H](C(=O)OCc1ccccc1)c1ccccc1 ZINC000049784773 KG Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@@H]4CC(c5ccc(Cl)c(Cl)c5)=NO4)CC3)c(F)c2)C(=O)O1 ZINC000049784858 KG Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@H]4CC(c5ccc(Cl)c(Cl)c5)=NO4)CC3)c(F)c2)C(=O)O1 ZINC000049784859 KG Annotated Anodyne COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccc(OC)nc3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 ZINC000049785762 KG Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)/C=C/c4ccc(C(F)(F)F)cc4)CC3)c(F)c2)C(=O)O1 ZINC000049785866 KG Annotated Mild COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccoc3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 ZINC000049792766 KG Annotated Anodyne CO[C@H]1O[C@H](COc2ccc3c(c2)CCCC3)[C@@H](O)[C@H](O)[C@H]1Oc1ccc2c(c1)-c1ccccc1S2(=O)=O ZINC000049793662 KG Annotated Anodyne CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000049799805 KG Annotated Clean CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCNC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049799809 KG Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCNC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049799810 KG Annotated Anodyne O=C(CC[S@@](=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC(CO)(CO)CO ZINC000049799838 KG Annotated Mild O=C(CC[S@](=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC(CO)(CO)CO ZINC000049799839 KG Annotated Mild CCc1cc(O[C@@H]2O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]2OC)c2c(c1)C(=O)c1cc(C)cc(OC)c1C2=O ZINC000049802546 KG Annotated Clean COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)c1 ZINC000049802648 KG Annotated Anodyne C[C@H](Nc1nccc(N(CC2CCN(S(N)(=O)=O)CC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1 ZINC000049802650 KG Annotated Anodyne COc1ccc(/C=C/C(=O)O[C@H]2C[C@]34CCN(C)[C@@]35C[C@H](O[C@]5(OC)[C@H]2OC)c2ccc(OC)c(O)c24)cc1O ZINC000049803144 KG Annotated Anodyne in-vivo COC(=O)c1ccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1 ZINC000049804052 KG Annotated Anodyne C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000049807350 KG Annotated Anodyne C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1 ZINC000049807352 KG Annotated Anodyne CC(=O)N[C@H]1CC(=O)OC[C@H](O)c2ccc3c(c2Cl)C2=CC=C[C@]2(O[C@@H]2OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]2O)[C@@H]3Oc2c(O)cc1cc2Cl ZINC000049807444 KG Annotated Anodyne C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000049807535 KG Annotated Anodyne C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C[C@@]2(O)C(=O)Nc3ccccc32)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1 ZINC000049807536 KG Annotated Anodyne Nc1nc([C@H]2c3[nH]c(N)nc3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 ZINC000049808272 KG Annotated Anodyne COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OC)C1[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12 ZINC000049808347 KG Annotated Anodyne CCCCCCCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000049813733 KG Annotated Mild CCCCCCCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@H](C)OC(C)=O ZINC000049813736 KG Annotated Mild CC(=O)OC[C@@H]1O[C@H](O[C@H]2C[C@H](C(C)=O)Cc3c2c(O)cc2c(=O)c4ccccc4oc32)[C@@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049816735 KG Annotated Bother CC(=O)OC[C@@H]1O[C@@H](O[C@H]2C[C@H](C(C)=O)Cc3c2c(O)cc2c(=O)c4ccccc4oc32)[C@@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049816736 KG Annotated Bother COC(=O)C[C@@H]1CC[C@](CCCCCOC(=O)NCCCCNC(=O)OCCOCCOC(=O)NCCCC[C@@H]2CC[C@H]3NC(=O)N[C@H]23)(OC)OO1 ZINC000049817239 KG Annotated Reactive CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)CC[C@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000049817330 KG Annotated Anodyne CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)CC[C@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000049817335 KG Annotated Anodyne CO[C@@H]1CO[C@@H](OCC[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](O)[C@H]1O ZINC000049823037 KG Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CN(C)CCN(C)C(=O)CCn2cnc3c(N4CC[C@H](N)C4)ncnc32)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049823106 KG Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](CNC)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049823107 KG Annotated Mild CC(C)(C)OC(=O)[C@@H](NC(=O)N[C@H]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@H]3[C@@H](CN2C1=O)C3(C)C)C(C)(C)C ZINC000049823132 KG Annotated Anodyne C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O ZINC000049823158 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CCN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049823181 KG Annotated Mild CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(F)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000049823334 KG Annotated Anodyne CCN(CC)CCNc1nc(NCCN(CC)CC)nc(Sc2nnc3c4ccccc4n(C)c3n2)n1 ZINC000049832404 KG Annotated Anodyne CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1O ZINC000049832840 KG Annotated Mild CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NS(=O)(=O)c1ccc(C)cc1 ZINC000049832951 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)C[C@@H]2C)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833054 KG Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)C[C@H]2C)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833055 KG Annotated Anodyne CCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@]5(O)C(=O)C(C)=C[C@H]5[C@@]4(O1)[C@H](COC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@]3([C@]1(C)CO1)O2 ZINC000049833060 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)[C@@H](C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833079 KG Annotated Mild C=CCNC(=O)C(=O)[C@@H]1CCCCCCCO[C@@H](C)[C@H](NC(=O)N[C@H](CN2CCC(C)(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000049833100 KG Annotated Mild CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2OC(C)=O)[C@H]1O ZINC000049833174 KG Annotated Mild CO[C@H]1C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000049833208 KG Annotated Anodyne C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]3(C)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C(=O)[C@@]1(C)O)C(C)(C)[C@H](OC(=O)c1ccccc1)[C@H](O)[C@@H]3OC(C)=O ZINC000049833231 KG Annotated Mild COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C2/[C@H]3CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@H]3[C@H](O)[C@@H]3O[C@H]23)cc1 ZINC000049833239 KG Annotated Mild in-man endogenous O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[nH]2)c1)c1cc(Cl)cc(C(=O)N2COC[C@@H]2c2ccccc2)n1 ZINC000049833334 KG Annotated Anodyne CCCCCCCCCCCC(=O)OC1=C(C)C2(OCCO2)C(=O)C2=C1N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O ZINC000049836704 KG Annotated Mild COC(=O)c1c(O)cc2c(c1C)C(=O)c1c(ccc([C@]3(O)c4cccc(O)c4C(=O)c4c3cc(O)c(C(=O)OC)c4C)c1O)C2=O ZINC000049841049 KG Annotated Clean in-vitro COC(=O)c1c(O)cc2c(c1C)C(=O)c1c(ccc([C@@]3(O)c4cccc(O)c4C(=O)c4c3cc(O)c(C(=O)OC)c4C)c1O)C2=O ZINC000049841050 KG Annotated Clean in-vitro C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@H](N(C)C)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049841091 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](N(C)C)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049841092 KG Annotated Mild CO[C@@H]1CO[C@@H](OCC[C@@H](CC[C@@H](C)[C@H]2[C@@H](O)[C@@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](O)[C@H]1O ZINC000049841111 KG Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(N)CC5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049841317 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049841417 KG Annotated Mild CC(C)/C(=C/CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](C)[C@H]1C[C@@H](O)C2=C3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049841441 KG Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(CN)CC5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049841469 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@H](CNC)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049841487 KG Annotated Mild CO[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4=CC[C@]5(C)[C@@H]([C@H](C)CC[C@H](O)C(C)C)C[C@@H](O)[C@H]5C4=CC[C@H]3[C@H]2O)OC[C@@H](O)[C@@H]1O ZINC000049841528 KG Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CNC2CCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049841544 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CNC2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049841545 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)[C@H](C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049841589 KG Annotated Anodyne CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000049865008 KG Annotated Anodyne CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000049865010 KG Annotated Anodyne COc1ccc(C#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CCN(C[C@@H]5CCCO5)CC4)O3)nn2)cc1 ZINC000049867139 KG Annotated Mild COc1ccc(C#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CCN(C[C@H]5CCCO5)CC4)O3)nn2)cc1 ZINC000049867142 KG Annotated Mild CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000049867422 KG Annotated Anodyne CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)oc2c1 ZINC000049867650 KG Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@@H](OC(C)=O)[C@@]1(O)[C@H](/C=C(/C)CC[C@H]2OC(=O)CC)OC(=O)[C@@H]1C ZINC000049872362 KG Annotated Mild C=C1/C=C\[C@H](OC(=O)CCC)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@H](C)[C@H](OC(=O)CCC)[C@@H]1O[C@@H]12 ZINC000049872395 KG Annotated Reactive CCOC(=O)[C@H]1[C@@H](OC(C)=O)[C@@H]2[C@@]3(C)C=CC(=O)[C@@](C)(C(=O)OC)C3=CC(=O)[C@@]2(C)[C@@]23O[C@@H]2C[C@@H](c2ccoc2)[C@]13C ZINC000049872453 KG Annotated Anodyne COC(=O)/C=C/c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1 ZINC000049872478 KG Annotated Anodyne COC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ccc(Br)cc45)CC3)c(F)c2)C(=O)O1 ZINC000049877516 KG Annotated Anodyne O=C(C(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1c[nH]c2ccc(Br)cc12 ZINC000049877531 KG Annotated Anodyne COC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ccc(Br)cc45)CC3)c(F)c2)C(=O)O1 ZINC000049877592 KG Annotated Anodyne O=C(C(=O)N1CCN(c2ccc(N3C[C@H](CNC(=O)C4CC4)OC3=O)cc2F)CC1)c1c[nH]c2ccc(Br)cc12 ZINC000049877596 KG Annotated Anodyne COc1c(C)c(OC)c(OC)c2c1C[C@H]1[C@@H](O)N(C(=O)OC(C)C)CC(=O)N1[C@H]2COCc1ccccc1 ZINC000049877711 KG Annotated Anodyne CN1C(=N)N(C)[C@]2(C1=O)c1[nH]c3ccccc3c1C[C@]1(C(=O)N(C)C(=N)N1C)[C@H]2c1c[nH]c2cc(Br)ccc12 ZINC000049877981 KG Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ccc(Br)cc45)CC3)c(F)c2)C(=O)O1 ZINC000049878158 KG Annotated Anodyne C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000049878238 KG Annotated Anodyne CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)/N=C(\O)NC3CCC(C)CC3)cc2)cc1C ZINC000049878644 KG Annotated Mild CC(=O)Oc1c(C)c(OC(C)=O)c2cc(C)ccc2c1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049881438 KG Annotated Anodyne CCOC(=O)c1cc(C2=NCCN2)ccc1OCCCCCOc1ccc(C2=NCCN2)cc1C(=O)OCC ZINC000049881475 KG Annotated Anodyne C=C1C[C@@H](OC(C)=O)[C@]2(C)CC[C@]3(C)[C@H]4[C@H](OC(C)=O)C[C@@]5(COC(C)=O)[C@@H]([C@@H]6O[C@@H]6C(=O)O[C@@H]5C)[C@]4(C)C[C@H](OC(C)=O)[C@@]3(C(=O)OC)[C@]2(O)C1 ZINC000049888811 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)[C@@H](C)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049888840 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](NCC)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049888945 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@H](NCC)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049888946 KG Annotated Mild C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4c5c(OC(C)=O)c(OC)c(C)c(OC(C)=O)c5[C@H](OC(C)=O)[C@@H]([C@H](C#N)N31)N4C)C(=O)C(C)=C(OC)C2=O ZINC000049889010 KG Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C ZINC000049889119 KG Annotated Anodyne C[C@@H]1C[C@@]2(O[C@H]3C[C@@]4(C)[C@@H]5C[C@H](O)[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]31)O[C@H](O)[C@]1(C)C[C@H]21 ZINC000049889169 KG Annotated Anodyne C=C1C[C@H](C(=O)OC)[C@]2(C)CC[C@]3(C)[C@H]4[C@H](O)[C@@H](O)[C@@]5(COC(C)=O)[C@@H](CC[C@H](OC(C)=O)[C@@H]5C)[C@]4(C)CC[C@@]3(O)[C@]2(O)C1 ZINC000049889234 KG Annotated Mild CO[C@H]1CC=C2C(=O)c3c(cc(C)c(-c4c(C)cc5c(c4O)C(=O)C4=CC[C@H](OC)[C@@H](O)[C@]4(C)O5)c3O)O[C@@]2(C)[C@@H]1O ZINC000049889255 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@H](NC)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049889277 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](NC)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049889278 KG Annotated Mild CC(C)C1=CC(=O)[C@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000049889480 KG Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@H](CN)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049889495 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](CN)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049889496 KG Annotated Mild COc1c(N2CCN(Cc3oc(=O)oc3-c3ccc([P@](=O)(O)CP(=O)(O)O)cc3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000049889543 KG Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CSC2CN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049898319 KG Annotated Mild COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)SCCCC(P(=O)(O)O)P(=O)(O)O)cn(C3CC3)c12 ZINC000049898332 KG Annotated Anodyne CC[N+]1([O-])C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(OC(C)=O)[C@@H](OC)C[C@@](OC(C)=O)([C@H]5[C@H]6OC(=O)c5ccccc5)[C@@H]([C@H](OC)[C@H]23)[C@H]41 ZINC000049898366 KG Annotated Bother C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](C(=O)C2CC2)C(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C ZINC000049898400 KG Annotated Mild C[C@H](CC[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C=CC(=O)[C@@]45C[C@@]35CC[C@]12C ZINC000049898429 KG Annotated Anodyne C=C1NC(=O)[C@@H](C)[C@@H](CC[C@H](C)C(=O)/C=C/C(C)=C/C[C@H](C)CCCCCCC)OC(=O)[C@H](C[C@H](OS(=O)(=O)O)C(N)=O)NC(=O)[C@@H](C)CNC1=O ZINC000049898439 KG Annotated Mild C=C1NC(=O)[C@@H](C)[C@@H](CC[C@H](C)C(=O)/C=C/C(C)=C/C[C@@H](C)CCCCCCC)OC(=O)[C@H](C[C@H](OS(=O)(=O)O)C(N)=O)NC(=O)[C@@H](C)CNC1=O ZINC000049898440 KG Annotated Mild C=C1NC(=O)[C@@H](C)[C@@H](CC[C@@H](C)C(=O)/C=C/C(C)=C/C[C@H](C)CCCCCCC)OC(=O)[C@H](C[C@H](OS(=O)(=O)O)C(N)=O)NC(=O)[C@@H](C)CNC1=O ZINC000049898441 KG Annotated Mild C=C1NC(=O)[C@@H](C)[C@@H](CC[C@@H](C)C(=O)/C=C/C(C)=C/C[C@@H](C)CCCCCCC)OC(=O)[C@H](C[C@H](OS(=O)(=O)O)C(N)=O)NC(=O)[C@@H](C)CNC1=O ZINC000049898442 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CN2CCCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049898632 KG Annotated Anodyne CCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)OC(=O)[C@@H]1C ZINC000049898654 KG Annotated Anodyne C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)[C@H]3CC[C@H](C3)C2=O)C(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C ZINC000049898681 KG Annotated Mild CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C\c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C/2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000049898765 KG Annotated Anodyne CC1(C)[C@H]2[C@H]3C(=O)N[C@H](C(=O)C(N)=O)CCCCCCCCC[C@H](NC(=O)N[C@H](C(=O)C4CC4)C4CCCCC4)C(=O)N3C[C@H]21 ZINC000049898842 KG Annotated Anodyne CCCCC(=O)OCC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000049899090 KG Annotated Clean C/C=C(\C)C(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](C(C)(C)O)([C@@H](OC(C)=O)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(C)=O)C2(C)C ZINC000049899484 KG Annotated Anodyne C/C=C(\C)C(=O)[C@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H]1C=COC=C2C[C@@]3(SC)C(=O)N4c5c(O)cccc5[C@@H](O)[C@@]4(SC)C(=O)N3[C@@H]21 ZINC000049899487 KG Annotated Mild C/C=C(\C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)O[C@H]1C=COC=C2C[C@@]3(SC)C(=O)N4c5c(O)cccc5[C@@H](O)[C@@]4(SC)C(=O)N3[C@@H]21 ZINC000049899489 KG Annotated Mild CCC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@H](OC(C)=O)[C@]2(OC(C)=O)C[C@H]1C)[C@@H]3[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@H](OC(=O)c1ccccc1)C4=O ZINC000049899515 KG Annotated Anodyne C=C[C@]1(C)C(=O)[C@@]2(O)[C@H]([C@H](OC(=O)c3ccccc3)[C@H]1O)[C@]1(C)[C@@H](C[C@H]2OC(C)=O)C(C)(C)[C@H](OC(C)=O)[C@H](O)[C@@H]1OC(=O)c1ccccc1 ZINC000049899580 KG Annotated Mild O=C(C(=O)N1CCN(c2ccc(N3C[C@H](CNC(=O)C(F)F)OC3=O)cc2F)CC1)c1c[nH]c2ccc(Br)cc12 ZINC000049902758 KG Annotated Anodyne C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]3(C)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C(=O)[C@@]1(C)O)C(C)(C)[C@H](O)[C@H](OC(C)=O)[C@@H]3OC(=O)c1ccccc1 ZINC000049908033 KG Annotated Mild CC(=O)Nc1csc(-c2cnc(/C=C(\C)C[C@@H]3OC[C@H](C[C@@H]4O[C@H]4[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]3O)o2)c1 ZINC000049917722 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 ZINC000049918007 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 ZINC000049918008 KG Annotated Anodyne Cc1ccn(C(=O)NCCNC(=O)Nc2ccc(Cc3ccc(NC(=O)NCCNC(=O)n4ccc(C)n4)cc3)cc2)n1 ZINC000049918046 KG Annotated Anodyne CN1c2cccnc2N(C)c2nc(CNCCCNCCCCNCCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000049932897 KG Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCCNCCCCNCCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000049932898 KG Annotated Clean CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H]1CO ZINC000049937653 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO ZINC000049937654 KG Annotated Mild O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC[C@H](O)[C@H](O)[C@H](O)CO ZINC000049938471 KG Annotated Mild O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC[C@H](O)[C@@H](O)[C@H](O)CO ZINC000049938473 KG Annotated Mild COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C(=O)N5)cn3C)cn2C)cn1C ZINC000049942238 KG Annotated Anodyne C[C@@H]1[C@@H](O)[C@@]2(O[C@H]3C[C@@]4(C)C5=CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]31)O[C@H]2C(C)(C)O ZINC000049942330 KG Annotated Anodyne C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]3C[C@@H](O[C@H]3/C=C/[C@@H]3CC(C)=C[C@@H](O)O3)[C@@H](O)[C@@H](O)C1)O2 ZINC000049946928 KG Annotated Mild COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccc4c(c3)OCO4)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 ZINC000049949689 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000000752088 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000000752089 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000000752090 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000000752091 KG Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000000755800 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000000755867 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000755880 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000755881 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000755882 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000755883 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000000755884 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000000755885 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000000755886 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CC(C)C)C(=O)N2 ZINC000000755887 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000755894 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000755895 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000755896 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000755897 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000000755922 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000000755923 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000000755924 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000000755925 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000755926 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000755927 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000755928 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000755929 KG Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2Cc2ccc(O)cc2)cc1 ZINC000000755938 KG Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1 ZINC000000755939 KG Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2Cc2ccc(O)cc2)cc1 ZINC000000755940 KG Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2Cc2ccc(O)cc2)cc1 ZINC000000755941 KG Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2CC(C)C)cc1 ZINC000000755942 KG Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2CC(C)C)cc1 ZINC000000755943 KG Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@@H]2CC(C)C)cc1 ZINC000000755944 KG Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2CC(C)C)cc1 ZINC000000755945 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000755950 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000000755951 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000755962 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000000755963 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000000755964 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000000755965 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000000755966 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000000756008 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000000756009 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000000756010 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000000756011 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000000756023 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000000756082 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000000756083 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CSCc1ccccc1)C(=O)N2 ZINC000000756084 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CSCc1ccccc1)C(=O)N2 ZINC000000756085 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000756086 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000756087 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000756088 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000756089 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](C)C(=O)N2 ZINC000000756118 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](C)C(=O)N2 ZINC000000756119 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](C)C(=O)N2 ZINC000000756120 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](C)C(=O)N2 ZINC000000756121 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)CC(=O)N2 ZINC000000756134 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)CC(=O)N2 ZINC000000756135 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)CC(=O)N2 ZINC000000756136 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)CC(=O)N2 ZINC000000756137 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000000756140 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000000756141 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000000756142 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000000756143 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000756161 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000000756162 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000000756163 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000000756164 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000000756165 KG Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000000756172 KG Annotated Anodyne COc1ccc(CCN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1OC ZINC000000758255 KG Annotated Anodyne COc1ccc(CCN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1OC ZINC000000758256 KG Annotated Anodyne COc1ccc(CCN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1OC ZINC000000758257 KG Annotated Anodyne COc1ccc(CCN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1OC ZINC000000758258 KG Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000000758285 KG Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 ZINC000000758286 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000758308 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000758309 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000758310 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000758311 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000758312 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000758313 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000000758316 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000000758317 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000000758318 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000000758319 KG Annotated Anodyne COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)cc1 ZINC000000758320 KG Annotated Anodyne COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCC(O)CC4)cc32)cc1 ZINC000000758321 KG Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000758322 KG Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000758323 KG Annotated Anodyne COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1 ZINC000000758402 KG Annotated Anodyne COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1 ZINC000000758403 KG Annotated Anodyne COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1 ZINC000000758404 KG Annotated Anodyne COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1 ZINC000000758405 KG Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000758406 KG Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000758407 KG Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000758408 KG Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000758409 KG Annotated Anodyne COc1ccc(CN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1 ZINC000000758410 KG Annotated Anodyne COc1ccc(CN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc32)cc1 ZINC000000758411 KG Annotated Anodyne COc1ccc(CN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1 ZINC000000758412 KG Annotated Anodyne COc1ccc(CN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)cc1 ZINC000000758413 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000000763259 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000000763260 KG Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000000763336 KG Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000000763337 KG Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000000763338 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000763339 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000763340 KG Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000764901 KG Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000764902 KG Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000764903 KG Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 ZINC000000764904 KG Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000765510 KG Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 ZINC000000765511 KG Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000765512 KG Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 ZINC000000765513 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000765536 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000765537 KG Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000000767140 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC ZINC000000767148 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000000768074 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000000768075 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000000768076 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000000768077 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000000768078 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000000768079 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000000768080 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000000768081 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(N)=O)ccc1O2 ZINC000000768087 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(N)=O)ccc1O2 ZINC000000768088 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(N)=O)ccc1O2 ZINC000000768089 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(N)=O)ccc1O2 ZINC000000768090 KG Annotated Anodyne COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)c1 ZINC000000768104 KG Annotated Anodyne COc1cccc(CC(=O)N(C[C@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)c1 ZINC000000768105 KG Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)c1 ZINC000000768106 KG Annotated Anodyne COc1cccc(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)c1 ZINC000000768107 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768144 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768145 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768146 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 ZINC000000768147 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000000768154 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)NCc1ccccc1)c1cc(C(N)=O)ccc1O2 ZINC000000768155 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(N)=O)ccc1O2 ZINC000000768158 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)c1ccc(C)cc1)c1cc(C(N)=O)ccc1O2 ZINC000000768159 KG Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000000768192 KG Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000000768193 KG Annotated Anodyne COc1ccc(CCN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1OC ZINC000000768198 KG Annotated Anodyne COc1ccc(CCN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1OC ZINC000000768199 KG Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000000768200 KG Annotated Anodyne CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000000768201 KG Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1OC ZINC000000768202 KG Annotated Anodyne COc1ccc(CCN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1OC ZINC000000768203 KG Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000000768244 KG Annotated Anodyne CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000000768245 KG Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000000768246 KG Annotated Anodyne CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCOCC3)cc21 ZINC000000768247 KG Annotated Anodyne COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000000768688 KG Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c([N+](=O)[O-])cc1OC ZINC000000768719 KG Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc(Br)ccc3F)[C@H]2C(=O)NCCN2CCOCC2)cc1 ZINC000000769368 KG Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc(Br)ccc3F)[C@H]2C(=O)NCCN2CCOCC2)cc1 ZINC000000769370 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1OC ZINC000000769404 KG Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1OC ZINC000000769406 KG Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCN1CCOCC1 ZINC000000769414 KG Annotated Anodyne COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCN1CCOCC1 ZINC000000769416 KG Annotated Anodyne COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC ZINC000000769508 KG Annotated Bother CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc(Br)ccc2F)C1 ZINC000000769578 KG Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 ZINC000000769609 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000000769616 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1OC ZINC000000769626 KG Annotated Anodyne COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CCOCC2)cc1OC ZINC000000769627 KG Annotated Anodyne COc1cc(Br)c([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CCOCC2)cc1OC ZINC000000769629 KG Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000000769640 KG Annotated Anodyne CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCc2ccccc2N)cc1 ZINC000000770127 KG Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCc2ccccc2N)cc1 ZINC000000770129 KG Annotated Bother COc1cc(Br)c([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1OC ZINC000000770178 KG Annotated Anodyne COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@H]1CCCCNC1=O ZINC000000770198 KG Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H](C)CN(C)C ZINC000000770421 KG Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCN1CCOCC1 ZINC000000770441 KG Annotated Anodyne CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCN1CCOCC1 ZINC000000770443 KG Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCN1CCOCC1 ZINC000000770487 KG Annotated Bother CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCN1CCOCC1 ZINC000000770489 KG Annotated Bother CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000000770916 KG Annotated Anodyne CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCC(C)(C)CO ZINC000000771002 KG Annotated Bother CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCC(C)(C)CO ZINC000000771003 KG Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCC(C)(C)CO ZINC000000771004 KG Annotated Bother CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCC(C)(C)CO ZINC000000771005 KG Annotated Bother COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1OC ZINC000000772163 KG Annotated Anodyne COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c([N+](=O)[O-])cc1OC ZINC000000772194 KG Annotated Bother CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000777063 KG Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000777064 KG Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000777065 KG Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000777066 KG Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000777067 KG Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000777068 KG Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000777069 KG Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000777070 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000000777290 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000000777291 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000000777292 KG Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)[C@@H]1CSCc1ccccc1 ZINC000000777293 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000000777412 KG Annotated Anodyne O=C1Nc2ccccc2C(=O)N([C@H](CCc2ccccc2)C(=O)NCCN2CCOCC2)[C@H]1Cc1ccccc1 ZINC000000777413 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](CCc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000777414 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H](CCc1ccccc1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000777415 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@H](C)C(=O)N2 ZINC000000777455 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](C)C(=O)N2 ZINC000000777503 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](C)C(=O)N2 ZINC000000777504 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](C)C(=O)N2 ZINC000000777505 KG Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](C)C(=O)N2 ZINC000000777506 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000777677 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000777678 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000777679 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000777680 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000777681 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000777682 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000777683 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000777684 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000000777685 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000000777686 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000000777687 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000000777688 KG Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000777698 KG Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000777699 KG Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000777700 KG Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000777701 KG Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000777710 KG Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000777711 KG Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 ZINC000000777712 KG Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 ZINC000000777713 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000000777814 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000000777815 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000000777816 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000000777817 KG Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000777818 KG Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000777819 KG Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000777820 KG Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000777821 KG Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000777822 KG Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000777823 KG Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000777824 KG Annotated Anodyne CNC(=S)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000777825 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000000777826 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000000777827 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000000777828 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(C)=O)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000000777829 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000000784900 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3c(-c4ccccc4)noc3C)C2)c1 ZINC000000785216 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3ccco3)C2)c1 ZINC000000785221 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000000785345 KG Annotated Anodyne C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000000785451 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000000785488 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000000785491 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000000785493 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)c3cc(OC)ccc3OC)C2)c1 ZINC000000785497 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000000785534 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000000785537 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000000785540 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)Cc3ccccc3OC)C2)c1 ZINC000000785542 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000000786307 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O ZINC000000786575 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O ZINC000000786577 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O ZINC000000786579 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O ZINC000000786581 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CSCc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O ZINC000000786624 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CSCc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)C2=O ZINC000000786625 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786627 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786630 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccc(O)cc1)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786633 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786635 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786637 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786639 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CC(C)C)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786641 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CC(C)C)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786642 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786711 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786714 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786716 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786718 KG Annotated Anodyne Cc1cccc2c1NC(=O)CN([C@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000000786736 KG Annotated Anodyne Cc1cccc2c1NC(=O)CN([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000000786739 KG Annotated Anodyne Cc1cccc2c1NC(=O)CN([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000000786741 KG Annotated Anodyne Cc1cccc2c1NC(=O)CN([C@@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)C2=O ZINC000000786742 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O ZINC000000786748 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O ZINC000000786750 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O ZINC000000786752 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)C2=O ZINC000000786753 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786789 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786791 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786793 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786795 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)C2=O ZINC000000786797 KG Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000000786892 KG Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000000786893 KG Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000786895 KG Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000786896 KG Annotated Anodyne C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786922 KG Annotated Anodyne C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786924 KG Annotated Anodyne C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786926 KG Annotated Anodyne C[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786928 KG Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786970 KG Annotated Anodyne CC(C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786971 KG Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000786973 KG Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000000787002 KG Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000000787003 KG Annotated Anodyne CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000787005 KG Annotated Anodyne CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000787006 KG Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1 ZINC000000787069 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000000787074 KG Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)[C@H]1Cc1ccc(O)cc1 ZINC000000787077 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000787079 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000787081 KG Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787083 KG Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787084 KG Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787086 KG Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787087 KG Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccc(O)cc1 ZINC000000787094 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](C1CCCCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000787095 KG Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccc(O)cc1 ZINC000000787096 KG Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@@H]1Cc1ccc(O)cc1 ZINC000000787097 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@H]([C@@H]1CC=CCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000787178 KG Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000000787181 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000000787193 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000787195 KG Annotated Anodyne O=C1Nc2cccc(Cl)c2C(=O)N([C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)[C@H]1Cc1ccccc1 ZINC000000787197 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000000787200 KG Annotated Anodyne CC(C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000787241 KG Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000787243 KG Annotated Anodyne CC(C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000787245 KG Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000000787247 KG Annotated Anodyne CC(C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787279 KG Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787280 KG Annotated Anodyne CC(C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787282 KG Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787283 KG Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787337 KG Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787338 KG Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787340 KG Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000000787342 KG Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccc(O)cc1 ZINC000000787355 KG Annotated Anodyne O=C(NCCN1CCOCC1)[C@H](C1CCCCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000000787356 KG Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@H]1Cc1ccc(O)cc1 ZINC000000787358 KG Annotated Anodyne O=C1Nc2ccc(Cl)cc2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@@H]1Cc1ccc(O)cc1 ZINC000000787361 KG Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000787592 KG Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000787594 KG Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000787596 KG Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000787597 KG Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000787862 KG Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000787864 KG Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000787866 KG Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000787868 KG Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000787869 KG Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000787870 KG Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000787871 KG Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000787872 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000000787873 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000000787874 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000000787875 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000000787876 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000787963 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000787964 KG Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000787965 KG Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000000787967 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)N3CCCCC3)ccc1O2 ZINC000000787968 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)N3CCCCC3)ccc1O2 ZINC000000787970 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000000788043 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000000788046 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000788056 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000000788058 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000000788061 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NCc3ccccc3N)ccc1O2 ZINC000000788062 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccccc1F)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000788117 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccccc1F)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000788119 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccccc1F)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000788121 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCc1ccccc1F)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000000788123 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCc1ccccc1F)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000788136 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCc1ccccc1F)c1cc(C(=O)N3CCC(O)CC3)ccc1O2 ZINC000000788137 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCc1ccccc1F)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000000788264 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCc1ccccc1F)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000000788266 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCc1ccccc1F)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000000788268 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCc1ccccc1F)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000000788269 KG Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000788271 KG Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000788273 KG Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000788275 KG Annotated Anodyne CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000788277 KG Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000000788465 KG Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000789160 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NC)CC1(CCCCC1)O2 ZINC000000789297 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NC)CC1(CCCCC1)O2 ZINC000000789299 KG Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NC)CC1(CCCCC1)O2 ZINC000000789301 KG Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NC)CC1(CCCCC1)O2 ZINC000000789303 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000789332 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000000789334 KG Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000789383 KG Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000789384 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000789510 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000789512 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000789514 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000789516 KG Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000789517 KG Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000789519 KG Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000789520 KG Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000789522 KG Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000789523 KG Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000789525 KG Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000789527 KG Annotated Anodyne CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000789529 KG Annotated Anodyne COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000000791781 KG Annotated Anodyne CC(=O)Oc1cc(OC(C)=O)c(Oc2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)c(OC(C)=O)c1 ZINC000005351365 KG Annotated Anodyne C/C=C/C=C/c1cc2cc3c(c(O)c2c(=O)[nH]1)[C@]1(CC3)C(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)C(OC)=CC3=O ZINC000005386223 KG Annotated Mild COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(O)c([C@@H](CO)[C@H](O)c3ccc(O)c(OC)c3)c2)ccc1O ZINC000005431298 KG Annotated Anodyne in-vitro COc1ccc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OC)cc2)C=3c2nc3ccccc3[nH]2)cc1 ZINC000051092030 KG Annotated Reactive COc1ccc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC)cc2)C=3c2nc3ccccc3[nH]2)cc1 ZINC000051092035 KG Annotated Reactive C=C1C(=O)O[C@@H]2[C@H]3[C@@]4(C)C=C[C@@]3([C@@]3(C4)C(=O)O[C@H]4C[C@H](C)[C@@H]5CC(=O)C(C)=C5C[C@@H]43)[C@](C)(O)C[C@H](O)[C@@H]12 ZINC000523041473 KG Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@H]3[C@@H](C)CC[C@@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@H]21 ZINC000523041717 KG Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@H]3[C@@H](C)CC[C@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@H]21 ZINC000523041720 KG Annotated Mild CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NN)ccc43)cc2c1 ZINC000053229103 KG Annotated Reactive CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NN)ccc43)cc2c1 ZINC000053229106 KG Annotated Reactive CCOC(=O)CN1C(=O)[C@@]2(C(C#N)=C(c3c[nH]c4ccccc34)OC(N)=C2C(=O)OCC)c2ccccc21 ZINC000053276465 KG Annotated Reactive Cn1cc([S@](C)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000053281609 KG Annotated Anodyne Cn1cc([S@@](C)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000053281610 KG Annotated Anodyne C=CCN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053312719 KG Annotated Mild CC(C)[C@@]1(C)C(=O)[C@@H](C2=CS(=O)(=O)c3c(CN(C)S(C)(=O)=O)cccc32)C(=O)N1CCC(C)(C)C ZINC000053684969 KG Annotated Anodyne C/C(=C\C[C@@]12O[C@@H]1[C@H](O)C(COC(=O)C[C@](C)(O)CC(=O)O)=CC2=O)CC/C=C(\C)CCCC(C)(C)O ZINC000535386616 KG Annotated Mild C/C(=C\C[C@@]12O[C@@H]1[C@H](O)C(COC(=O)C[C@@](C)(O)CC(=O)O)=CC2=O)CC/C=C(\C)CCCC(C)(C)O ZINC000535386617 KG Annotated Mild COC(=O)[C@@H]1C[C@@]2(C3C=CN(C(=O)C(F)(F)F)C=C3)c3ccccc3N(C(=O)C(F)(F)F)[C@H]2N1C(=O)OC ZINC000005537470 KG Annotated Anodyne Cc1ccc(NC(=O)CC(=O)n2nc(C)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2C)cc1 ZINC000005537598 KG Annotated Clean CN(C)CCNc1ccc(NCC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000005542775 KG Annotated Clean CCOC(=O)c1c(N2CCCC2)[nH]c(=O)c(C(c2cccs2)c2c(O)c(C(=O)OCC)c(N3CCCC3)[nH]c2=O)c1O ZINC000005544078 KG Annotated Anodyne CCOC(=O)c1c(N2CCCC2)[nH]c(=O)c(C(c2ccc(N(C)C)cc2)c2c(O)c(C(=O)OCC)c(N3CCCC3)[nH]c2=O)c1O ZINC000005544253 KG Annotated Anodyne CCOC(=O)c1c(N2CCCC2)[nH]c(=O)c(C(c2ccc(OC)cc2)c2c(O)c(C(=O)OCC)c(N3CCCC3)[nH]c2=O)c1O ZINC000005544256 KG Annotated Anodyne O=C(COC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000005546123 KG Annotated Bother Cc1ccc(S(=O)(=O)Nn2c(C)cc3ccc(S(=O)(=O)Nc4ccccc4[N+](=O)[O-])cc3c2=O)cc1 ZINC000005579136 KG Annotated Bother Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nnc(/C=C/c4c(O)ccc5ccccc45)c(=O)n3N)cc2)n1 ZINC000005579402 KG Annotated Anodyne Cc1cnoc1NS(=O)(=O)c1ccc(Nc2nnc(/C=C/c3c(O)ccc4ccccc34)c(=O)n2N)cc1 ZINC000005579403 KG Annotated Anodyne CC(=O)Nc1cc(C(=O)Nc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(N)c3ccccc43)nn2C)nn1C ZINC000005582117 KG Annotated Reactive Cc1c(C(=O)C/C(=N/NC(=O)c2ccccc2O)C(=O)Nc2ccccc2C(C)C)[n+]([O-])c2ccccc2[n+]1[O-] ZINC000005722538 KG Annotated Reactive C[N+](C)(C)CC(=O)N/N=C(/Cc1nc2ccc([N+](=O)[O-])cc2nc1O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000005723945 KG Annotated Reactive Cc1cccc(C(C)(C)C)c1NC(=O)/C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)=N\NC(=O)C[N+](C)(C)C ZINC000005724065 KG Annotated Reactive CCOC(=O)[C@@](NC(=O)CC(C)C)(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(F)(F)F ZINC000005729445 KG Annotated Anodyne CC(=O)O[C@@H]1CO[C@H](n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005732285 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H](n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005732288 KG Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1c(=S)n(-c2ccc(C)cc2)c(=O)c2ccccc21 ZINC000005732291 KG Annotated Anodyne C[C@H]1O[C@@H](C[C@@H]2C=CCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](NC(=O)C(F)(F)F)[C@@H]1O ZINC000005808363 KG Annotated Clean C[C@@H]1O[C@@H](C[C@@H]2C=CCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](NC(=O)C(F)(F)F)[C@@H]1O ZINC000005808365 KG Annotated Clean CO[S@](=O)CCOC(=O)c1ccccc1SSc1ccccc1C(=O)OCC[S@@](=O)OC ZINC000005812595 KG Annotated Reactive CO[S@@](=O)CCOC(=O)c1ccccc1SSc1ccccc1C(=O)OCC[S@](=O)OC ZINC000005812597 KG Annotated Reactive C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000005822432 KG Annotated Anodyne O=c1ccn([C@H]2O[C@@H](CO[C@@H]3CCCCO3)[C@@H](O[C@@H]3CCCCO3)[C@@H]2O[C@@H]2CCCCO2)c(=O)n1-c1ccccc1 ZINC000005823202 KG Annotated Anodyne O=c1ccn([C@@H]2O[C@@H](CO[C@@H]3CCCCO3)[C@@H](O[C@@H]3CCCCO3)[C@@H]2O[C@@H]2CCCCO2)c(=O)n1-c1ccccc1 ZINC000005823203 KG Annotated Anodyne COC1=CC(=O)c2c(cc3c(c2O)-c2c(OC)cc4cc5c(c(O)c4c2OC(=O)C[C@@](C)(O)C3)C(=O)C[C@@](C)(O)C5)C1=O ZINC000005839854 KG Annotated Mild COC1=CC(=O)c2c(cc3c(c2O)-c2c(OC)cc4cc5c(c(O)c4c2OC(=O)C[C@@](C)(O)C3)C(=O)C[C@](C)(O)C5)C1=O ZINC000005839859 KG Annotated Mild COC1=CC(=O)c2c(cc3c(c2O)-c2c(OC)cc4cc5c(c(O)c4c2OC(=O)C[C@](C)(O)C3)C(=O)C[C@@](C)(O)C5)C1=O ZINC000005839866 KG Annotated Mild COC1=CC(=O)c2c(cc3c(c2O)-c2c(OC)cc4cc5c(c(O)c4c2OC(=O)C[C@](C)(O)C3)C(=O)C[C@](C)(O)C5)C1=O ZINC000005839871 KG Annotated Mild Cc1cccc2c(N)c3cccc(C(=O)NCC[N+](C)(C)Cc4sc(N5CCOCC5)nc4[N+](=O)[O-])c3nc12 ZINC000005845781 KG Annotated Clean CC(=O)N1c2ccccc2C2=CC3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4C21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31 ZINC000005887207 KG Annotated Anodyne CC(=O)N1c2ccccc2C2=CC3[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4C21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31 ZINC000005887210 KG Annotated Anodyne CC(=O)N1c2ccccc2C2=CC3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4C21[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31 ZINC000005887214 KG Annotated Anodyne CC(=O)N1c2ccccc2C2=CC3[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31 ZINC000005887219 KG Annotated Anodyne Cc1ccc([C@]2(O)CS/C(=N\C34CC5CC(CC(C5)C3)C4)N2C(P(=O)(O)O)P(=O)(O)O)cc1 ZINC000005923978 KG Annotated Mild COC(=O)N1C[C@]2(CO)[C@H]3CC=C(C(=O)Nc4ccccc4Br)[C@@H]2[C@@H]1[C@@H]3Br ZINC000005924572 KG Annotated Reactive O=[N+]([O-])C(C=C(n1nnc2ccccc21)n1nnc2ccccc21)=C(n1nnc2ccccc21)n1nnc2ccccc21 ZINC000005941764 KG Annotated Anodyne COC(=O)CCC1(CCC(=O)OC)CCCCCCC(CCC(=O)OC)(CCC(=O)OC)C(=O)C1=O ZINC000005955685 KG Annotated Clean CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000056870880 KG Annotated Anodyne COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(O)c([C@H](CO)[C@H](O)c3ccc(O)c(OC)c3)c2)ccc1O ZINC000056874737 KG Annotated Anodyne in-vitro COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(O)c([C@@H](CO)[C@@H](O)c3ccc(O)c(OC)c3)c2)ccc1O ZINC000056874739 KG Annotated Anodyne in-vitro biogenic COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(O)c([C@H](CO)[C@@H](O)c3ccc(O)c(OC)c3)c2)ccc1O ZINC000056874741 KG Annotated Anodyne in-vitro biogenic CCCN[C@@H]1COCCN1c1nc(Nc2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)nc(N2CCOC[C@H]2NCCC)n1 ZINC000058468454 KG Annotated Anodyne COc1c(N2CCN(Cc3oc(=O)oc3-c3ccc([P@@](=O)(O)CP(=O)(O)O)cc3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000058469696 KG Annotated Anodyne CN(C)[C@H]1[C@@H](O)[C@@H](O)[C@H](O[C@]23C=CC=C2c2c4ccc(c2Cl)[C@@H](O)COC(=O)C[C@H](N)c2cc(O)c(c(Cl)c2)O[C@H]43)OC1(C)C ZINC000058482438 KG Annotated Anodyne COCCOCO[C@]1(C)CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000058482467 KG Annotated Anodyne O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000058486175 KG Annotated Mild COc1cc2c(O[C@@H]3OC[C@H](OC)[C@H](OC)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000058487639 KG Annotated Anodyne CC(=O)O[C@@H]1[C@H](O)[C@H](OCCCCCCCCCCCCCC[C@@H](C)C(=O)C2=C(O)N(C)[C@H](C)C2=O)O[C@H](CO)[C@H]1O ZINC000058491712 KG Annotated Anodyne CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@@H](NC(=O)c2ccnn2C)Cc2cc(ccc2Cl)-c2cccc(c2)CCC(=O)N1 ZINC000584905164 KG Annotated Anodyne COc1ccc(S(O)(O)[C@@H]2C[C@@H](C(=O)NC3(C=N)CC3)N(C(=O)C3(c4ccc(Cl)cn4)CNC3)C2)c(Cl)c1 ZINC000584905197 KG Annotated Anodyne COC[C@H]1CC[C@@H]2C1=C[C@@]1(C)CCC(C(C)C)=C1[C@@H](O[C@@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C ZINC000584905264 KG Annotated Anodyne Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(I)c3)CC(F)(F)C2)n2ncnc2n1 ZINC000584905348 KG Annotated Anodyne CS(=O)(=O)N1CCCCC(=O)N2CCc3cc(ccc32)NC2=NC=C(C(F)(F)F)C(=NCc3cccnc31)N2 ZINC000584905367 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)C(=O)[C@]24O[C@@]2(C3=O)[C@@]2(O)C(=O)C=C(C)C[C@@]2(O)C[C@@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C\C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O ZINC000584905446 KG Annotated Mild CC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)C(=O)[C@]24O[C@@]2(C3=O)[C@@]2(O)C(=O)C=C(C)C[C@@]2(O)C[C@@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O ZINC000584905447 KG Annotated Mild CNC(=O)CN(Cc1ccc(F)cc1)C(=O)CC1CCC(NC(=O)c2nnn(Cc3ccccc3)c2C)CC1 ZINC000584905676 KG Annotated Anodyne O=C(CSc1ccc2ccccc2c1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/CNC(=O)c3cccnc3)CS[C@H]12 ZINC000058506215 KG Annotated Anodyne OCCNc1nc(N2CC3C[C@H]4CC2C[C@@H](C3)C4)c2nc(NCCO)nc(N3CC4C[C@H]5CC3C[C@@H](C4)C5)c2n1 ZINC000058509748 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](C)C(=O)C2=C(O)N(C)[C@H](C)C2=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000058522592 KG Annotated Anodyne CN(CCCNCC1=N[C@H]2[C@H](C=C1)N(C)c1ncccc1N2C)CCCNCc1ccc2c(n1)N(C)c1cccnc1N2C ZINC000058537858 KG Annotated Anodyne CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(OCCCN4CCN(c5cccc(Cl)c5)CC4)C(=O)[C@@H]31)[C@H](C)C2 ZINC000058538577 KG Annotated Anodyne CCN(CC)CCNC(=O)c1nnc(C(=O)NCCN(CC)CC)c2c1oc1c(C)c3oc(=O)cc(C)c3cc12 ZINC000058540791 KG Annotated Bother CC(C)(C)OC(=O)N(CCCN(CCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)CCNC(=O)C(F)(F)F ZINC000058540867 KG Annotated Anodyne COc1c([C@@]23CCN(C)[C@]4(CCC(=O)N4c4c(O)cccc42)C3=O)cc2c(c1OC)N(C)[C@@H]1C=C[C@@]34CCCN5CC[C@@]21[C@]53OC(=O)C4 ZINC000058556820 KG Annotated Clean in-vitro COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000058563031 KG Annotated Anodyne CC(C)CN(c1nc(C#N)ncc1Br)N(CCCN1CCN(C)CC1)C(=O)c1ccccc1 ZINC000058564062 KG Annotated Reactive CC(C)CN(c1nc(C#N)ncc1Br)N(CCCN1CCN(C)CC1)C(=O)Cc1ccccc1 ZINC000058568614 KG Annotated Reactive OCC12C(c3ccccc3)C3(CO)C4N(Cc5ccc(O)cc5)C1C1(CO)C(c5ccccc5)C4(CO)C3N(Cc3ccc(O)cc3)C21 ZINC000058574878 KG Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc(Cl)cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@H]1O ZINC000058575210 KG Annotated Anodyne CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(C(F)(F)F)n3)c2)o1)C(C)C ZINC000058581215 KG Annotated Anodyne O=C(CSc1ccc2ccccc2c1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/CNS(=O)(=O)c3ccccc3)CS[C@H]12 ZINC000058581569 KG Annotated Anodyne CCCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 ZINC000058582103 KG Annotated Anodyne O=C1OCCCN1c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)nc12 ZINC000058582579 KG Annotated Anodyne C=CCN(C(=O)Cc1ccc(S(=O)(=O)NC)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2cccc(F)c2)CC1 ZINC000058582617 KG Annotated Mild CCCN[C@@H]1COCCN1c1nc(Nc2nc(SC)cc(-c3ccc(OC)c(OC)c3)n2)nc(N2CCOC[C@@H]2NCCC)n1 ZINC000058582785 KG Annotated Anodyne CCCN1CCN(Cc2ccc(CC(=O)NN(CC(C)C)c3nc(C#N)ncc3Br)cc2)CC1 ZINC000058582955 KG Annotated Reactive COCCN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 ZINC000058582983 KG Annotated Anodyne CN1CCCN(c2cc(N3CCOCC3)cn3c(=O)c(O)c(-c4ncc(Cc5ccc(F)cc5)s4)nc23)C1=O ZINC000058583036 KG Annotated Anodyne Cn1c(S)nn2c(=N)c(C#N)c(-c3ccccc3OCCCOc3ccccc3-c3c(C#N)c(N)[n+]4nc(S)n(C)c4c3C#N)c(C#N)c12 ZINC000058583325 KG Annotated Anodyne COC(=O)CC1=CC(=O)[C@H](c2c(O)cc(/C=C/c3ccc(O)c(O)c3)oc2=O)[C@@H](c2ccc(O)c(O)c2)O1 ZINC000058583406 KG Annotated Mild CO/N=C1/C(=O)N(CCN(C)[C@@H]2CCCN(c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)C2)c2ccccc21 ZINC000058583582 KG Annotated Mild O=C(c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)nc12)N1CCCC1 ZINC000058583858 KG Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H](c1ccccc1)n1c(C)c(Cl)nc(NC(=O)OC(C)(C)C)c1=O)C(=O)O ZINC000058590909 KG Annotated Mild Cc1cccn(-c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)C[C@@H]3C(=O)Nc3ccc(Cl)cc3)c(F)c2)c1=O ZINC000058591374 KG Annotated Anodyne CN1CCN(c2cc(N3CCCOC3=O)c3nc(-c4ncc(Cc5ccc(F)cc5)s4)c(O)c(=O)n3c2)CC1 ZINC000058591598 KG Annotated Anodyne COc1c(C)c(OC)c(OC)c2c1C[C@H]1[C@H]3c4ccccc4C[C@@H](C(=O)N1[C@H]2CO)N3C(=O)OC(C)C ZINC000058591842 KG Annotated Anodyne O=C1OCCN1c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)nc12 ZINC000058591968 KG Annotated Anodyne CC(C)CN(c1nc(C#N)ncc1Br)N(CCCN1CCN(C)CC1)C(=O)c1ccc(F)cc1 ZINC000058592226 KG Annotated Reactive CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 ZINC000058592846 KG Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000058593464 KG Annotated Anodyne in-man Cc1cn([C@@H]2C=C[C@@H](CO[P@]3(=O)OCc4cccc(CCC(=O)OC(C)(C)C)c4O3)O2)c(=O)[nH]c1=O ZINC000058596586 KG Annotated Anodyne Cn1c(S)nn2c(=N)c(C#N)c(-c3ccccc3OCCOc3ccccc3-c3c(C#N)c(N)[n+]4nc(S)n(C)c4c3C#N)c(C#N)c12 ZINC000058599143 KG Annotated Anodyne COc1c(N2CCC[C@@H](N(C)CCN3C(=O)/C(=N/O)c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000058599239 KG Annotated Mild CCN(CC)CCNc1nc(N)nc(Nc2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)n1 ZINC000058603633 KG Annotated Anodyne COc1cc(/C=C/C(=O)O[C@@H]2C[C@H]3[C@@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)[C@@H](O)[C@@H](C2)N3C)cc(OC)c1OC ZINC000058603694 KG Annotated Anodyne C=C1NC(=O)[C@@H](C)[C@@H](CC[C@@H](C)C(=O)/C=C/C(C)=C/C[C@@H](C)CCCCCCC)OC(=O)[C@H](C[C@@H](OS(=O)(=O)O)C(N)=O)NC(=O)[C@@H](C)CNC1=O ZINC000058603786 KG Annotated Mild O=C(NCC(F)(F)F)[C@@H]1CN(CC2=C[C@H]3C=CS[C@H]3S2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O ZINC000058608563 KG Annotated Anodyne CN1C(=N)C([C@H](CS(=O)(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=N)N(C)C1=O ZINC000058608624 KG Annotated Anodyne Cc1cc2c(O)c(c1)C=NNC(=O)c1ccc(cc1)C(=O)NN=Cc1cc(C)c(cc1O)C=NNC(=O)c1ccc(cc1)C(=O)NN=C2 ZINC000058609445 KG Annotated Clean CCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C[C@H]2C(C)(C)[C@]1(C)[C@@]13C[C@](O)(CO)c4ccccc4[C@@]21O3 ZINC000058622358 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O[C@H]4CCCCO4)[C@@H](OC(=O)CCl)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)CCl)CC1 ZINC000058623171 KG Annotated Reactive COC(=O)C[C@@H]1CC[C@@](CCCCCOC(=O)NCCCCNC(=O)OCCOCCOC(=O)NCCCC[C@@H]2CC[C@@H]3NC(=O)N[C@@H]32)(OC)OO1 ZINC000058623492 KG Annotated Reactive CO/N=C1/C(=O)N(CCN(C)[C@@H]2CCCN(c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)C2)c2ccc(F)cc21 ZINC000058638890 KG Annotated Mild C=CCNC(=O)[C@H](O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)CC(C)(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000058649759 KG Annotated Mild COc1c(C)c(OC)c(OC)c2c1C[C@H]1[C@H](C#N)N3[C@@H](Cc4c(OC)c(C)c(OC)c(OC)c4[C@@H]3CO)[C@@H]2N1C ZINC000058650349 KG Annotated Mild COc1c(N2CCC[C@@H](N(C)CCN3C(=O)/C(=N/O)c4ccccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000058650660 KG Annotated Mild CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOP(=O)(O)O)S(C)(=O)=O)c(C3CC3)cc12 ZINC000058651024 KG Annotated Anodyne OCC12C(c3ccc(O)cc3)C3(CO)C4N(Cc5ccccc5)C1C1(CO)C(c5ccc(O)cc5)C4(CO)C3N(Cc3ccccc3)C21 ZINC000058655442 KG Annotated Anodyne CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(=O)C(F)F)C[C@@]1(C)CN ZINC000058655490 KG Annotated Mild O=C1CCCN1c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)nc12 ZINC000058660974 KG Annotated Anodyne CC(C)S(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 ZINC000058660987 KG Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C[C@H](O)CC(=O)O)[nH]c3cc21 ZINC000586890905 KG Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C[C@@H](O)CC(=O)O)[nH]c3cc21 ZINC000586890913 KG Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3ccc4c(c3)C(=O)OC4=O)nc1-2 ZINC000586906123 KG Annotated Reactive CN(C)S(=O)(=O)c1cccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12 ZINC000586908864 KG Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@H]3O)[nH]c12 ZINC000586908866 KG Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@H]3O)[nH]c12 ZINC000586908868 KG Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@@H]3O)[nH]c12 ZINC000586908869 KG Annotated Anodyne C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(=O)N8CCN(CCO)CC8)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000586911026 KG Annotated Anodyne C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(=O)N8CCN(CCO)CC8)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000586911027 KG Annotated Anodyne C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(=O)N8CCN(CCO)CC8)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000586911028 KG Annotated Anodyne C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(C(=O)N8CCN(CCO)CC8)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000586911029 KG Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@@H]3O)[nH]c2c1 ZINC000586912914 KG Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@H](O)[C@H]3O)[nH]c2c1 ZINC000586912916 KG Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000586912921 KG Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@H]3O)[nH]c2c1 ZINC000586912925 KG Annotated Anodyne Cc1c2c(cc(O)c1-c1nc3ccc(S(F)(F)(F)(F)F)cc3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586917256 KG Annotated Reactive CCCCc1cc(=O)oc2cc(OCc3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)ccc12 ZINC000586918203 KG Annotated Anodyne Cc1c2c(cc(O)c1-c1nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586918911 KG Annotated Clean CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4c(O)cc5c(c4C)C(=O)c4c(O)c([C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c(O)c(O)c4C5=O)[nH]c3cc21 ZINC000586918917 KG Annotated Clean Cc1c(NS(=O)(=O)c2ccc3nc(CS(=O)(=O)c4ccc([N+](=O)[O-])cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586920333 KG Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc1-2 ZINC000586920839 KG Annotated Bother COc1ccc(S(=O)(=O)Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 ZINC000586920995 KG Annotated Anodyne Cn1nccc1CS(=O)(=O)Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000586920998 KG Annotated Anodyne COc1ccc(S(=O)(=O)Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000586921022 KG Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c2c1 ZINC000586921129 KG Annotated Bother CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H](N)CP(=O)(O)O)[nH]c3cc21 ZINC000586923624 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CS(=O)(=O)C4CCCC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586923957 KG Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CS(=O)(=O)C3CCCC3)nc1-2 ZINC000586924275 KG Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(Cc3cc(OC)c(OC)c(S(=O)(=O)Cl)c3)[nH]c2c1 ZINC000586924887 KG Annotated Unstable O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1Cl ZINC000586925073 KG Annotated Unstable CCCCNS(=O)(=O)c1ccc2nc(Cc3cc(OC)c(OC)c(S(=O)(=O)Cl)c3)[nH]c2c1 ZINC000586925533 KG Annotated Unstable CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)CC1 ZINC000586925684 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCC(=O)c4ccc(S(C)(=O)=O)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586926194 KG Annotated Anodyne O=C(c1ccc2nc(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586926447 KG Annotated Unstable O=C(c1ccc2nc(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586927381 KG Annotated Unstable COc1ccc(NS(=O)(=O)c2ccc3nc(CN(C)S(=O)(=O)c4ccc(C#N)cc4)[nH]c3c2)cc1 ZINC000586928583 KG Annotated Mild COc1ccccc1NS(=O)(=O)c1ccc2nc(CN(C)S(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1 ZINC000586928774 KG Annotated Mild CN(Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000586929685 KG Annotated Mild NS(=O)(=O)c1c[nH]c(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)c1 ZINC000586930808 KG Annotated Bother Cc1cc(S(N)(=O)=O)ccc1OCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000586930922 KG Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 ZINC000586931079 KG Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 ZINC000586931119 KG Annotated Anodyne CN(C)S(=O)(=O)c1ccc(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)o1 ZINC000586931338 KG Annotated Anodyne CN(C)S(=O)(=O)c1ccc(OCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 ZINC000586931388 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(COc4ccc(S(=O)(=O)N(C)C)cc4)[nH]c3c2)cc1 ZINC000586931489 KG Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc(N)ncc3[nH]2)c(C)c1 ZINC000586931706 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(C(=O)O)c(F)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931711 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(F)cc(C(=O)O)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931721 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc([C@H](N)N=O)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931747 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc([C@@H](N)N=O)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931748 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3nc(Br)c[nH]c-3n2)NC(=O)OC(C)(C)C)cc1 ZINC000586931756 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(F)cnc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931768 KG Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cnncc3[nH]2)c(C)c1 ZINC000586931771 KG Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(C)c1 ZINC000586931772 KG Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3c(N)ccnc3[nH]2)c(C)c1 ZINC000586931793 KG Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(COc3ccc(S(=O)(=O)N(C)C)cc3)[nH]c2c1 ZINC000586931852 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(C)nc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931944 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cncc(C)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932012 KG Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(C(N)=O)cc3[nH]2)c(C)c1 ZINC000586932017 KG Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ncc[nH]c-3n2)c(C)c1 ZINC000586932088 KG Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CCS(=O)(=O)N(C)C)[nH]c3cc21 ZINC000586932165 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc4c(cc3[nH]2)OCCO4)NC(=O)OC(C)(C)C)cc1 ZINC000586932315 KG Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(-n4cnnn4)cc3[nH]2)c(C)c1 ZINC000586932321 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cccc(C#N)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932336 KG Annotated Mild COC(=O)c1ccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2c1OC ZINC000586932353 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cnc(C(F)(F)F)[nH]c-3n2)NC(=O)OC(C)(C)C)cc1 ZINC000586932374 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(CO)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932379 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(C#N)c(C#N)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932427 KG Annotated Mild Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc4nc(O)[nH]c4cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932594 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc4c(cc3[nH]2)NC(=O)CC4)NC(=O)OC(C)(C)C)cc1 ZINC000586932618 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cccc(O)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932656 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(C)nccc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932668 KG Annotated Anodyne CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 ZINC000586932733 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(C(=O)N(C)C)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932742 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(Cl)ncnc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932753 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(CCO)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932768 KG Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cncnc3[nH]2)c(C)c1 ZINC000586932772 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cccc(C(=O)O)c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932776 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(C)ccnc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932946 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc4cn[nH]c4cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932977 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(O)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932986 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933008 KG Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(C)c1 ZINC000586933016 KG Annotated Anodyne COC(=O)c1cccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c12 ZINC000586933034 KG Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c(C)c1 ZINC000586933039 KG Annotated Anodyne CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1 ZINC000586933042 KG Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3c(O)nc(S)nc3[nH]2)c(C)c1 ZINC000586933099 KG Annotated Anodyne COC(=O)c1ccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586933136 KG Annotated Anodyne COC(=O)c1cc2[nH]c(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)nc2cc1OC ZINC000586933141 KG Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccnc(N)c3[nH]2)c(C)c1 ZINC000586933160 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(C)cnc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933174 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(C(=O)O)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933176 KG Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cccc(C(N)=O)c3[nH]2)c(C)c1 ZINC000586933191 KG Annotated Anodyne Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccnc(O)c3[nH]2)c(C)c1 ZINC000586933194 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(C#N)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933195 KG Annotated Mild Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933355 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3ccc([N+](=O)[O-])cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933402 KG Annotated Bother CCS(=O)(=O)c1ccc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2c1 ZINC000586933541 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933590 KG Annotated Bother Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cccc([N+](=O)[O-])c3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933889 KG Annotated Bother CC1=C(c2ccc3nc(C[C@H](CCCNC(=N)NS(=O)(=O)c4ccc(C)cc4)NC(=O)OC(C)(C)C)[nH]c3c2)NNC(=O)C1 ZINC000586933894 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(Cl)c(Br)cnc4[nH]3)cccc12 ZINC000586933978 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(Cl)c(Br)cnc4[nH]3)cccc12 ZINC000586933979 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(F)c(F)cc4[nH]3)cccc12 ZINC000586933996 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(F)c(F)cc4[nH]3)cccc12 ZINC000586933997 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](CC(N)=O)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586934054 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](CC(N)=O)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586934057 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(Br)cnc(Cl)c4[nH]3)cccc12 ZINC000586934063 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(Br)cnc(Cl)c4[nH]3)cccc12 ZINC000586934064 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)cccc12 ZINC000586934202 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)cccc12 ZINC000586934203 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(Cl)c(Cl)cnc4[nH]3)cccc12 ZINC000586934212 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(Cl)c(Cl)cnc4[nH]3)cccc12 ZINC000586934213 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(-n5cccn5)c(F)cc4[nH]3)cccc12 ZINC000586934220 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(-n5cccn5)c(F)cc4[nH]3)cccc12 ZINC000586934221 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)cccc12 ZINC000586934222 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)cccc12 ZINC000586934223 KG Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586934270 KG Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586934271 KG Annotated Anodyne Cc1c(Br)cnc2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 ZINC000586934272 KG Annotated Anodyne Cc1c(Br)cnc2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 ZINC000586934273 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](CC(N)=O)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)cc1 ZINC000586934308 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](CC(N)=O)NS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c3c2)cc1 ZINC000586934309 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(C(F)(F)F)cnc4[nH]3)cccc12 ZINC000586934348 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(C(F)(F)F)cnc4[nH]3)cccc12 ZINC000586934349 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(F)cnc(Cl)c4[nH]3)cccc12 ZINC000586934388 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(F)cnc(Cl)c4[nH]3)cccc12 ZINC000586934392 KG Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(I)cc2[nH]1 ZINC000586934398 KG Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(I)cc2[nH]1 ZINC000586934399 KG Annotated Anodyne Cc1nc2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2cc1Br ZINC000586934412 KG Annotated Anodyne Cc1nc2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2cc1Br ZINC000586934413 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc5c(cc4[nH]3)OCCCO5)cccc12 ZINC000586934420 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc5c(cc4[nH]3)OCCCO5)cccc12 ZINC000586934421 KG Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 ZINC000586934422 KG Annotated Bother CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 ZINC000586934423 KG Annotated Bother COc1cc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1C ZINC000586934438 KG Annotated Anodyne COc1cc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1C ZINC000586934439 KG Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)cc2[nH]1 ZINC000586934481 KG Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)cc2[nH]1 ZINC000586934482 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)cccc12 ZINC000586934675 KG Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)cccc12 ZINC000586934678 KG Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cccc(Br)c4[nH]3)cccc12 ZINC000586934691 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cccc(Br)c4[nH]3)cccc12 ZINC000586934693 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)cccc12 ZINC000586934736 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)cccc12 ZINC000586934749 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(Br)c(O)c4[nH]3)cccc12 ZINC000586934774 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(Br)c(O)c4[nH]3)cccc12 ZINC000586934777 KG Annotated Anodyne Cc1cc2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2cc1[N+](=O)[O-] ZINC000586934871 KG Annotated Bother Cc1cc2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2cc1[N+](=O)[O-] ZINC000586934874 KG Annotated Bother CCCCCOc1cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1Br ZINC000586934919 KG Annotated Mild CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c3[nH]2)c1 ZINC000586935015 KG Annotated Anodyne Cc1cnc(Cl)c2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 ZINC000586935044 KG Annotated Anodyne Cc1cnc(Cl)c2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 ZINC000586935047 KG Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 ZINC000586935123 KG Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 ZINC000586935130 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(F)c(F)c(F)c4[nH]3)cccc12 ZINC000586935242 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(F)c(F)c(F)c4[nH]3)cccc12 ZINC000586935244 KG Annotated Anodyne COc1cc(OC)c2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586935252 KG Annotated Anodyne COc1cc(OC)c2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586935257 KG Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586935258 KG Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586935263 KG Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)c(O)c2[nH]1 ZINC000586935274 KG Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)c(O)c2[nH]1 ZINC000586935275 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Br)ncc4[nH]3)cccc12 ZINC000586935287 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Br)ncc4[nH]3)cccc12 ZINC000586935293 KG Annotated Anodyne CN(C)CCOc1ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586935329 KG Annotated Anodyne CN(C)CCOc1ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586935330 KG Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 ZINC000586935357 KG Annotated Bother CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 ZINC000586935360 KG Annotated Bother CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cccc(S(=O)(=O)NCC(N)=O)c4)[nH]c3cc21 ZINC000586935445 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(Cl)cnc(Cl)c4[nH]3)cccc12 ZINC000586935555 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(Cl)cnc(Cl)c4[nH]3)cccc12 ZINC000586935558 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(Br)nc4[nH]3)cccc12 ZINC000586935592 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(Br)nc4[nH]3)cccc12 ZINC000586935595 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(C(F)(F)F)ncc4[nH]3)cccc12 ZINC000586935597 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(C(F)(F)F)ncc4[nH]3)cccc12 ZINC000586935598 KG Annotated Anodyne CC(C)CCOc1cc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1Br ZINC000586935613 KG Annotated Mild Cc1nc2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2cc1Br ZINC000586935642 KG Annotated Anodyne Cc1nc2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2cc1Br ZINC000586935646 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(F)cc(F)c4[nH]3)cccc12 ZINC000586935746 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(F)cc(F)c4[nH]3)cccc12 ZINC000586935747 KG Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1 ZINC000586935900 KG Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1 ZINC000586935902 KG Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586936072 KG Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586936077 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)cccc12 ZINC000586936162 KG Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)cccc12 ZINC000586936164 KG Annotated Bother COc1cc2nc([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Cl ZINC000586936177 KG Annotated Anodyne COc1cc2nc([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Cl ZINC000586936179 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(-n5cccn5)c(F)cc4[nH]3)cccc12 ZINC000586936209 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(-n5cccn5)c(F)cc4[nH]3)cccc12 ZINC000586936215 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cncc(Cl)c4[nH]3)cccc12 ZINC000586936241 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cncc(Cl)c4[nH]3)cccc12 ZINC000586936247 KG Annotated Anodyne N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cc1 ZINC000586936279 KG Annotated Mild CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 ZINC000586936296 KG Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 ZINC000586936297 KG Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 ZINC000586936311 KG Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 ZINC000586936314 KG Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000586936365 KG Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000586936368 KG Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(I)c2[nH]1 ZINC000586936427 KG Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(I)c2[nH]1 ZINC000586936428 KG Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Cl)c(Br)cnc2[nH]1 ZINC000586936461 KG Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Cl)c(Br)cnc2[nH]1 ZINC000586936462 KG Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C#N)cc(Br)c2[nH]1 ZINC000586936832 KG Annotated Mild CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C#N)cc(Br)c2[nH]1 ZINC000586936841 KG Annotated Mild Cc1c(NS(=O)(=O)c2ccc3nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c4ccc(Cl)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586936898 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c4ccc(Cl)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586936901 KG Annotated Anodyne Cc1cc2[nH]c([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c(C)n1 ZINC000586936933 KG Annotated Anodyne Cc1cc2[nH]c([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c(C)n1 ZINC000586936939 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(F)cnc(Br)c4[nH]3)cccc12 ZINC000586936955 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(F)cnc(Br)c4[nH]3)cccc12 ZINC000586936958 KG Annotated Anodyne NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 ZINC000586937077 KG Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(C(F)(F)F)cnc4[nH]3)cccc12 ZINC000586937078 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(C(F)(F)F)cnc4[nH]3)cccc12 ZINC000586937080 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Cl)ncc4[nH]3)cccc12 ZINC000586937200 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Cl)ncc4[nH]3)cccc12 ZINC000586937202 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(I)cnc(Cl)c4[nH]3)cccc12 ZINC000586937228 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(I)cnc(Cl)c4[nH]3)cccc12 ZINC000586937235 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)cccc12 ZINC000586937393 KG Annotated Clean CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)cccc12 ZINC000586937400 KG Annotated Clean CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(I)cnc4[nH]3)cccc12 ZINC000586937453 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(I)cnc4[nH]3)cccc12 ZINC000586937461 KG Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Br)cnc(Cl)c2[nH]1 ZINC000586937462 KG Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Br)cnc(Cl)c2[nH]1 ZINC000586937463 KG Annotated Anodyne Cc1c(Br)cnc2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc12 ZINC000586937510 KG Annotated Anodyne Cc1c(Br)cnc2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc12 ZINC000586937511 KG Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(Br)c2[nH]1 ZINC000586937564 KG Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(Br)c2[nH]1 ZINC000586937567 KG Annotated Anodyne COc1cc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1OC ZINC000586937630 KG Annotated Anodyne COc1cc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1OC ZINC000586937632 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(Br)ccnc4[nH]3)cccc12 ZINC000586937828 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(Br)ccnc4[nH]3)cccc12 ZINC000586937831 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Br)cc(C(=O)O)c4[nH]3)cccc12 ZINC000586937864 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Br)cc(C(=O)O)c4[nH]3)cccc12 ZINC000586937865 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(F)c(F)c(F)c(F)c4[nH]3)cccc12 ZINC000586937876 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(F)c(F)c(F)c(F)c4[nH]3)cccc12 ZINC000586937877 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Cl)cnc4[nH]3)cccc12 ZINC000586937878 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Cl)cnc4[nH]3)cccc12 ZINC000586937879 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(C#N)cc(Br)c4[nH]3)cccc12 ZINC000586937889 KG Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(C#N)cc(Br)c4[nH]3)cccc12 ZINC000586937892 KG Annotated Mild CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O ZINC000586938125 KG Annotated Clean CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O ZINC000586938130 KG Annotated Clean CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cccc(I)c4[nH]3)cccc12 ZINC000586938257 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cccc(I)c4[nH]3)cccc12 ZINC000586938259 KG Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586938281 KG Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 ZINC000586938284 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccnc(Cl)c4[nH]3)cccc12 ZINC000586938318 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccnc(Cl)c4[nH]3)cccc12 ZINC000586938320 KG Annotated Anodyne COc1cc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1F ZINC000586938322 KG Annotated Anodyne COc1cc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1F ZINC000586938325 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)cccc12 ZINC000586938346 KG Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)cccc12 ZINC000586938347 KG Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Cl)c(Cl)nc4[nH]3)cccc12 ZINC000586938364 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Cl)c(Cl)nc4[nH]3)cccc12 ZINC000586938365 KG Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586938493 KG Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 ZINC000586938494 KG Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1 ZINC000586938502 KG Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)nc2c1 ZINC000586938503 KG Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 ZINC000586938559 KG Annotated Bother CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 ZINC000586938561 KG Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)cccc12 ZINC000586938720 KG Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)cccc12 ZINC000586938725 KG Annotated Bother CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(Cl)nc4[nH]3)cccc12 ZINC000586938823 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(Cl)nc4[nH]3)cccc12 ZINC000586938824 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Cl)nc(Cl)c4[nH]3)cccc12 ZINC000586938826 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Cl)nc(Cl)c4[nH]3)cccc12 ZINC000586938828 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(Cl)ccnc4[nH]3)cccc12 ZINC000586938843 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(Cl)ccnc4[nH]3)cccc12 ZINC000586938844 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(F)c(F)c4[nH]3)cccc12 ZINC000586938845 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(F)c(F)c4[nH]3)cccc12 ZINC000586938846 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(Br)cc4[nH]3)cccc12 ZINC000586938866 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(Br)cc4[nH]3)cccc12 ZINC000586938867 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)cccc12 ZINC000586938872 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)cccc12 ZINC000586938873 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cncc(Br)c4[nH]3)cccc12 ZINC000586938878 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cncc(Br)c4[nH]3)cccc12 ZINC000586938879 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(C(F)(F)F)ncc4[nH]3)cccc12 ZINC000586938886 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(C(F)(F)F)ncc4[nH]3)cccc12 ZINC000586938887 KG Annotated Anodyne C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000586939055 KG Annotated Anodyne C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000586939066 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(Br)cnc4[nH]3)cccc12 ZINC000586939095 KG Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(Br)cnc4[nH]3)cccc12 ZINC000586939096 KG Annotated Anodyne CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)C(C)C)cc1 ZINC000586939322 KG Annotated Anodyne CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)C(C)C)cc1 ZINC000586939323 KG Annotated Anodyne N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1 ZINC000586939759 KG Annotated Mild Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(C#N)cc(Br)c3[nH]2)cc1 ZINC000586939776 KG Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 ZINC000586939824 KG Annotated Mild Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 ZINC000586940103 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(Br)cnc(Br)c3[nH]2)cc1 ZINC000586940169 KG Annotated Anodyne N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1 ZINC000586940306 KG Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc1 ZINC000586940400 KG Annotated Mild CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CNC(=O)CNS(=O)(=O)c4ccc(C#N)cc4)[nH]c3cc21 ZINC000586940408 KG Annotated Mild Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1 ZINC000586940503 KG Annotated Bother Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1 ZINC000586940610 KG Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3ccc(I)cc3[nH]2)cc1[N+](=O)[O-] ZINC000586940697 KG Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1[N+](=O)[O-] ZINC000586940770 KG Annotated Clean CSc1ccc(S(=O)(=O)NCc2nc3c(I)cnc(Cl)c3[nH]2)cc1[N+](=O)[O-] ZINC000586940789 KG Annotated Bother O=S(=O)(NCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)c1ccc2c(c1)OCCO2 ZINC000586940982 KG Annotated Anodyne O=S(=O)(NCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)c1ccc2c(c1)OCCO2 ZINC000586941086 KG Annotated Anodyne O=S(=O)(NCc1nc2c(Br)ccc(Br)c2[nH]1)c1ccc2c(c1)OCCO2 ZINC000586941102 KG Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(CNS(=O)(=O)c3ccc(SC)c([N+](=O)[O-])c3)nc2c1 ZINC000586941129 KG Annotated Bother COC(=O)c1cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c(F)c1Nc1ccccc1 ZINC000586941256 KG Annotated Anodyne O=S(=O)(NCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)c1ccc2c(c1)OCCO2 ZINC000586941276 KG Annotated Anodyne CSc1ccc(S(=O)(=O)NCc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1[N+](=O)[O-] ZINC000586941280 KG Annotated Bother COc1ccccc1NS(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(SC)c([N+](=O)[O-])c3)[nH]c2c1 ZINC000586941638 KG Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1[N+](=O)[O-] ZINC000586941843 KG Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1[N+](=O)[O-] ZINC000586941846 KG Annotated Bother CCN(CC)S(=O)(=O)c1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1 ZINC000586942065 KG Annotated Anodyne CSc1ccc(S(=O)(=O)NCc2nc3cccc(I)c3[nH]2)cc1[N+](=O)[O-] ZINC000586942073 KG Annotated Bother CSc1ccc(S(=O)(=O)NCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1[N+](=O)[O-] ZINC000586942151 KG Annotated Bother O=[N+]([O-])c1cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2cc1[N+](=O)[O-] ZINC000586942164 KG Annotated Bother O=S(=O)(NCCc1nc2cc3c(cc2[nH]1)OCCO3)c1cc(Br)ccc1Br ZINC000586942211 KG Annotated Anodyne O=S(=O)(NCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)c1ccc2c(c1)OCCO2 ZINC000586942242 KG Annotated Anodyne COC(=O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1OC ZINC000586942246 KG Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(CNS(=O)(=O)c3ccc(Br)s3)nc2c1 ZINC000586942275 KG Annotated Anodyne N[C@@H](N=O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 ZINC000586942286 KG Annotated Anodyne N[C@H](N=O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 ZINC000586942289 KG Annotated Anodyne CS(=O)(=O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 ZINC000586942314 KG Annotated Anodyne N#Cc1cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2cc1C#N ZINC000586942319 KG Annotated Mild Cc1c(NS(=O)(=O)c2ccc3nc(CNS(=O)(=O)c4ccc(Br)s4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586942329 KG Annotated Anodyne O=S(=O)(NCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc(Br)s1 ZINC000586942335 KG Annotated Anodyne O=S(=O)(NCc1nc2cc(Br)c(Br)cc2[nH]1)c1ccc2c(c1)OCCO2 ZINC000586942658 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(CNS(=O)(=O)c4ccc(SC)c([N+](=O)[O-])c4)[nH]c3c2)cc1 ZINC000586942707 KG Annotated Bother O=C1CCc2cc3nc(CCNS(=O)(=O)c4cc(Br)ccc4Br)[nH]c3cc2N1 ZINC000586942756 KG Annotated Anodyne COC(=O)c1cc2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc2cc1OC ZINC000586942771 KG Annotated Anodyne O=S(=O)(NCCc1nc2cnc(C(F)(F)F)[nH]c-2n1)c1cc(Br)ccc1Br ZINC000586943013 KG Annotated Anodyne CN1CCN(c2ccc3nc(CCNS(=O)(=O)c4cc(Br)ccc4Br)[nH]c3c2)CC1 ZINC000586943024 KG Annotated Anodyne O=S(=O)(NCCc1nc2nc(Br)c[nH]c-2n1)c1cc(Br)ccc1Br ZINC000586943052 KG Annotated Anodyne CCS(=O)(=O)c1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 ZINC000586943057 KG Annotated Anodyne COC(=O)c1cccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12 ZINC000586943154 KG Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)nc1-2 ZINC000586943207 KG Annotated Anodyne O=S(=O)(NCCc1nc2cc3nc(O)[nH]c3cc2[nH]1)c1cc(Br)ccc1Br ZINC000586943314 KG Annotated Anodyne O=S(=O)(NCCc1nc2ccc(CN3CCOCC3)cc2[nH]1)c1cc(Br)ccc1Br ZINC000586943424 KG Annotated Anodyne O=C(O)c1cccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12 ZINC000586943429 KG Annotated Anodyne O=C(O)c1cc(F)cc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c12 ZINC000586943433 KG Annotated Anodyne O=S(=O)(NCCc1nc2cc3c(cc2[nH]1)OCO3)c1cc(Br)ccc1Br ZINC000586943501 KG Annotated Anodyne CC1=C(c2ccc3nc(CCNS(=O)(=O)c4cc(Br)ccc4Br)[nH]c3c2)NNC(=O)C1 ZINC000586943533 KG Annotated Anodyne O=S(=O)(NCCc1nc2ccc(CCO)cc2[nH]1)c1cc(Br)ccc1Br ZINC000586943535 KG Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(Br)ncc3[nH]2)c1 ZINC000586943558 KG Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccnc(Br)c3[nH]2)c1 ZINC000586943571 KG Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1 ZINC000586943575 KG Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(F)cnc(Br)c3[nH]2)c1 ZINC000586943609 KG Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1 ZINC000586943631 KG Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1 ZINC000586943669 KG Annotated Anodyne CN(C)CCOc1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1 ZINC000586943705 KG Annotated Anodyne CCOC(=O)Cc1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1 ZINC000586943706 KG Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c(Br)ccnc3[nH]2)c1 ZINC000586943716 KG Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1 ZINC000586943811 KG Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(I)cnc3[nH]2)c1 ZINC000586943830 KG Annotated Anodyne CCOC(=O)c1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1 ZINC000586943887 KG Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1 ZINC000586944336 KG Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1 ZINC000586944347 KG Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1 ZINC000586944501 KG Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cc(Br)cnc3[nH]2)c1 ZINC000586944613 KG Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cncc(Br)c3[nH]2)c1 ZINC000586944746 KG Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(Br)nc3[nH]2)c1 ZINC000586944771 KG Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 ZINC000586944860 KG Annotated Anodyne Cc1oc(CNS(C)(=O)=O)cc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000586945190 KG Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)[nH]c2c1 ZINC000586945204 KG Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)[nH]c2c1 ZINC000586945207 KG Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)[nH]c2c1 ZINC000586945543 KG Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)[nH]c2c1 ZINC000586945548 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 ZINC000586945614 KG Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 ZINC000586945618 KG Annotated Anodyne Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 ZINC000586945781 KG Annotated Anodyne O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)cc1 ZINC000586945924 KG Annotated Anodyne O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)cc1 ZINC000586945934 KG Annotated Anodyne CNS(=O)(=O)c1ccc(CCc2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)cc1 ZINC000586947135 KG Annotated Anodyne CNS(=O)(=O)c1cc(-c2nc3cc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)ccc3[nH]2)n(C)c1 ZINC000586947325 KG Annotated Anodyne CNS(=O)(=O)c1ccc(CCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 ZINC000586947330 KG Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1 ZINC000586947799 KG Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1 ZINC000586947836 KG Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3c(O)nc(S)nc3[nH]2)cc1 ZINC000586948032 KG Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 ZINC000586948429 KG Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 ZINC000586948901 KG Annotated Anodyne CS(=O)(=O)Nc1ccc(O)c(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1 ZINC000586949235 KG Annotated Clean Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586949570 KG Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(Cc4ccccc4NS(C)(=O)=O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586949596 KG Annotated Anodyne CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1 ZINC000586949782 KG Annotated Anodyne CS(=O)(=O)Nc1ccccc1Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000586949892 KG Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 ZINC000586950337 KG Annotated Anodyne Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 ZINC000586951036 KG Annotated Anodyne O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1 ZINC000586951424 KG Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5[nH]c(=N)[nH]c(Cl)c-5n4)c3c2)cc1 ZINC000586951474 KG Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1 ZINC000586951543 KG Annotated Anodyne Cc1nc(NS(C)(=O)=O)sc1-c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1 ZINC000586951646 KG Annotated Anodyne CC1=C(c2ccc3nc(-c4cc(S(=O)(=O)NC5CC5)ccc4Br)[nH]c3c2)NNC(=O)C1 ZINC000586951677 KG Annotated Anodyne O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(I)cnc3[nH]2)c1 ZINC000586951754 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cncc(OC)c4[nH]3)c2)cc1 ZINC000586951805 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cncc(OC)c4[nH]3)c2)cc1 ZINC000586951806 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cnc(Cl)[nH]c-4n3)c2)cc1 ZINC000586951827 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cnc(Cl)[nH]c-4n3)c2)cc1 ZINC000586951828 KG Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5nc(C#N)c(C#N)nc5[nH]4)c3c2)cc1 ZINC000586951878 KG Annotated Mild CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5c(O)nc(S)nc5[nH]4)c3c2)cc1 ZINC000586951894 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cccnc4[nH]3)c2)cc1 ZINC000586951896 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cccnc4[nH]3)c2)cc1 ZINC000586951898 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(N)c(N)cc4[nH]3)c2)cc1 ZINC000586951905 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(N)c(N)cc4[nH]3)c2)cc1 ZINC000586951908 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c(Cl)ncnc4[nH]3)c2)cc1 ZINC000586951911 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c(Cl)ncnc4[nH]3)c2)cc1 ZINC000586951913 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccnc(OC)c4[nH]3)c2)cc1 ZINC000586952007 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccnc(OC)c4[nH]3)c2)cc1 ZINC000586952010 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c(S)nc(S)nc4[nH]3)c2)cc1 ZINC000586952025 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c(S)nc(S)nc4[nH]3)c2)cc1 ZINC000586952028 KG Annotated Anodyne COC(=O)c1ccnc2[nH]c(/C=C\C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)nc12 ZINC000586952104 KG Annotated Anodyne COC(=O)c1ccnc2[nH]c(/C=C/C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)nc12 ZINC000586952106 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1 ZINC000586952174 KG Annotated Anodyne CC1CCC(NS(=O)(=O)Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)CC1 ZINC000586952179 KG Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(C(=O)N6CCN(CCO)CC6)cc5[nH]4)c3c2)cc1 ZINC000586952196 KG Annotated Anodyne Nc1ncnc2[nH]c([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)nc12 ZINC000586952350 KG Annotated Anodyne O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c(O)nc(O)nc2[nH]1)OCC1c2ccccc2-c2ccccc21 ZINC000586952435 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(S(C)(=O)=O)cc4[nH]3)c2)cc1 ZINC000586952506 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(S(C)(=O)=O)cc4[nH]3)c2)cc1 ZINC000586952508 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(F)cnc4[nH]3)c2)cc1 ZINC000586952538 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(F)cnc4[nH]3)c2)cc1 ZINC000586952540 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc5c(cc4[nH]3)OCC(=O)N5)c2)cc1 ZINC000586952640 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc5c(cc4[nH]3)OCC(=O)N5)c2)cc1 ZINC000586952641 KG Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 ZINC000586952865 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cnccc4[nH]3)c2)cc1 ZINC000586952958 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cnccc4[nH]3)c2)cc1 ZINC000586952959 KG Annotated Anodyne COC(=O)c1cc2[nH]c([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)nc2cc1OC ZINC000586953011 KG Annotated Anodyne CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cccc(S(N)(=O)=O)c5[nH]4)c3c2)cc1 ZINC000586953047 KG Annotated Anodyne COC(=O)c1cc2nc(/C=C\C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2cn1 ZINC000586953057 KG Annotated Anodyne COC(=O)c1cc2nc(/C=C/C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2cn1 ZINC000586953058 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 ZINC000586953243 KG Annotated Anodyne COC(=O)c1ccc2nc([C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c3ccc(C)cc3)[nH]c2c1OC ZINC000586953401 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cncc([N+](=O)[O-])c4[nH]3)c2)cc1 ZINC000586953445 KG Annotated Bother COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cncc([N+](=O)[O-])c4[nH]3)c2)cc1 ZINC000586953453 KG Annotated Bother COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4nc(Cl)c[nH]c-4n3)c2)cc1 ZINC000586953500 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4nc(Cl)c[nH]c-4n3)c2)cc1 ZINC000586953501 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc([N+](=O)[O-])cnc4[nH]3)c2)cc1 ZINC000586953510 KG Annotated Bother COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc([N+](=O)[O-])cnc4[nH]3)c2)cc1 ZINC000586953511 KG Annotated Bother COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)c2)cc1 ZINC000586953525 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)c2)cc1 ZINC000586953526 KG Annotated Anodyne COC(=O)c1ccc2nc(/C=C\C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2n1 ZINC000586953527 KG Annotated Anodyne COC(=O)c1ccc2nc(/C=C/C(=O)Nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3N3CCOCC3)[nH]c2n1 ZINC000586953528 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(CCO)cc4[nH]3)c2)cc1 ZINC000586953541 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(CCO)cc4[nH]3)c2)cc1 ZINC000586953542 KG Annotated Anodyne CCCS(=O)(=O)N1CCC(c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)CC1 ZINC000586953576 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(I)cnc3[nH]2)cc1 ZINC000586953628 KG Annotated Anodyne N=c1[nH]cc2nc([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)nc-2[nH]1 ZINC000586953661 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CS(=O)(=O)NC4CCC(C)CC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586953703 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1 ZINC000586953760 KG Annotated Bother Nc1nc(O)c2nc([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)[nH]c2n1 ZINC000586953763 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(S(=O)(=O)O)cc4[nH]3)c2)cc1 ZINC000586953900 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(S(=O)(=O)O)cc4[nH]3)c2)cc1 ZINC000586953901 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(CO)cc4[nH]3)c2)cc1 ZINC000586953904 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(CO)cc4[nH]3)c2)cc1 ZINC000586953905 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc5nc(O)[nH]c5cc4[nH]3)c2)cc1 ZINC000586953957 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc5nc(O)[nH]c5cc4[nH]3)c2)cc1 ZINC000586953958 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4ccc(OC)nc4[nH]3)c2)cc1 ZINC000586954061 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4ccc(OC)nc4[nH]3)c2)cc1 ZINC000586954062 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4nc(Br)c[nH]c-4n3)c2)cc1 ZINC000586954106 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4nc(Br)c[nH]c-4n3)c2)cc1 ZINC000586954107 KG Annotated Anodyne CNS(=O)(=O)N1CCC(c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)CC1 ZINC000586954150 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c2)cc1 ZINC000586954177 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c2)cc1 ZINC000586954178 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(OC)ncc4[nH]3)c2)cc1 ZINC000586954184 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(OC)ncc4[nH]3)c2)cc1 ZINC000586954186 KG Annotated Anodyne CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)CC2)cc1 ZINC000586954312 KG Annotated Anodyne CCCS(=O)(=O)N1CCC(c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)CC1 ZINC000586954429 KG Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ccc6c(c5N)CCN(S(C)(=O)=O)C6)[nH]c4c3)cc2)CC1 ZINC000586954909 KG Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Cl)cc(Br)c4[nH]3)CC2)CC1 ZINC000586954923 KG Annotated Anodyne CS(=O)(=O)N1CCc2c(ccc(-c3nc4c(Br)cnc(Br)c4[nH]3)c2N)C1 ZINC000586954939 KG Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(Oc5ccc(N)cc5)cc4[nH]3)CC2)CC1 ZINC000586954956 KG Annotated Clean CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(S(=O)(=O)Nc5ccc(Cl)cc5)cc4[nH]3)CC2)CC1 ZINC000586954970 KG Annotated Anodyne CCCOc1cc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2cc1Br ZINC000586955316 KG Annotated Anodyne CNS(=O)(=O)N1CCC(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CC1 ZINC000586955344 KG Annotated Bother CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c(Br)ccc(Br)c4[nH]3)CC2)CC1 ZINC000586955540 KG Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(SC(F)(F)F)cc4[nH]3)CC2)CC1 ZINC000586955690 KG Annotated Anodyne CS(=O)(=O)N1CCc2c(ccc(-c3nc4[nH]c(-c5nn(Cc6ccccc6F)c6ncccc56)nc(N)c-4n3)c2N)C1 ZINC000586955719 KG Annotated Anodyne COC(=O)c1ccc(Oc2ccc3nc(C4CCN(C(=O)NC5CCN(S(C)(=O)=O)CC5)CC4)[nH]c3c2)cc1 ZINC000586955794 KG Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Br)cc(Cl)c4[nH]3)CC2)CC1 ZINC000586955877 KG Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(Br)c(Br)cc4[nH]3)CC2)CC1 ZINC000586956001 KG Annotated Anodyne Cc1c(Br)cc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2c1C ZINC000586956135 KG Annotated Anodyne CC(C)Oc1cc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2cc1Br ZINC000586956137 KG Annotated Anodyne O=C(c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586956257 KG Annotated Anodyne COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 ZINC000586956328 KG Annotated Anodyne COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 ZINC000586956354 KG Annotated Anodyne COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586956475 KG Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(Br)cnc(Br)c4[nH]3)c2c1)N1CCOCC1 ZINC000586956548 KG Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(Br)cnc(Cl)c4[nH]3)c2c1)N1CCOCC1 ZINC000586956589 KG Annotated Anodyne COc1ccc(Cc2nc3c(Br)cnc(Br)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956785 KG Annotated Anodyne N#Cc1cc(Br)c2[nH]c(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc2c1 ZINC000586956940 KG Annotated Mild COc1ccc(Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956977 KG Annotated Anodyne O=[N+]([O-])c1cc(Br)cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12 ZINC000586956983 KG Annotated Bother COc1ccc(Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1S(=O)(=O)N1CCOCC1 ZINC000586956999 KG Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(Cl)c(Br)cnc4[nH]3)c2c1)N1CCOCC1 ZINC000586957176 KG Annotated Anodyne O=[N+]([O-])c1c(Br)ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12 ZINC000586957203 KG Annotated Bother CCOC(=O)c1cc(Br)c2[nH]c(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)nc2c1 ZINC000586957235 KG Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc2c1 ZINC000586957237 KG Annotated Anodyne COc1ccc(Cc2nc3cc(Br)c(F)c(F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000586957347 KG Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1 ZINC000586957661 KG Annotated Mild O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(Br)c(F)c4[nH]3)c2c1)N1CCOCC1 ZINC000586957731 KG Annotated Anodyne C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000586957882 KG Annotated Anodyne C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 ZINC000586957883 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc(O)nc5ccc(S(=O)(=O)N6CCOCC6)cc45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586958748 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C(C)(C)SCC(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586958900 KG Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(I)cnc(Cl)c4[nH]3)c2c1)N1CCOCC1 ZINC000586958924 KG Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(I)cnc(Cl)c3[nH]2)cc1 ZINC000586959070 KG Annotated Mild Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 ZINC000586959214 KG Annotated Mild O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Br)c(F)cc4[nH]3)c2c1)N1CCOCC1 ZINC000586959348 KG Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1 ZINC000586959933 KG Annotated Mild Nc1ccc(-c2ccc3nc(-c4cc(O)nc5ccc(S(=O)(=O)N6CCOCC6)cc45)[nH]c3c2)cc1N ZINC000586960037 KG Annotated Anodyne C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1 ZINC000586960109 KG Annotated Anodyne C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1 ZINC000586960121 KG Annotated Anodyne O=C(c1ccc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586960273 KG Annotated Anodyne O=C(c1ccc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586960276 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](C)Sc4nc(N)cc(O)n4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586960328 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](C)Sc4nc(N)cc(O)n4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586960334 KG Annotated Anodyne O=[S@](CCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(Br)cc1 ZINC000586960352 KG Annotated Anodyne O=[S@@](CCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(Br)cc1 ZINC000586960353 KG Annotated Anodyne C[C@@H](Sc1nc(N)cc(O)n1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000586960376 KG Annotated Anodyne C[C@H](Sc1nc(N)cc(O)n1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000586960382 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CSC(C)(C)C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586960438 KG Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(I)cc3[nH]2)cc1 ZINC000586960523 KG Annotated Mild Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cccc(I)c3[nH]2)cc1 ZINC000586960538 KG Annotated Mild O=S(=O)(c1ccc2nc(O)cc(-c3nc4cccc(I)c4[nH]3)c2c1)N1CCOCC1 ZINC000586960546 KG Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(F)c(Br)c4[nH]3)c2c1)N1CCOCC1 ZINC000586960791 KG Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc1-2 ZINC000586961259 KG Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1 ZINC000586962090 KG Annotated Anodyne O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(F)cc(Br)c4[nH]3)c2c1)N1CCOCC1 ZINC000586962134 KG Annotated Anodyne N#Cc1cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2cc1C(F)(F)F ZINC000586962452 KG Annotated Mild O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Br)cc(F)c4[nH]3)c2c1)N1CCOCC1 ZINC000586962804 KG Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1 ZINC000586962860 KG Annotated Mild Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)ccc1Cl ZINC000586963569 KG Annotated Anodyne Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)ccc1Cl ZINC000586963963 KG Annotated Anodyne O=S(=O)(c1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1)N1CCOCC1 ZINC000586966145 KG Annotated Anodyne O=C(c1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586967131 KG Annotated Anodyne Cc1ccc(-n2cnnc2SCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1Cl ZINC000586967905 KG Annotated Anodyne Cc1ccc(-n2cnnc2SCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1Cl ZINC000586968053 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4cccnc4SCC(=O)O)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000586968447 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CSc4cccc[n+]4[O-])[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586968826 KG Annotated Anodyne C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C[C@@H](C)O1 ZINC000586969217 KG Annotated Anodyne C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C[C@H](C)O1 ZINC000586969220 KG Annotated Anodyne C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C[C@@H](C)O1 ZINC000586969221 KG Annotated Anodyne C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C[C@@H](C)O1 ZINC000586969886 KG Annotated Anodyne C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C[C@@H](C)O1 ZINC000586969888 KG Annotated Anodyne C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C[C@H](C)O1 ZINC000586969889 KG Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c12 ZINC000586977283 KG Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2c1 ZINC000586977367 KG Annotated Anodyne N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586977861 KG Annotated Anodyne O=C(c1ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586985233 KG Annotated Anodyne O=C(c1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586985239 KG Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](Cc3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)[C@@]2(C)[C@@]12CO2 ZINC000586991058 KG Annotated Anodyne O=C(O)Cc1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O ZINC000586994261 KG Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc(N)c(N)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586994953 KG Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(C(N)=O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586994965 KG Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cccc(C(N)=O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995093 KG Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccnc(O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586995529 KG Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586996683 KG Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3c(O)nc(S)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997094 KG Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc(N)ncc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997460 KG Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586997498 KG Annotated Anodyne COC(=O)c1ccc2nc([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2n1 ZINC000586998417 KG Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3c(N)ccnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998420 KG Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ncc[nH]c-3n2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998468 KG Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998660 KG Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccnc(N)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998877 KG Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586998990 KG Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cncnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586999064 KG Annotated Anodyne COC(=O)c1ccnc2[nH]c([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)nc12 ZINC000586999196 KG Annotated Anodyne COC(=O)c1cc2nc([C@H]3O[C@@H](Oc4cc5ccc(Br)cc5cc4C(=O)Nc4ccccc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cn1 ZINC000586999236 KG Annotated Anodyne COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cnncc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000586999379 KG Annotated Anodyne N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586999786 KG Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1 ZINC000587001274 KG Annotated Anodyne O=C(c1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587001644 KG Annotated Anodyne O=C(c1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587001651 KG Annotated Anodyne O=S(=O)(c1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1)N1CCOCC1 ZINC000587003001 KG Annotated Anodyne O=S(=O)(c1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1)N1CCOCC1 ZINC000587003005 KG Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1 ZINC000587003845 KG Annotated Anodyne O=C(Nc1ccccc1)Nc1nc(Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cs1 ZINC000587019169 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cnc([C@H](C)O)s4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587021737 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cnc([C@@H](C)O)s4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587021742 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(Cc4nnc(NC(=O)OC(C)(C)C)s4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587023782 KG Annotated Anodyne O=C(c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587025269 KG Annotated Anodyne O=C(c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587025271 KG Annotated Anodyne O=C(c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587025272 KG Annotated Anodyne O=C(c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587025273 KG Annotated Anodyne Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)N2 ZINC000587031430 KG Annotated Anodyne Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)N2 ZINC000587031435 KG Annotated Anodyne Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)N2 ZINC000587031437 KG Annotated Anodyne Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)N2 ZINC000587031441 KG Annotated Anodyne CC(C)(C)OC(=O)N1CCc2scc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c2C1 ZINC000587032697 KG Annotated Anodyne CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)ccc2s1 ZINC000587034179 KG Annotated Anodyne CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)ccc2s1 ZINC000587034426 KG Annotated Anodyne C=CCN1C(=O)S[C@@H](Cc2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)C1=O ZINC000587038231 KG Annotated Mild C=CCN1C(=O)S[C@H](Cc2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)C1=O ZINC000587038241 KG Annotated Mild C=CCN1C(=O)S[C@@H](Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)C1=O ZINC000587039144 KG Annotated Mild C=CCN1C(=O)S[C@H](Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)C1=O ZINC000587039148 KG Annotated Mild N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(Cl)cnc(Cl)c2[nH]1 ZINC000587039150 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(Br)cnc(Br)c2[nH]1 ZINC000587039292 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(Br)cc2[nH]1 ZINC000587039334 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 ZINC000587039422 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cccc(Br)c2[nH]1 ZINC000587039823 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 ZINC000587039825 KG Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1 ZINC000587039865 KG Annotated Anodyne N#Cc1cc(Cl)c2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1 ZINC000587039870 KG Annotated Mild N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Cl)c(Cl)nc2[nH]1 ZINC000587039911 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(OC(F)(F)F)cc2[nH]1 ZINC000587039976 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 ZINC000587039983 KG Annotated Bother N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(F)c(Br)c2[nH]1 ZINC000587039987 KG Annotated Anodyne Cc1nc2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2cc1Br ZINC000587040408 KG Annotated Anodyne Cc1c(Br)cnc2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc12 ZINC000587040422 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 ZINC000587040423 KG Annotated Bother N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Cl)nc(Cl)c2[nH]1 ZINC000587040469 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(Cc4csc5nccn45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587040493 KG Annotated Anodyne COc1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1Cl ZINC000587040765 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Br)cc(F)c2[nH]1 ZINC000587040776 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cccc(OC(F)(F)F)c2[nH]1 ZINC000587040780 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(Br)c(O)c2[nH]1 ZINC000587040875 KG Annotated Anodyne N#Cc1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1C(F)(F)F ZINC000587041099 KG Annotated Mild N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(Br)cnc(Cl)c2[nH]1 ZINC000587041111 KG Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1 ZINC000587041204 KG Annotated Anodyne N#Cc1cc(Br)c2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1 ZINC000587041255 KG Annotated Mild N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(Cl)c(Cl)cnc2[nH]1 ZINC000587041283 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(Cl)c(Br)cnc2[nH]1 ZINC000587041405 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 ZINC000587041466 KG Annotated Bother N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587044987 KG Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2c3cccnc3c3ncccc3c2[nH]1 ZINC000587045010 KG Annotated Bother N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(Br)c(F)c2[nH]1 ZINC000587045068 KG Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(C(F)(F)F)cc2[nH]1 ZINC000587045072 KG Annotated Anodyne Cc1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1Cl ZINC000587045084 KG Annotated Anodyne Cc1ccc2c(ccc3nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c32)n1 ZINC000587045085 KG Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)c(Cl)cc2[nH]1 ZINC000587045091 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(I)cc2[nH]1 ZINC000587045106 KG Annotated Anodyne CC(C)(C)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587045112 KG Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 ZINC000587045181 KG Annotated Anodyne Cc1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1Br ZINC000587045394 KG Annotated Anodyne Nc1ccc(Oc2ccc3nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c3c2)cc1 ZINC000587045398 KG Annotated Clean Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc1-2 ZINC000587045400 KG Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc3ccccc3cc2[nH]1 ZINC000587045403 KG Annotated Anodyne Cc1cc(Cl)cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587045441 KG Annotated Anodyne CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)[nH]c4c3)cc2)CC1 ZINC000587045450 KG Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1 ZINC000587045473 KG Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)c(F)c(F)c2[nH]1 ZINC000587045474 KG Annotated Anodyne CC(C)Oc1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587045568 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O ZINC000587045571 KG Annotated Clean O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 ZINC000587045728 KG Annotated Anodyne Cc1c(Br)cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1C ZINC000587045735 KG Annotated Anodyne CC(C)(C)c1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2n1 ZINC000587045750 KG Annotated Anodyne CC(C)(C)c1cccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587045759 KG Annotated Anodyne Cc1cc(Br)cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587045767 KG Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc3nc4ccccc4nc3cc2[nH]1 ZINC000587045769 KG Annotated Bother O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)cc(Cl)c2[nH]1 ZINC000587045794 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587045798 KG Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)cc(Br)c2[nH]1 ZINC000587045807 KG Annotated Anodyne Cc1c(Br)ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587045813 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(Br)c(F)cc2[nH]1 ZINC000587045831 KG Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)cc(Cl)c2[nH]1 ZINC000587045836 KG Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587046048 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cccc(I)c2[nH]1 ZINC000587046059 KG Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cccc(C(F)(F)F)c2[nH]1 ZINC000587046069 KG Annotated Anodyne Cc1cc(Br)c2[nH]c(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1 ZINC000587046089 KG Annotated Anodyne Nc1ccc(-c2ccc3nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c3c2)cc1N ZINC000587046093 KG Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc(F)cc(Br)c2[nH]1 ZINC000587046119 KG Annotated Anodyne Cc1c(Cl)ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587046133 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c3c2)cc1 ZINC000587046197 KG Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 ZINC000587046213 KG Annotated Anodyne CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)[nH]c4c3)cc2)CC1 ZINC000587046215 KG Annotated Anodyne CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 ZINC000587048786 KG Annotated Anodyne CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 ZINC000587048787 KG Annotated Anodyne CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 ZINC000587050169 KG Annotated Anodyne CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587054859 KG Annotated Bother CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587054861 KG Annotated Bother CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587055324 KG Annotated Bother CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587055325 KG Annotated Bother COCCN1C(=O)CC[C@H](c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)[C@H]1c1ccccc1Cl ZINC000587062138 KG Annotated Anodyne COCCN1C(=O)CC[C@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@H]1c1ccccc1Cl ZINC000587063571 KG Annotated Anodyne CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)CC1 ZINC000587091037 KG Annotated Anodyne CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)CC1 ZINC000587092030 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587092174 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587092179 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc([N+](=O)[O-])n(CC(F)(F)F)n4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587092818 KG Annotated Bother CN(C)S(=O)(=O)c1cccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 ZINC000587108127 KG Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 ZINC000587108128 KG Annotated Anodyne O=C(CSCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)Nc1ccc(C(F)(F)F)cc1 ZINC000587114760 KG Annotated Anodyne O=C(c1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587117229 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587125462 KG Annotated Clean CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(C(C)(C)C)nc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587125942 KG Annotated Anodyne CSc1ccc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1 ZINC000587127099 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(C(C)(C)C)nc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127136 KG Annotated Anodyne CSc1ccc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1 ZINC000587127260 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(Br)c(O)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127703 KG Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nc2c1 ZINC000587127705 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(I)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127707 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(Cl)cnc(Cl)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127717 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)cnc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127725 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Cl)c(Cl)nc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127727 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127732 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Cl)cc(F)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127735 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(F)c(F)c(F)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127737 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(C)c(Br)cnc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127738 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(C)ccc(C)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127743 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(F)c(F)c(F)c(F)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127746 KG Annotated Mild CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Cl)cc(F)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127790 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)ncc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127814 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(C)c(C)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127818 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(Cl)c(Cl)cnc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128002 KG Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nc2c1 ZINC000587128003 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C)c(C)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128018 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(I)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128044 KG Annotated Anodyne COc1cc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2cc1C ZINC000587128057 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cccc(I)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128076 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C#N)cc(Cl)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128101 KG Annotated Mild CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128109 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(OC(C)C)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128124 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C)c(F)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128139 KG Annotated Anodyne CCc1ccc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1 ZINC000587128157 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cccc(Cl)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128179 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2c(Cl)c(Cl)cnc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128185 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(C)cnc(Cl)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128235 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C)c(C)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128254 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128287 KG Annotated Bother CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128505 KG Annotated Anodyne COc1cc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2cc1Cl ZINC000587128527 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(OC(C)C)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128531 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C#N)cc(Br)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128563 KG Annotated Mild CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128602 KG Annotated Bother CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C)c(F)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128605 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(C)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128629 KG Annotated Anodyne C=CCc1cccc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c12 ZINC000587128637 KG Annotated Mild CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128661 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cccc(Br)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128667 KG Annotated Anodyne COc1cc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2cc1C ZINC000587128670 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(C)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128675 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(Cl)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128676 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C)cc(C)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128677 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Cl)nc(Cl)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128686 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2c(C)cnc(Cl)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128687 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cccc(C)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128695 KG Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(N6CCN(C)CC6)cc5[nH]4)nc3n2)cn1 ZINC000587129017 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C#N)cc(Br)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129049 KG Annotated Mild CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(Br)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129069 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129084 KG Annotated Bother CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129086 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Cl)c(F)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129108 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C#N)cc(Cl)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129127 KG Annotated Mild CCc1ccc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2c1 ZINC000587129138 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129175 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(Br)c(C)nc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129191 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129205 KG Annotated Bother CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129208 KG Annotated Bother CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(F)c(C)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129214 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cnc5ncnn5c4C(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587129332 KG Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nc2c1 ZINC000587129590 KG Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(S(=O)(=O)CC)cc5[nH]4)nc3n2)cn1 ZINC000587129592 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)ncc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129593 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)cnc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129605 KG Annotated Anodyne COc1cc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2cc1Cl ZINC000587129614 KG Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nc2c1 ZINC000587129618 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Cl)c(F)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129620 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(Br)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129640 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(Br)c(O)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129645 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(Br)c(C)nc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129655 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(C)cc(F)c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129674 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129677 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129699 KG Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587129722 KG Annotated Bother CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(C6=C(C)CC(=O)NN6)cc5[nH]4)nc3n2)cn1 ZINC000587130371 KG Annotated Anodyne CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(CN6CCOCC6)cc5[nH]4)nc3n2)cn1 ZINC000587131368 KG Annotated Anodyne O=S(=O)(NCc1nc2c(I)cnc(Cl)c2[nH]1)c1ccc(F)c(F)c1F ZINC000587134057 KG Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)nc1-2 ZINC000587134638 KG Annotated Anodyne O=S(=O)(NCc1nc2c(Br)cnc(Br)c2[nH]1)c1ccc(F)c(F)c1F ZINC000587134704 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CNS(=O)(=O)c4ccc(F)c(F)c4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587135537 KG Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2c1 ZINC000587135650 KG Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(Br)cnc3[nH]2)c1F)N1CCOCC1 ZINC000587136053 KG Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3c(Br)ccnc3[nH]2)c1F)N1CCOCC1 ZINC000587136375 KG Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cncc(Br)c3[nH]2)c1F)N1CCOCC1 ZINC000587136906 KG Annotated Anodyne N#Cc1nc(Cl)cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 ZINC000587137130 KG Annotated Mild O=S(=O)(c1cc(Br)cc(-c2nc3ccc(Br)nc3[nH]2)c1F)N1CCOCC1 ZINC000587137223 KG Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(Br)ncc3[nH]2)c1F)N1CCOCC1 ZINC000587137374 KG Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3ccnc(Br)c3[nH]2)c1F)N1CCOCC1 ZINC000587137402 KG Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1F)N1CCOCC1 ZINC000587138977 KG Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(I)cnc3[nH]2)c1F)N1CCOCC1 ZINC000587139005 KG Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1 ZINC000587139033 KG Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1F)N1CCOCC1 ZINC000587139044 KG Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1F)N1CCOCC1 ZINC000587139352 KG Annotated Anodyne CN(C)CCOc1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1 ZINC000587139417 KG Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1F)N1CCOCC1 ZINC000587139438 KG Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1 ZINC000587139666 KG Annotated Anodyne O=C1CCc2cc3nc(-c4cc(Br)cc(S(=O)(=O)N5CCOCC5)c4F)[nH]c3cc2N1 ZINC000587139848 KG Annotated Anodyne COc1cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2cc1OC ZINC000587139886 KG Annotated Anodyne O=[N+]([O-])c1cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2cc1F ZINC000587139942 KG Annotated Bother CCOC(=O)Cc1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1 ZINC000587139957 KG Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3c(F)cnc(Br)c3[nH]2)c1F)N1CCOCC1 ZINC000587139988 KG Annotated Anodyne CCOC(=O)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1 ZINC000587140265 KG Annotated Anodyne O=S(=O)(c1cc(Br)cc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1F)N1CCOCC1 ZINC000587140300 KG Annotated Anodyne COc1cc(OC)c2[nH]c(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc2c1 ZINC000587140302 KG Annotated Anodyne CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587140654 KG Annotated Anodyne CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587140655 KG Annotated Anodyne CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587141364 KG Annotated Anodyne CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587141365 KG Annotated Anodyne O=C(c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587141466 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(Cc4cc(N)ccc4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587142222 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)c4ccc(F)cc4F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587149471 KG Annotated Anodyne O=C(c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587156946 KG Annotated Anodyne O=S(=O)(c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1)N1CCOCC1 ZINC000587157964 KG Annotated Anodyne O=C(c1ccc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587165942 KG Annotated Anodyne CN(Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)S(=O)(=O)c1ccc(F)cc1 ZINC000587170068 KG Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c2c1 ZINC000587170366 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CN(C)S(=O)(=O)c4ccc(F)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587170851 KG Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]2)cn3C2CC2)C1 ZINC000587172609 KG Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]2)cn3C2CC2)C1 ZINC000587172618 KG Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(S(=O)(=O)N(C)C)cc4[nH]2)cn3C2CC2)CC1 ZINC000587172675 KG Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5c(cc4[nH]2)OCC(=O)N5)cn3C2CC2)CC1 ZINC000587173033 KG Annotated Anodyne CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]2)cn3C2CC2)CC1 ZINC000587173092 KG Annotated Anodyne N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]2)cn3C2CC2)C1 ZINC000587173144 KG Annotated Anodyne N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]2)cn3C2CC2)C1 ZINC000587173145 KG Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(S(=O)(=O)N(C)C)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587175889 KG Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cncc([N+](=O)[O-])c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176256 KG Annotated Bother C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5c(S)nc(S)nc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176449 KG Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc([N+](=O)[O-])cnc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176450 KG Annotated Bother C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176531 KG Annotated Anodyne COC(=O)c1cc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2cn1 ZINC000587176563 KG Annotated Anodyne COc1ncc(F)cc1-c1nc2cc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc2[nH]1 ZINC000587176657 KG Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cccc(S(=O)(=O)N(C)C)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176737 KG Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc6c(cc5[nH]4)OCC(=O)N6)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587176889 KG Annotated Anodyne COC(=O)c1ccnc2[nH]c(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)nc12 ZINC000587177025 KG Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc(CCO)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177058 KG Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cnc(Cl)[nH]c-5n4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177066 KG Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5nc(Br)c[nH]c-5n4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177298 KG Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5c(Cl)ncnc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177465 KG Annotated Anodyne COC(=O)c1ccc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2n1 ZINC000587177483 KG Annotated Anodyne C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5nc(Cl)c[nH]c-5n4)cn(C4CC4)c3c2F)C[C@@H](C)N1 ZINC000587177489 KG Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(I)c(N)cc3OC)[nH]c2c1 ZINC000587178551 KG Annotated Anodyne Ic1ccc(I)c(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c1 ZINC000587178781 KG Annotated Anodyne Ic1ccc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1I ZINC000587178782 KG Annotated Anodyne NS(=O)(=O)c1cccc2nc(-c3cc(I)ccc3I)[nH]c12 ZINC000587178883 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(O)cc2[nH]1 ZINC000587178972 KG Annotated Anodyne CN1CCN(c2ccc3nc([C@H](N)Cc4cc(I)c(O)c(I)c4)[nH]c3c2)CC1 ZINC000587178985 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cccc(C(=O)O)c2[nH]1 ZINC000587178990 KG Annotated Anodyne Cc1cncc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c12 ZINC000587179002 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(C(=O)O)cc2[nH]1 ZINC000587179013 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc([N+](=O)[O-])cnc2[nH]1 ZINC000587179141 KG Annotated Bother NS(=O)(=O)c1cccc2nc(-c3ccc(I)c(I)c3)[nH]c12 ZINC000587179182 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cccnc2[nH]1 ZINC000587179350 KG Annotated Anodyne O=S(=O)(c1ccc2nc(-c3cc(I)ccc3I)[nH]c2c1)N1CCOCC1 ZINC000587179559 KG Annotated Anodyne Cn1nc(-c2nc3c(Br)cnc(Br)c3[nH]2)c(I)c1C(=O)O ZINC000587179649 KG Annotated Anodyne COc1nccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c12 ZINC000587179695 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cncc([N+](=O)[O-])c2[nH]1 ZINC000587179779 KG Annotated Bother Cn1nc(C(=O)O)c(I)c1-c1nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2[nH]1 ZINC000587179784 KG Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(-c3nn(C)c(C(=O)O)c3I)nc2c1 ZINC000587179955 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2nc(Cl)c[nH]c-2n1 ZINC000587180012 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cnc(Cl)[nH]c-2n1 ZINC000587180059 KG Annotated Anodyne CCOC(=O)c1cc(Br)c2nc(-c3c(I)c(C(=O)O)nn3C)[nH]c2c1 ZINC000587180114 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cnccc2[nH]1 ZINC000587180277 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2nc(Br)c[nH]c-2n1 ZINC000587180282 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 ZINC000587180297 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc3c(cc2[nH]1)OCO3 ZINC000587180299 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(CO)cc2[nH]1 ZINC000587180321 KG Annotated Anodyne Cn1nc(-c2nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]2)c(I)c1C(=O)O ZINC000587180421 KG Annotated Anodyne Cn1nc(C(=O)O)c(I)c1-c1nc2c(Br)ncc(Br)c2[nH]1 ZINC000587180752 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(F)cnc2[nH]1 ZINC000587180815 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc3c(cc2[nH]1)OCCO3 ZINC000587180827 KG Annotated Anodyne N[C@@H](N=O)c1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1 ZINC000587180870 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc([C@H](N)N=O)cc2[nH]1 ZINC000587180877 KG Annotated Anodyne Cc1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2n1 ZINC000587180887 KG Annotated Anodyne CN(C)C(=O)c1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2c1 ZINC000587180903 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2c(S)nc(S)nc2[nH]1 ZINC000587180992 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2c(Cl)ncnc2[nH]1 ZINC000587181145 KG Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(-c4nn(C)c(C(=O)O)c4I)[nH]c3c2)cc1 ZINC000587181235 KG Annotated Anodyne N#Cc1cc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2cc1C#N ZINC000587181285 KG Annotated Mild Cc1nccc2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc12 ZINC000587181287 KG Annotated Anodyne COc1ccc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2n1 ZINC000587181309 KG Annotated Anodyne Cc1cnc2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc2c1 ZINC000587181327 KG Annotated Anodyne COc1cc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2cn1 ZINC000587181333 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(CCO)cc2[nH]1 ZINC000587181335 KG Annotated Anodyne CC1=C(c2ccc3nc([C@H](N)Cc4cc(I)c(O)c(I)c4)[nH]c3c2)NNC(=O)C1 ZINC000587181362 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cccc(O)c2[nH]1 ZINC000587181364 KG Annotated Anodyne COc1cncc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c12 ZINC000587181366 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc3nc(O)[nH]c3cc2[nH]1 ZINC000587181367 KG Annotated Anodyne Cc1ccnc2[nH]c([C@H](N)Cc3cc(I)c(O)c(I)c3)nc12 ZINC000587181380 KG Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2c1 ZINC000587181411 KG Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cnc(C(F)(F)F)[nH]c-2n1 ZINC000587181470 KG Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2c1 ZINC000587181630 KG Annotated Anodyne CSc1sc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587182241 KG Annotated Anodyne CSc1sc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587182337 KG Annotated Mild O=C(c1ccc2nc(-c3cc(I)ccc3Cl)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587182676 KG Annotated Anodyne CSc1sc(-c2nc3ccc(C(=O)NN)cc3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587182764 KG Annotated Reactive CSc1sc(-c2nc3c(O)nc(O)nc3[nH]2)c(I)c1S(=O)(=O)C(C)C ZINC000587183172 KG Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(-c3nc(O)nc(O)c3I)nc12 ZINC000587183260 KG Annotated Anodyne O=C(c1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587184006 KG Annotated Anodyne O=C(c1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587184007 KG Annotated Anodyne CCOC(=O)c1cc(Br)c2nc(-c3nn(CC(=O)O)cc3I)[nH]c2c1 ZINC000587184289 KG Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(Cn3cc(I)c(C(=O)O)n3)nc2c1 ZINC000587184899 KG Annotated Anodyne O=C(O)c1nn(Cc2nc3c(Br)cnc(Br)c3[nH]2)cc1I ZINC000587184928 KG Annotated Anodyne O=C(O)Cn1cc(I)c(-c2nc3c(Br)ncc(Br)c3[nH]2)n1 ZINC000587185702 KG Annotated Anodyne CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4c(O)nc(N)nc4[nH]3)c2o1 ZINC000587185988 KG Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(-c3nn(CC(=O)O)cc3I)[nH]c12 ZINC000587186391 KG Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(Cn3cc(I)c(C(=O)O)n3)nc1-2 ZINC000587186405 KG Annotated Anodyne O=C(O)CN(Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587194975 KG Annotated Clean O=C(O)CN(Cc1nc2c(F)cnc(Cl)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195153 KG Annotated Clean COc1cc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2cc1Cl ZINC000587195308 KG Annotated Clean O=C(O)CN(Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195321 KG Annotated Clean COC(=O)c1cc(Br)c2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc2c1 ZINC000587195323 KG Annotated Clean O=C(O)CN(Cc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195527 KG Annotated Clean COc1cc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2cc1C ZINC000587195572 KG Annotated Clean Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(N(C)C)cn4)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000587195588 KG Annotated Anodyne O=C(O)CN(Cc1nc2ccc(I)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195668 KG Annotated Clean O=C(O)CN(Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195671 KG Annotated Clean O=C(O)CN(Cc1nc2cnc3ccccc3c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195707 KG Annotated Clean Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4cccnc4N(C)C)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000587195859 KG Annotated Anodyne O=C(O)CN(Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195883 KG Annotated Clean Cc1c(Br)cnc2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc12 ZINC000587195988 KG Annotated Clean N#Cc1cc(Br)c2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc2c1 ZINC000587195997 KG Annotated Mild O=C(O)CN(Cc1nc2ccc(Br)c(O)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196044 KG Annotated Clean O=C(O)CN(Cc1nc2cc(C(F)(F)F)cnc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196054 KG Annotated Clean O=C(O)CN(Cc1nc2cc(F)c(F)c(F)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196079 KG Annotated Clean Cc1cc2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc2cc1[N+](=O)[O-] ZINC000587196081 KG Annotated Clean O=C(O)CN(Cc1nc2ccc3ncccc3c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196229 KG Annotated Clean CCOC(=O)c1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1 ZINC000587196240 KG Annotated Clean O=C(O)CN(Cc1nc2c(F)c(F)c(F)c(F)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196264 KG Annotated Clean O=C(O)CN(Cc1nc2c(I)cnc(Cl)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196276 KG Annotated Clean O=C(O)CN(Cc1nc2c(F)cnc(Br)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196292 KG Annotated Clean O=C(O)CN(Cc1nc2cc(C(F)(F)F)ncc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196413 KG Annotated Clean O=C(O)CN(Cc1nc2cccc(I)c2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196415 KG Annotated Clean Cc1nc2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc2cc1Br ZINC000587196601 KG Annotated Clean N#Cc1cc(Cl)c2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc2c1 ZINC000587196676 KG Annotated Mild COC(=O)c1cc(Cl)c2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc2c1 ZINC000587196726 KG Annotated Clean O=C(O)CN(Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196737 KG Annotated Clean Cc1c(NS(=O)(=O)c2ccc3nc(CN(CC(=O)O)Cc4cc5c(c(O)c4O)C(=O)c4ccccc4C5=O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587196780 KG Annotated Clean Cc1cnc(Cl)c2[nH]c(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc12 ZINC000587196885 KG Annotated Clean CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202298 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202300 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202301 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202302 KG Annotated Anodyne CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000587202329 KG Annotated Anodyne CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 ZINC000587202330 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc([C@H](N)N=O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202589 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc([C@@H](N)N=O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202590 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc([C@H](N)N=O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202591 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc([C@@H](N)N=O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202592 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202833 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202835 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202836 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202839 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2nc(Br)c[nH]c-2n1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202983 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2nc(Br)c[nH]c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202984 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2nc(Br)c[nH]c-2n1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202985 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2nc(Br)c[nH]c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202986 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3nc(O)[nH]c3cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203191 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3nc(O)[nH]c3cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203192 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3nc(O)[nH]c3cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203193 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3nc(O)[nH]c3cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203194 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(C(=O)OC)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203285 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(C(=O)OC)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203286 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(C(=O)OC)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203287 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(C(=O)OC)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203288 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCO3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203291 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCO3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203293 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCO3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203294 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCO3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203295 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203308 KG Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203313 KG Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203315 KG Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203317 KG Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C)nccc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203603 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C)nccc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203604 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C)nccc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203605 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C)nccc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203606 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(CN3CCOCC3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203613 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(CN3CCOCC3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203614 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(CN3CCOCC3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203615 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(CN3CCOCC3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203616 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(CCO)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203681 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(CCO)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203683 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(CCO)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203685 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(CCO)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203687 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203689 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203691 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203694 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203695 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=O)N(C)C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203696 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=O)N(C)C)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203700 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=O)N(C)C)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203703 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=O)N(C)C)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203705 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)NC(=O)CC3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203858 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)NC(=O)CC3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203862 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)NC(=O)CC3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203864 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)NC(=O)CC3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203865 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=O)OC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204145 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=O)OC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204147 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=O)OC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204149 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=O)OC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204150 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(F)cc(C(=O)O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204152 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(F)cc(C(=O)O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204158 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(F)cc(C(=O)O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204159 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(F)cc(C(=O)O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204160 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3cn[nH]c3cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204752 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3cn[nH]c3cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204753 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3cn[nH]c3cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204754 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3cn[nH]c3cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204755 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cnc(C(F)(F)F)[nH]c-2n1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204784 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cnc(C(F)(F)F)[nH]c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204785 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cnc(C(F)(F)F)[nH]c-2n1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204786 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cnc(C(F)(F)F)[nH]c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204787 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C#N)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204800 KG Annotated Mild CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C#N)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204801 KG Annotated Mild CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C#N)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204802 KG Annotated Mild CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C#N)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204803 KG Annotated Mild CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(N3CCN(C)CC3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204981 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(N3CCN(C)CC3)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204982 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(N3CCN(C)CC3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204983 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(N3CCN(C)CC3)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204984 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=O)OC)c(OC)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204985 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=O)OC)c(OC)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204986 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=O)OC)c(OC)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204987 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=O)OC)c(OC)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204988 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(CO)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204993 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(CO)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204994 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(CO)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204995 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(CO)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204996 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C#N)c(C#N)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205088 KG Annotated Mild CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C#N)c(C#N)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205093 KG Annotated Mild CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C#N)c(C#N)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205094 KG Annotated Mild CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C#N)c(C#N)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205095 KG Annotated Mild CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205104 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)CC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205108 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)CC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205109 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(S(=O)(=O)CC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205110 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(S(=O)(=O)CC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205111 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205218 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205219 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205220 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc([N+](=O)[O-])cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205227 KG Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc([N+](=O)[O-])cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205228 KG Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc([N+](=O)[O-])cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205229 KG Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc([N+](=O)[O-])cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205230 KG Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C)ccnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205247 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C)ccnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205248 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(C)ccnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205249 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(C)ccnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205250 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C(=O)O)c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205255 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C(=O)O)c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205256 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C(=O)O)c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205257 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(C(=O)O)c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205258 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(F)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205277 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(F)cnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205278 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(F)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205279 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(F)cnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205280 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cncc(C)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205295 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cncc(C)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205296 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cncc(C)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205297 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cncc(C)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205298 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(C#N)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205389 KG Annotated Mild CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(C#N)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205390 KG Annotated Mild CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(C#N)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205391 KG Annotated Mild CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(C#N)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205392 KG Annotated Mild CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(C(=O)O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205535 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(C(=O)O)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205545 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc(C(=O)O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205546 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc(C(=O)O)c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205547 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(Cl)ncnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205769 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(Cl)ncnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205771 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(Cl)ncnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205772 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(Cl)ncnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205773 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206046 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206049 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206053 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206056 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(OC)c(C(=O)OC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206619 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(OC)c(C(=O)OC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206621 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(OC)c(C(=O)OC)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206622 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(OC)c(C(=O)OC)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206623 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCCO3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206650 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCCO3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206652 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCCO3)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206653 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3c(cc2[nH]1)OCCO3)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206654 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc([N+](=O)[O-])c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206939 KG Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc([N+](=O)[O-])c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206943 KG Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2cccc([N+](=O)[O-])c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206948 KG Annotated Bother CC[C@H](C)[C@H](NC(=O)CCc1nc2cccc([N+](=O)[O-])c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206950 KG Annotated Bother CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=O)O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587207031 KG Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccc(C(=O)O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587207034 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=O)O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587207037 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(C(=O)O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587207039 KG Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(c3cc4c5c(cccc5n3)CC4)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587210438 KG Annotated Clean CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587218820 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587218821 KG Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 ZINC000587219952 KG Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 ZINC000587219953 KG Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 ZINC000587219954 KG Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 ZINC000587219955 KG Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 ZINC000587219993 KG Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 ZINC000587220005 KG Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 ZINC000587220008 KG Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 ZINC000587220010 KG Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1)C(=O)O ZINC000587220606 KG Annotated Reactive N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1)C(=O)O ZINC000587220607 KG Annotated Reactive N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1)C(=O)O ZINC000587220608 KG Annotated Reactive N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1)C(=O)O ZINC000587220609 KG Annotated Reactive Cc1c(NS(=O)(=O)c2ccc3nc(CNC(=O)[C@H](C)Oc4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587224283 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CNC(=O)[C@@H](C)Oc4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587224298 KG Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CNC(=O)CNC(=O)OCc3ccccc3)nc1-2 ZINC000587227724 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCNC(=O)Cc4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587228665 KG Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCNC(=O)Cc3ccccc3)nc1-2 ZINC000587229005 KG Annotated Anodyne COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587229646 KG Annotated Anodyne COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587229648 KG Annotated Anodyne COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587229650 KG Annotated Anodyne COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587229652 KG Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[nH]2)c1 ZINC000587230092 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(F)c(F)cc2[nH]1 ZINC000587230175 KG Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc2c1 ZINC000587230179 KG Annotated Anodyne C=CCc1cccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c12 ZINC000587230190 KG Annotated Mild CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(F)(F)F)ncc2[nH]1 ZINC000587230237 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)nc(Cl)c2[nH]1 ZINC000587230252 KG Annotated Anodyne CCc1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1 ZINC000587230266 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(-n3cccn3)c(F)cc2[nH]1 ZINC000587230273 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(F)cc(F)c2[nH]1 ZINC000587230307 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(Br)c(O)c2[nH]1 ZINC000587230376 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587230594 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(Cl)cnc(Cl)c2[nH]1 ZINC000587230605 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cccc(I)c2[nH]1 ZINC000587230608 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc3ncccc3c2[nH]1 ZINC000587230700 KG Annotated Anodyne Cc1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1 ZINC000587230720 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cccc(Cl)c2[nH]1 ZINC000587230751 KG Annotated Anodyne Cc1cccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c12 ZINC000587230760 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)cc(C(=O)O)c2[nH]1 ZINC000587230919 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(Cl)cc2[nH]1 ZINC000587231032 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 ZINC000587231104 KG Annotated Anodyne COc1cc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2cc1Cl ZINC000587231120 KG Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1 ZINC000587231148 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 ZINC000587231202 KG Annotated Bother CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 ZINC000587231254 KG Annotated Bother CSc1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1 ZINC000587231269 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(I)cc2[nH]1 ZINC000587231272 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(C(C)(C)C)nc2[nH]1 ZINC000587231285 KG Annotated Anodyne Cc1cc(F)c2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc2c1 ZINC000587231289 KG Annotated Anodyne Cc1cc(C)c2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc2c1 ZINC000587231296 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(C#N)cc(Cl)c2[nH]1 ZINC000587231352 KG Annotated Mild Cc1c(Br)cnc2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc12 ZINC000587231371 KG Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(CCC(=O)Nc3cccc(C(=O)NCCOC)c3)nc2c1 ZINC000587231464 KG Annotated Anodyne Cc1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2c1C ZINC000587231563 KG Annotated Anodyne COC(=O)c1cc(Cl)c2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc2c1 ZINC000587231642 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(F)cnc(Br)c2[nH]1 ZINC000587231659 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(I)cnc(Cl)c2[nH]1 ZINC000587231668 KG Annotated Anodyne Cc1nc2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc2cc1Br ZINC000587231688 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(F)c(F)c2[nH]1 ZINC000587231696 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(F)c(F)c(F)c(F)c2[nH]1 ZINC000587231819 KG Annotated Anodyne Cc1ccc(C)c2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc12 ZINC000587231845 KG Annotated Anodyne Cc1c(F)ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c12 ZINC000587231879 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(Cl)c(Cl)cnc2[nH]1 ZINC000587231892 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 ZINC000587231894 KG Annotated Bother CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(F)c(F)c(F)c2[nH]1 ZINC000587231900 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(Cl)c(Cl)nc2[nH]1 ZINC000587231909 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cnc3ccccc3c2[nH]1 ZINC000587231928 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(F)(F)F)cnc2[nH]1 ZINC000587231939 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 ZINC000587231960 KG Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(C#N)cc(Br)c2[nH]1 ZINC000587231985 KG Annotated Mild O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587231995 KG Annotated Anodyne Cc1cnc(Cl)c2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc12 ZINC000587232024 KG Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(C(=O)OC)cc(Br)c3[nH]2)c1 ZINC000587232064 KG Annotated Anodyne CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(C2CC2)n1 ZINC000587232191 KG Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)c1 ZINC000587232264 KG Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(I)cnc(Cl)c3[nH]2)c1 ZINC000587232296 KG Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(Br)cnc(Br)c3[nH]2)c1 ZINC000587232303 KG Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c1 ZINC000587232556 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C ZINC000587239596 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C ZINC000587239602 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C ZINC000587239603 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C ZINC000587239604 KG Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(COCCN)[nH]c3cc21 ZINC000587245470 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cccc(N)c4C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587249637 KG Annotated Anodyne Nc1cc(C(=O)O)ccc1Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587250404 KG Annotated Anodyne Nc1cc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)ccc1CC(=O)O ZINC000587250710 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(Cc4ccc(C(=O)O)cc4N)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587250980 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4c(N)cccc4C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587251130 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc(N)cc(C(=O)O)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587251868 KG Annotated Anodyne CC(C)(C)OC(=O)[C@H](N)CCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587256593 KG Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2c(O)nc(N)nc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257227 KG Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2c(O)nc(N)nc2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257302 KG Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2c(O)nc(N)nc2[nH]1)C(=O)O ZINC000587257612 KG Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2c(O)nc(N)nc2[nH]1 ZINC000587257641 KG Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2c[nH]c(=N)[nH]c-2n1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257663 KG Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2c(O)nc(O)nc2[nH]1)C(=O)O ZINC000587257710 KG Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2c(O)nc(O)nc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000587257917 KG Annotated Anodyne CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2c[nH]c(=N)[nH]c-2n1)C(=O)O ZINC000587258193 KG Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H](N)CCCNC(N)=O)[nH]c3cc21 ZINC000587258881 KG Annotated Anodyne N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2c(O)ncnc2[nH]1 ZINC000587259075 KG Annotated Mild Nc1nccc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 ZINC000587259125 KG Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cncnc2[nH]1 ZINC000587259159 KG Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 ZINC000587259371 KG Annotated Mild NNC(=O)c1ccc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 ZINC000587259449 KG Annotated Reactive N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2c(O)nc(S)nc2[nH]1 ZINC000587259669 KG Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cnncc2[nH]1 ZINC000587260049 KG Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2cnnc(O)c2[nH]1 ZINC000587260175 KG Annotated Mild Nc1cc2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2cn1 ZINC000587260410 KG Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 ZINC000587260411 KG Annotated Mild N=c1[nH]c2nc([C@@H](N)CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc-2c(Cl)[nH]1 ZINC000587260449 KG Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587260496 KG Annotated Mild N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1nc2ncc[nH]c-2n1 ZINC000587260508 KG Annotated Mild CCCCNS(=O)(=O)c1ccc2nc(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)[nH]c2c1 ZINC000587262600 KG Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(-c4ccc(C(C=O)C=O)c([N+](=O)[O-])c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587262689 KG Annotated Mild C[C@@H]1CC(=O)[C@@H](Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)[C@H]1C[N+](=O)[O-] ZINC000587262795 KG Annotated Bother C[C@@H]1CC(=O)[C@H](Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)[C@@H]1C[N+](=O)[O-] ZINC000587262796 KG Annotated Bother C[C@@H]1CC(=O)[C@@H](Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)[C@@H]1C[N+](=O)[O-] ZINC000587262797 KG Annotated Bother C[C@@H]1CC(=O)[C@H](Cc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)[C@H]1C[N+](=O)[O-] ZINC000587262799 KG Annotated Bother C[C@@H]1CC(=O)[C@H](Cc2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)[C@@H]1C[N+](=O)[O-] ZINC000587263365 KG Annotated Bother C[C@@H]1CC(=O)[C@H](Cc2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)[C@H]1C[N+](=O)[O-] ZINC000587263368 KG Annotated Bother C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)[C@@H]1C[N+](=O)[O-] ZINC000587263369 KG Annotated Bother C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)[C@H]1C[N+](=O)[O-] ZINC000587263371 KG Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)Cc4ccc(O)c([N+](=O)[O-])c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587263552 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(Br)cnc3[nH]2)c([N+](=O)[O-])c1 ZINC000587264893 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3c(F)cnc(Br)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587264916 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc4c(cc3[nH]2)OCCCO4)c([N+](=O)[O-])c1 ZINC000587264929 KG Annotated Bother Cc1cccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587264986 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cncc(Cl)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587265048 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cccc([N+](=O)[O-])c3[nH]2)c([N+](=O)[O-])c1 ZINC000587265379 KG Annotated Bother CC(=O)c1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587265386 KG Annotated Bother CCCCNS(=O)(=O)c1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587265489 KG Annotated Bother CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H](N)Cc5ccc(O)c([N+](=O)[O-])c5)[nH]c4c3)cc2)CC1 ZINC000587265496 KG Annotated Bother COc1cc(OC)c2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2c1 ZINC000587265517 KG Annotated Bother CN(C)CCOc1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587265537 KG Annotated Bother Cc1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587265615 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(Cl)nc3[nH]2)c([N+](=O)[O-])c1 ZINC000587265627 KG Annotated Bother N#Cc1nc(Cl)cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587265814 KG Annotated Mild O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cncc(Br)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587265971 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(-n4cccn4)c(F)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266222 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266304 KG Annotated Bother COc1cccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587266354 KG Annotated Bother Cc1cnc(Cl)c2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc12 ZINC000587266365 KG Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H](N)Cc3ccc(O)c([N+](=O)[O-])c3)nc1-2 ZINC000587266375 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3c(Cl)ccnc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266384 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccnc(Br)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266619 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(F)c(F)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266636 KG Annotated Bother CCOC(=O)Cc1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587266682 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc([N+](=O)[O-])cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266726 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(F)cc(F)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266730 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(I)cnc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266736 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3c(F)cnc(Cl)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266769 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccnc(Cl)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266817 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(F)c(F)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266841 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(Cl)cnc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266947 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cccc(F)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266962 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1 ZINC000587267012 KG Annotated Bother COc1cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cc1F ZINC000587267017 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(F)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587267026 KG Annotated Bother Cc1cc2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2c(C)n1 ZINC000587267084 KG Annotated Bother COc1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587267125 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(Br)ncc3[nH]2)c([N+](=O)[O-])c1 ZINC000587267126 KG Annotated Bother CCN(CC)S(=O)(=O)c1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587267155 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3c(Br)ccnc3[nH]2)c([N+](=O)[O-])c1 ZINC000587267180 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(Br)nc3[nH]2)c([N+](=O)[O-])c1 ZINC000587267236 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000587267243 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c([N+](=O)[O-])c1 ZINC000587267263 KG Annotated Bother COc1cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cc1C ZINC000587267265 KG Annotated Bother COc1cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cc1OC ZINC000587267267 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(Cl)ncc3[nH]2)c([N+](=O)[O-])c1 ZINC000587267347 KG Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c([N+](=O)[O-])c1 ZINC000587267374 KG Annotated Bother Cc1cc2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2cc1[N+](=O)[O-] ZINC000587267377 KG Annotated Bother Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587268038 KG Annotated Bother Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587268040 KG Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(Cc4c([N+](=O)[O-])cnn4C(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587268401 KG Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CNc3ncccc3[N+](=O)[O-])nc1-2 ZINC000587268684 KG Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(CNc4ncccc4[N+](=O)[O-])[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587268702 KG Annotated Bother N[C@@H](CCc1nc2c(I)cnc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000587269474 KG Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(-c4cn(-c5cccc([N+](=O)[O-])c5)nn4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587269819 KG Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)Cc4ccc([N+](=O)[O-])cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587270045 KG Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CC[C@H](N)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc1-2 ZINC000587270548 KG Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc(COc4ccc([N+](=O)[O-])cc4C=O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587270785 KG Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(OCCC(C)C)c(Br)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271142 KG Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(OCCC(C)C)c(Br)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271143 KG Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271201 KG Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271210 KG Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271270 KG Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271273 KG Annotated Bother COc1ccccc1NS(=O)(=O)c1ccc2nc(CC[C@H](N)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1 ZINC000587271276 KG Annotated Bother O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 ZINC000587271351 KG Annotated Bother CCCCCOc1cc2nc(CC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H](C)O)[nH]c2cc1Br ZINC000587271592 KG Annotated Bother CCCCCOc1cc2nc(CC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[C@H](C)O)[nH]c2cc1Br ZINC000587271593 KG Annotated Bother O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2c(Br)ccc(Br)c2[nH]1 ZINC000587271793 KG Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271925 KG Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271928 KG Annotated Bother O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 ZINC000587272120 KG Annotated Bother CCCCCOc1cc2nc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2cc1Br ZINC000587272318 KG Annotated Bother CCCCCOc1cc2nc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@H](C)O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2cc1Br ZINC000587272319 KG Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(OCCC(C)C)c(Br)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272646 KG Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(OCCC(C)C)c(Br)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272649 KG Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](C)Cn4cc([N+](=O)[O-])cn4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587273341 KG Annotated Bother Cc1c(NS(=O)(=O)c2ccc3nc([C@H](C)Cn4cc([N+](=O)[O-])cn4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587273342 KG Annotated Bother Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCCn3ccc([N+](=O)[O-])n3)nc1-2 ZINC000587273352 KG Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273412 KG Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273414 KG Annotated Bother O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 ZINC000587273847 KG Annotated Bother COC(=O)c1cc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c(F)c1Nc1ccccc1 ZINC000587273991 KG Annotated Bother C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587274269 KG Annotated Bother C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587274271 KG Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274609 KG Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274613 KG Annotated Bother Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)[C@@H]1CC=C[C@H]21 ZINC000587277372 KG Annotated Clean Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)[C@@H]1CC=C[C@@H]21 ZINC000587277373 KG Annotated Clean Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)[C@H]1CC=C[C@H]21 ZINC000587277374 KG Annotated Clean Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)[C@H]1CC=C[C@@H]21 ZINC000587277375 KG Annotated Clean C[C@]1(CBr)[C@@H]2CC[C@@]1(C)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@H]2Br ZINC000587281623 KG Annotated Reactive C[C@]1(CBr)[C@@H]2CC[C@@]1(C)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@H]2Br ZINC000587281624 KG Annotated Reactive C[C@@]1(CBr)[C@@H]2CC[C@@]1(C)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@H]2Br ZINC000587281625 KG Annotated Reactive C[C@@]1(CBr)[C@@H]2CC[C@@]1(C)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@H]2Br ZINC000587281626 KG Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cccc(Br)c2)(c2ccc4c(c2)OCCO4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587281704 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cccc(Br)c2)(c2ccc4c(c2)OCCO4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587281705 KG Annotated Anodyne NC(=O)c1nnn(Cc2cc(Cl)c([C@]3(c4ccc(Cl)cc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(Cl)c2)c1N ZINC000587282813 KG Annotated Anodyne NC(=O)c1nnn(Cc2cc(Cl)c([C@@]3(c4ccc(Cl)cc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(Cl)c2)c1N ZINC000587282819 KG Annotated Anodyne N#Cc1ccc2[nH]cc([C@@]3(CCCCl)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2c1 ZINC000587282973 KG Annotated Reactive N#Cc1ccc2[nH]cc([C@]3(CCCCl)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2c1 ZINC000587282978 KG Annotated Reactive Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc2c(c1)OCO2 ZINC000587283077 KG Annotated Reactive Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc2c(c1)OCO2 ZINC000587283084 KG Annotated Reactive Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000587283466 KG Annotated Reactive Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000587283467 KG Annotated Reactive Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000587283468 KG Annotated Reactive Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000587283469 KG Annotated Reactive Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1Cc1ccc2c(c1)OCO2 ZINC000587284982 KG Annotated Reactive Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1Cc1ccc2c(c1)OCO2 ZINC000587284984 KG Annotated Reactive Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1CCC(C)C ZINC000587285281 KG Annotated Reactive Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1CCC(C)C ZINC000587285282 KG Annotated Reactive Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000587285292 KG Annotated Reactive Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000587285296 KG Annotated Reactive Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1Cc1ccco1 ZINC000587285627 KG Annotated Reactive Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1Cc1ccco1 ZINC000587285632 KG Annotated Reactive Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000587285702 KG Annotated Reactive Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000587285703 KG Annotated Reactive Cc1cc([C@]2([C@@H](C)Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1Cc1ccco1 ZINC000587285800 KG Annotated Reactive Cc1cc([C@@]2([C@H](C)Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1Cc1ccco1 ZINC000587285806 KG Annotated Reactive Cc1cc([C@]2([C@H](C)Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1Cc1ccco1 ZINC000587285809 KG Annotated Reactive Cc1cc([C@@]2([C@@H](C)Cl)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1Cc1ccco1 ZINC000587285811 KG Annotated Reactive Cc1cc(Br)c2c(c1N)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1C2=O ZINC000587285849 KG Annotated Anodyne Cc1cc(Br)c2c(c1N)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1C2=O ZINC000587285856 KG Annotated Anodyne N#CC[C@@]1(c2cc3cc(Br)ccc3o2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587286101 KG Annotated Mild N#CC[C@]1(c2cc3cc(Br)ccc3o2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587286102 KG Annotated Mild Cc1cc(Br)c2c(c1N)C(=O)c1ccccc1[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587287238 KG Annotated Anodyne Cc1cc(Br)c2c(c1N)C(=O)c1ccccc1[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587287240 KG Annotated Anodyne CC(C)(C)OC(=O)N1CC[C@H](COc2ncc(Br)cc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587287388 KG Annotated Anodyne CC(C)(C)OC(=O)N1CC[C@@H](COc2ncc(Br)cc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587287390 KG Annotated Anodyne CC(C)(C)OC(=O)N1CC[C@@H](COc2ncc(Br)cc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587287392 KG Annotated Anodyne CC(C)(C)OC(=O)N1CC[C@H](COc2ncc(Br)cc2[C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587287395 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cccnc2)(c2cccc(C(F)(F)F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288057 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cccnc2)(c2cccc(C(F)(F)F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288061 KG Annotated Anodyne O=C1CCc2cc([C@@]3(c4c(F)cccc4F)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc2N1 ZINC000587288237 KG Annotated Anodyne O=C1CCc2cc([C@]3(c4c(F)cccc4F)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)ccc2N1 ZINC000587288238 KG Annotated Anodyne CC(=O)OC[C@@]1([C@@]23OC(C)(C)O[C@@H]2C[C@H]2[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]23C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288272 KG Annotated Mild CC(=O)OC[C@]1([C@@]23OC(C)(C)O[C@@H]2C[C@H]2[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]23C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288273 KG Annotated Mild CS(=O)(=O)c1cc(C(F)(F)F)ccc1[C@]1(c2cnoc2C2CC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288315 KG Annotated Anodyne CS(=O)(=O)c1cc(C(F)(F)F)ccc1[C@@]1(c2cnoc2C2CC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288316 KG Annotated Anodyne CCOC(=O)[C@@]1(c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288344 KG Annotated Anodyne CCOC(=O)[C@]1(c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288345 KG Annotated Anodyne N#CSC[C@@]1(c2ccccc2C(F)(F)F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288508 KG Annotated Reactive N#CSC[C@]1(c2ccccc2C(F)(F)F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587288509 KG Annotated Reactive C[C@H]1C[C@H]2[C@@H]3CC[C@](O)([C@]4(C)Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 ZINC000587288740 KG Annotated Mild C[C@H]1C[C@H]2[C@@H]3CC[C@](O)([C@@]4(C)Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 ZINC000587288746 KG Annotated Mild C[C@@]1(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289465 KG Annotated Bother C[C@]1(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289468 KG Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4cc(SC(F)F)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289906 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4cc(SC(F)F)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289907 KG Annotated Anodyne CN1CCC([C@@]2(c3cccc(NC(=O)c4c(F)cc(F)cc4F)n3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1 ZINC000587290095 KG Annotated Anodyne CN1CCC([C@]2(c3cccc(NC(=O)c4c(F)cc(F)cc4F)n3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1 ZINC000587290100 KG Annotated Anodyne C[C@]1(c2ccc(C#N)cc2OCCC(F)(F)F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290160 KG Annotated Mild C[C@@]1(c2ccc(C#N)cc2OCCC(F)(F)F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587290162 KG Annotated Mild Nc1ccc(Br)cc1[C@@]1(c2ccccc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291387 KG Annotated Anodyne Nc1ccc(Br)cc1[C@]1(c2ccccc2F)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291388 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C[C@@H](c4ccc(F)cc4)Nc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291713 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@H](c4ccc(F)cc4)Nc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291715 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C[C@@H](c4ccc(F)cc4)Nc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291717 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C[C@H](c4ccc(F)cc4)Nc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291720 KG Annotated Anodyne CCn1cc([C@@]2(C(F)(F)C(F)(F)C(F)(F)F)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1 ZINC000587291757 KG Annotated Mild CCn1cc([C@]2(C(F)(F)C(F)(F)C(F)(F)F)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1 ZINC000587291760 KG Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CBr)(c2ccc(F)c(C(F)(F)F)c2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291793 KG Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CBr)(c2ccc(F)c(C(F)(F)F)c2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291794 KG Annotated Reactive Cc1cc([C@@]2(CN3CCCC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc(F)cc1 ZINC000587292023 KG Annotated Clean Cc1cc([C@]2(CN3CCCC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccc(F)cc1 ZINC000587292026 KG Annotated Clean CC1(C)COC(CCC[C@@]2(c3ccccc3F)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)OC1 ZINC000587292108 KG Annotated Anodyne CC1(C)COC(CCC[C@]2(c3ccccc3F)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)OC1 ZINC000587292113 KG Annotated Anodyne C[C@@]1(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292122 KG Annotated Bother C[C@]1(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292124 KG Annotated Bother Cc1cc([C@]2(CC#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccccc1F ZINC000587292278 KG Annotated Mild Cc1cc([C@@]2(CC#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1-c1ccccc1F ZINC000587292279 KG Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2F)([C@@H]2C[C@H]4CC[C@H]2C4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292454 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2F)([C@H]2C[C@H]4CC[C@H]2C4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292460 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2F)([C@H]2C[C@H]4CC[C@H]2C4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292463 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2F)([C@@H]2C[C@H]4CC[C@H]2C4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292466 KG Annotated Anodyne Cc1ccc([C@@]2(c3c(N)sc4c3CCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1F ZINC000587292535 KG Annotated Anodyne Cc1ccc([C@]2(c3c(N)sc4c3CCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1F ZINC000587292539 KG Annotated Anodyne CC1=C(CCN2CCC(c3noc4cc(F)ccc34)CC2)C(=O)N2CCC[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@@H]2N1 ZINC000587293014 KG Annotated Anodyne CC1=C(CCN2CCC(c3noc4cc(F)ccc34)CC2)C(=O)N2CCC[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@@H]2N1 ZINC000587293016 KG Annotated Anodyne CC1=C(CCN2CCC(c3noc4cc(F)ccc34)CC2)C(=O)N2CCC[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H]2N1 ZINC000587293018 KG Annotated Anodyne CC1=C(CCN2CCC(c3noc4cc(F)ccc34)CC2)C(=O)N2CCC[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H]2N1 ZINC000587293021 KG Annotated Anodyne Cc1ccccc1[C@]1(c2ccc(C#N)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293070 KG Annotated Mild Cc1ccccc1[C@@]1(c2ccc(C#N)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293071 KG Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(Oc4ccc(I)cc4)=COc4cc(O)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293094 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(Oc4ccc(I)cc4)=COc4cc(O)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293095 KG Annotated Anodyne CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cc(F)ccc1O2 ZINC000587293346 KG Annotated Anodyne CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cc(F)ccc1O2 ZINC000587293349 KG Annotated Anodyne CC1CCN(CCC[C@@]2(c3ccc(F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1 ZINC000587293493 KG Annotated Anodyne CC1CCN(CCC[C@]2(c3ccc(F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1 ZINC000587293494 KG Annotated Anodyne N#Cc1cc([C@]2(c3cc(F)ccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn(C2CCCCC2)c1=O ZINC000587293509 KG Annotated Mild N#Cc1cc([C@@]2(c3cc(F)ccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn(C2CCCCC2)c1=O ZINC000587293510 KG Annotated Mild Cc1nc(-c2ccccc2F)sc1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293521 KG Annotated Anodyne Cc1nc(-c2ccccc2F)sc1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293522 KG Annotated Anodyne N#CCc1ccc([C@@]2(c3ccccc3F)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1 ZINC000587293899 KG Annotated Mild N#CCc1ccc([C@]2(c3ccccc3F)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1 ZINC000587293900 KG Annotated Mild CCCCCCCCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294090 KG Annotated Mild CCCCCCCCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294097 KG Annotated Mild Nc1nc(Nc2cccc(F)c2)sc1[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294321 KG Annotated Anodyne Nc1nc(Nc2cccc(F)c2)sc1[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294322 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](C2CC2)([C@@H](Br)c2ccccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294682 KG Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](C2CC2)([C@H](Br)c2ccccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294686 KG Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](C2CC2)([C@H](Br)c2ccccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294688 KG Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](C2CC2)([C@@H](Br)c2ccccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294689 KG Annotated Reactive Nc1sc2c(c1[C@]1(c3ccc(F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCC2 ZINC000587294928 KG Annotated Anodyne Nc1sc2c(c1[C@@]1(c3ccc(F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCC2 ZINC000587294933 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4nc(-c5ccc(F)cc5)sc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587295101 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4nc(-c5ccc(F)cc5)sc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587295103 KG Annotated Anodyne Cc1nc2ccccn2c(=O)c1CCN1CCC([C@@]2(c3ccc(F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1 ZINC000587295348 KG Annotated Anodyne Cc1nc2ccccn2c(=O)c1CCN1CCC([C@]2(c3ccc(F)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1 ZINC000587295354 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4nc(-c5ccccc5F)sc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296098 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4nc(-c5ccccc5F)sc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296100 KG Annotated Anodyne COCc1cc(C)nc2oc([C@@]3(c4ccccc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(N)c12 ZINC000587296683 KG Annotated Anodyne COCc1cc(C)nc2oc([C@]3(c4ccccc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(N)c12 ZINC000587296688 KG Annotated Anodyne Cc1cc(C=O)c(C)n1-c1cccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587296705 KG Annotated Clean Cc1cc(C=O)c(C)n1-c1cccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587296706 KG Annotated Clean CCOc1cc([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000587297101 KG Annotated Bother CCOc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000587297103 KG Annotated Bother Cc1ccc([C@@]2(Cn3ccnc3C(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C ZINC000587297675 KG Annotated Anodyne Cc1ccc([C@]2(Cn3ccnc3C(C)C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C ZINC000587297676 KG Annotated Anodyne CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cc([N+](=O)[O-])ccc1O2 ZINC000587297677 KG Annotated Bother CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cc([N+](=O)[O-])ccc1O2 ZINC000587297678 KG Annotated Bother C[C@@]1(c2ccc3oc4cc(N)ccc4c3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587298154 KG Annotated Anodyne C[C@]1(c2ccc3oc4cc(N)ccc4c3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587298158 KG Annotated Anodyne Nc1c([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)oc2cc([N+](=O)[O-])ccc12 ZINC000587298427 KG Annotated Bother Nc1c([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)oc2cc([N+](=O)[O-])ccc12 ZINC000587298428 KG Annotated Bother Cc1c(C(=O)Nc2cccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cccc1[N+](=O)[O-] ZINC000587298573 KG Annotated Bother Cc1c(C(=O)Nc2cccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cccc1[N+](=O)[O-] ZINC000587298576 KG Annotated Bother Cn1cc(/C=C2/Oc3cc(OCC(=O)O)ccc3[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)c2ccccc21 ZINC000587298747 KG Annotated Anodyne Cn1cc(/C=C2/Oc3cc(OCC(=O)O)ccc3[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)c2ccccc21 ZINC000587298752 KG Annotated Anodyne Cc1cc(CN2CCC[C@@H](C)C2)c(C)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587298859 KG Annotated Anodyne Cc1cc(CN2CCC[C@@H](C)C2)c(C)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587298862 KG Annotated Anodyne Cc1cc(CN2CCC[C@H](C)C2)c(C)c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587298865 KG Annotated Anodyne Cc1cc(CN2CCC[C@H](C)C2)c(C)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587298868 KG Annotated Anodyne Cc1ccc([C@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1 ZINC000587299137 KG Annotated Bother Cc1ccc([C@@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1 ZINC000587299150 KG Annotated Bother Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587299260 KG Annotated Anodyne Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587299267 KG Annotated Anodyne Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587299269 KG Annotated Anodyne Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587299271 KG Annotated Anodyne CCOC(=O)/C=C/c1cc([C@@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C ZINC000587299438 KG Annotated Anodyne CCOC(=O)/C=C\c1cc([C@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C ZINC000587299439 KG Annotated Anodyne CCOC(=O)/C=C/c1cc([C@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C ZINC000587299441 KG Annotated Anodyne CCOC(=O)/C=C\c1cc([C@@]2(c3ccc(C)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn1C ZINC000587299445 KG Annotated Anodyne O=C(O)[C@@H]1[C@@H]2C[C@]3(C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587299621 KG Annotated Anodyne O=C(O)[C@@H]1[C@@H]2C[C@@]3(C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587299626 KG Annotated Anodyne O=C(O)[C@@H]1[C@@H]2C[C@]3(C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587299630 KG Annotated Anodyne O=C(O)[C@@H]1[C@@H]2C[C@@]3(C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O2 ZINC000587299632 KG Annotated Anodyne CCc1cc2c(cc1O)OC=C(c1nncn1-c1ccccc1)[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299835 KG Annotated Anodyne CCc1cc2c(cc1O)OC=C(c1nncn1-c1ccccc1)[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299836 KG Annotated Anodyne C[C@]1(C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299859 KG Annotated Bother C[C@]1(C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299860 KG Annotated Bother C[C@]1(C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587300080 KG Annotated Bother C[C@]1(C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587300083 KG Annotated Bother Cc1cc([C@]2(CC#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1CCc1ccccc1 ZINC000587300268 KG Annotated Mild Cc1cc([C@@]2(CC#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c(C)n1CCc1ccccc1 ZINC000587300270 KG Annotated Mild CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cccc([N+](=O)[O-])c1O2 ZINC000587300430 KG Annotated Bother CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1cccc([N+](=O)[O-])c1O2 ZINC000587300432 KG Annotated Bother Cn1cc([C@]2(C(=O)N3CCCc4ccccc43)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21 ZINC000587300653 KG Annotated Anodyne Cn1cc([C@@]2(C(=O)N3CCCc4ccccc43)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21 ZINC000587300654 KG Annotated Anodyne Cc1c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc2n1CC(=O)N1CCCC[C@@H]1C ZINC000587300979 KG Annotated Clean Cc1c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc2n1CC(=O)N1CCCC[C@H]1C ZINC000587300981 KG Annotated Clean Cc1c([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc2n1CC(=O)N1CCCC[C@H]1C ZINC000587300982 KG Annotated Clean Cc1c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc2n1CC(=O)N1CCCC[C@@H]1C ZINC000587300984 KG Annotated Clean CC(=O)Nc1ccc2c(c1)[C@@]1(CC3(CCN(C(=O)OC(C)(C)C)CC3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301264 KG Annotated Anodyne CC(=O)Nc1ccc2c(c1)[C@]1(CC3(CCN(C(=O)OC(C)(C)C)CC3)O2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301270 KG Annotated Anodyne CC(=O)c1cc2c(nc1C)Oc1ccc(C)cc1[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301569 KG Annotated Anodyne CC(=O)c1cc2c(nc1C)Oc1ccc(C)cc1[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301574 KG Annotated Anodyne Cc1cc2c(cc1C)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)[C@@H](c1ccc(N3CCCC3)c(O)c1)O2 ZINC000587302372 KG Annotated Anodyne Cc1cc2c(cc1C)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)[C@H](c1ccc(N3CCCC3)c(O)c1)O2 ZINC000587302379 KG Annotated Anodyne Cc1cc2c(cc1C)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)[C@@H](c1ccc(N3CCCC3)c(O)c1)O2 ZINC000587302381 KG Annotated Anodyne Cc1cc2c(cc1C)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)[C@H](c1ccc(N3CCCC3)c(O)c1)O2 ZINC000587302386 KG Annotated Anodyne C[C@]1(c2cccc(OCc3cn4ccccc4n3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302586 KG Annotated Anodyne C[C@@]1(c2cccc(OCc3cn4ccccc4n3)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302588 KG Annotated Anodyne CCCCc1nc2cccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2o1 ZINC000587302686 KG Annotated Anodyne CCCCc1nc2cccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2o1 ZINC000587302690 KG Annotated Anodyne COc1ccc([C@@]2(c3c(C)n(CCN4CCOCC4)c4ccccc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1 ZINC000587302905 KG Annotated Anodyne COc1ccc([C@]2(c3c(C)n(CCN4CCOCC4)c4ccccc34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1 ZINC000587302906 KG Annotated Anodyne C[C@]1(c2cccc(N3Cc4ccccc4C3=N)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303402 KG Annotated Anodyne C[C@@]1(c2cccc(N3Cc4ccccc4C3=N)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303403 KG Annotated Anodyne Cc1ccc2oc3nc(C)c([C@@]4(C)Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)cc3c(=O)c2c1 ZINC000587303555 KG Annotated Bother Cc1ccc2oc3nc(C)c([C@]4(C)Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)cc3c(=O)c2c1 ZINC000587303560 KG Annotated Bother N#Cc1cc([C@]2(c3ccccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn2c1nc1ccccc12 ZINC000587304366 KG Annotated Mild N#Cc1cc([C@@]2(c3ccccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn2c1nc1ccccc12 ZINC000587304369 KG Annotated Mild CCOC(=O)c1nocc1[C@@]1(c2ccc3ccccc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587304403 KG Annotated Anodyne CCOC(=O)c1nocc1[C@]1(c2ccc3ccccc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587304405 KG Annotated Anodyne COc1cccc([C@]2(COC(=O)c3cc(C4CC4)nc4onc(C)c34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587304745 KG Annotated Anodyne COc1cccc([C@@]2(COC(=O)c3cc(C4CC4)nc4onc(C)c34)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587304746 KG Annotated Anodyne Cc1noc2nc(C3CC3)cc(C(=O)OC[C@]3(c4ccccc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12 ZINC000587305606 KG Annotated Anodyne Cc1noc2nc(C3CC3)cc(C(=O)OC[C@@]3(c4ccccc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12 ZINC000587305609 KG Annotated Anodyne Cc1c(C=O)c2ccccn2c1[C@@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587305682 KG Annotated Anodyne Cc1c(C=O)c2ccccn2c1[C@]1(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587305683 KG Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(N3CCC(Cc4ccccc4)CC3)nc12 ZINC000587305705 KG Annotated Anodyne Cc1cccn2c(=O)c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(N3CCC(Cc4ccccc4)CC3)nc12 ZINC000587305707 KG Annotated Anodyne N#Cc1cc([C@]2(c3ccccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn(C2CCCCC2)c1=O ZINC000587306375 KG Annotated Mild N#Cc1cc([C@@]2(c3ccccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cn(C2CCCCC2)c1=O ZINC000587306379 KG Annotated Mild CCC(=O)O[C@]1([C@]2(COC(C)=O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000587306830 KG Annotated Mild CCC(=O)O[C@]1([C@@]2(COC(C)=O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000587306838 KG Annotated Mild CCCC(=O)O[C@]1([C@]2(CO)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000587306844 KG Annotated Mild CCCC(=O)O[C@]1([C@@]2(CO)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000587306849 KG Annotated Mild CCOC(=O)COc1cc(OCC=C(C)C)ccc1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587306900 KG Annotated Anodyne CCOC(=O)COc1cc(OCC=C(C)C)ccc1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587306903 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(=O)N(Cc4cccc5ccccc45)c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587308280 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(=O)N(Cc4cccc5ccccc45)c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587308283 KG Annotated Anodyne C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)O/C=C/[C@@](C)(O)[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587309232 KG Annotated Anodyne C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)O/C=C/[C@@](C)(O)[C@@]2(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O5)[C@@H](C)C/C=C/[C@H]3[C@@H]2O[C@]12C ZINC000587309235 KG Annotated Anodyne CC(=O)O[C@@H]1/C=C/[C@@](C)(O)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@H](C)C/C=C/[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000587309285 KG Annotated Anodyne CC(=O)O[C@@H]1/C=C/[C@@](C)(O)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@H](C)C/C=C/[C@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]312 ZINC000587309286 KG Annotated Anodyne CC(=O)O[C@@H]1/C=C/[C@@](C)(O)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@H](C)C/C=C/[C@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]312 ZINC000587309288 KG Annotated Anodyne CC(=O)O[C@@H]1/C=C/[C@@](C)(O)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@H](C)C/C=C/[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000587309290 KG Annotated Anodyne C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587311386 KG Annotated Mild C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587311390 KG Annotated Mild C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C(=O)[C@@]5(CC[C@@]43C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]5[C@@H](c3ccc(O)cc3)O4)[C@@H]1CCC2=O ZINC000587311645 KG Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CC[C@H]4C(=O)[C@@]5(CC[C@]34C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]5[C@@H](c3ccc(O)cc3)O4)[C@@H]1CCC2=O ZINC000587311654 KG Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CC[C@H]4C(=O)[C@]5(CC[C@]34C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]5[C@@H](c3ccc(O)cc3)O4)[C@@H]1CCC2=O ZINC000587311657 KG Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C(=O)[C@]5(CC[C@@]43C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]5[C@@H](c3ccc(O)cc3)O4)[C@@H]1CCC2=O ZINC000587311660 KG Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C(=O)C(=O)CC[C@@]43C)[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312285 KG Annotated Clean C[C@]12CC[C@H]3[C@@H](CC[C@H]4C(=O)C(=O)CC[C@]34C)[C@@H]1CC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312286 KG Annotated Clean C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C(=O)C(=O)CC[C@@]43C)[C@@H]1CC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312287 KG Annotated Clean C[C@]12CC[C@H]3[C@@H](CC[C@H]4C(=O)C(=O)CC[C@]34C)[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312288 KG Annotated Clean C[C@]12C[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O ZINC000587312645 KG Annotated Mild C[C@]12C[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O ZINC000587312647 KG Annotated Mild Cc1c(O[C@@H](C)[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c3c(c(=O)oc12)CCCC3 ZINC000587312652 KG Annotated Anodyne Cc1c(O[C@H](C)[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c3c(c(=O)oc12)CCCC3 ZINC000587312655 KG Annotated Anodyne Cc1c(O[C@@H](C)[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c3c(c(=O)oc12)CCCC3 ZINC000587312657 KG Annotated Anodyne Cc1c(O[C@H](C)[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c3c(c(=O)oc12)CCCC3 ZINC000587312661 KG Annotated Anodyne C[C@]12C=CC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312691 KG Annotated Mild C[C@]12C=CC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312694 KG Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCOc4c2ccc2ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312784 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCOc4c2ccc2ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312789 KG Annotated Anodyne CCC[C@@]1(c2ccc3c(c2)nc(S)n3CC)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313253 KG Annotated Anodyne CCC[C@]1(c2ccc3c(c2)nc(S)n3CC)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313262 KG Annotated Anodyne CCCc1cc(=O)oc2cc(C)cc(O[C@H](C)[C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12 ZINC000587313617 KG Annotated Anodyne CCCc1cc(=O)oc2cc(C)cc(O[C@H](C)[C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12 ZINC000587313622 KG Annotated Anodyne CCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)[C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12 ZINC000587313629 KG Annotated Anodyne CCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)[C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12 ZINC000587313633 KG Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CC[C@@H]4[C@@]5(Oc6cc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)cc7c6C(=O)[C@H]5[C@@H](c5ccc(O)cc5)O7)C(=O)CC[C@]34C)[C@@H]1CCC2=O ZINC000587314016 KG Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@@]5(Oc6cc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)cc7c6C(=O)[C@H]5[C@@H](c5ccc(O)cc5)O7)C(=O)CC[C@]34C)[C@@H]1CCC2=O ZINC000587314020 KG Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CC[C@@H]4[C@]3(C)CCC(=O)[C@@]43Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@@H]1CCC2=O ZINC000587314024 KG Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@]3(C)CCC(=O)[C@@]43Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@@H]1CCC2=O ZINC000587314028 KG Annotated Anodyne CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1C[C@]1(Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000587314163 KG Annotated Anodyne CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1C[C@@]1(Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000587314165 KG Annotated Anodyne COc1ccc([C@@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)cc1 ZINC000587314307 KG Annotated Anodyne COc1ccc([C@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)cc1 ZINC000587314308 KG Annotated Anodyne COc1ccc([C@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)cc1 ZINC000587314309 KG Annotated Anodyne COc1ccc([C@@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C2=O)cc1 ZINC000587314310 KG Annotated Anodyne C[C@]12C=CC(=O)C=C1[C@@]1(CO1)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314423 KG Annotated Mild C[C@]12C=CC(=O)C=C1[C@]1(CO1)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314426 KG Annotated Mild C[C@]12C=CC(=O)C=C1[C@]1(CO1)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314429 KG Annotated Mild C[C@]12C=CC(=O)C=C1[C@@]1(CO1)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314432 KG Annotated Mild COc1cc2c(cc1OC)[C@@]1(O)[C@@H](CO2)Oc2c(ccc3c2C=CC(C)(C)O3)[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587314446 KG Annotated Anodyne COc1cc2c(cc1OC)[C@@]1(O)[C@@H](CO2)Oc2c(ccc3c2C=CC(C)(C)O3)[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587314450 KG Annotated Anodyne N#CSC[C@]1(c2cccc3ccccc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315016 KG Annotated Reactive N#CSC[C@@]1(c2cccc3ccccc23)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315020 KG Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(=O)Nc4cc(SCc5ccccc5)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315074 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(=O)Nc4cc(SCc5ccccc5)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315088 KG Annotated Anodyne C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315252 KG Annotated Mild C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315256 KG Annotated Mild C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315257 KG Annotated Mild C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315262 KG Annotated Mild C[C@]12C[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000587315347 KG Annotated Mild C[C@]12C[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000587315349 KG Annotated Mild Cc1cc(O[C@@H](C)[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(C)c(C)c(=O)oc2c1 ZINC000587315353 KG Annotated Anodyne Cc1cc(O[C@@H](C)[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(C)c(C)c(=O)oc2c1 ZINC000587315356 KG Annotated Anodyne Cc1cc(O[C@H](C)[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(C)c(C)c(=O)oc2c1 ZINC000587315357 KG Annotated Anodyne Cc1cc(O[C@H](C)[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(C)c(C)c(=O)oc2c1 ZINC000587315358 KG Annotated Anodyne Cc1coc2c1C(=O)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1c-2ccc2c1CCC[C@]2(C)CO ZINC000587315613 KG Annotated Anodyne Cc1coc2c1C(=O)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1c-2ccc2c1CCC[C@]2(C)CO ZINC000587315614 KG Annotated Anodyne Nc1c([C@@]2(c3cccs3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)oc2ccccc12 ZINC000587315795 KG Annotated Anodyne Nc1c([C@]2(c3cccs3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)oc2ccccc12 ZINC000587315802 KG Annotated Anodyne CSc1sc(C#N)c2c1[C@]1(CC(C)(C)C2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315872 KG Annotated Mild CSc1sc(C#N)c2c1[C@@]1(CC(C)(C)C2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315876 KG Annotated Mild Cc1c(O[C@H](C)[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c3c(c(=O)oc12)CCC3 ZINC000587315971 KG Annotated Anodyne Cc1c(O[C@@H](C)[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c3c(c(=O)oc12)CCC3 ZINC000587315975 KG Annotated Anodyne Cc1c(O[C@H](C)[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c3c(c(=O)oc12)CCC3 ZINC000587315977 KG Annotated Anodyne Cc1c(O[C@@H](C)[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c3c(c(=O)oc12)CCC3 ZINC000587315980 KG Annotated Anodyne Cc1ccc(C)n1-c1ccsc1[C@]1(CC#N)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316270 KG Annotated Mild Cc1ccc(C)n1-c1ccsc1[C@@]1(CC#N)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316271 KG Annotated Mild CCOc1ccc(CCNc2nc(C)c([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1OCC ZINC000587316375 KG Annotated Anodyne CCOc1ccc(CCNc2nc(C)c([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)s2)cc1OCC ZINC000587316378 KG Annotated Anodyne Cc1c(C)c2ccc(O[C@H](C)[C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(C)c2oc1=O ZINC000587316446 KG Annotated Anodyne Cc1c(C)c2ccc(O[C@H](C)[C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(C)c2oc1=O ZINC000587316448 KG Annotated Anodyne Cc1c(C)c2ccc(O[C@@H](C)[C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(C)c2oc1=O ZINC000587316451 KG Annotated Anodyne Cc1c(C)c2ccc(O[C@@H](C)[C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(C)c2oc1=O ZINC000587316453 KG Annotated Anodyne Cc1c(OC[C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c1oc(=O)c1ccccc12 ZINC000587316460 KG Annotated Bother Cc1c(OC[C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc2c1oc(=O)c1ccccc12 ZINC000587316462 KG Annotated Bother C[C@H]1COC2=C1C(=O)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1c2ccc2c1CCCC2(C)C ZINC000587316760 KG Annotated Mild C[C@H]1COC2=C1C(=O)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1c2ccc2c1CCCC2(C)C ZINC000587316768 KG Annotated Mild CCc1cc(=O)oc2cc(C)cc(O[C@@H](C)[C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12 ZINC000587316824 KG Annotated Anodyne CCc1cc(=O)oc2cc(C)cc(O[C@H](C)[C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12 ZINC000587316831 KG Annotated Anodyne CCc1cc(=O)oc2cc(C)cc(O[C@H](C)[C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12 ZINC000587316833 KG Annotated Anodyne CCc1cc(=O)oc2cc(C)cc(O[C@@H](C)[C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c12 ZINC000587316836 KG Annotated Anodyne COC1=C(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(O)c4c3c3c5c(cc(O)c(c25)[C@@]12Oc1cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O5)OCOC3=CC4=O ZINC000587316872 KG Annotated Mild COC1=C(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(O)c4c3c3c5c(cc(O)c(c25)[C@]12Oc1cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O5)OCOC3=CC4=O ZINC000587316877 KG Annotated Mild COC1=C(C[C@H](C)O)c2c3c(C[C@@H](C)O)c(OC)c(O)c4c3c3c5c(cc(O)c(c25)[C@]12Oc1cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O5)OCOC3=CC4=O ZINC000587316881 KG Annotated Mild COC1=C(C[C@H](C)O)c2c3c(C[C@@H](C)O)c(OC)c(O)c4c3c3c5c(cc(O)c(c25)[C@@]12Oc1cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O5)OCOC3=CC4=O ZINC000587316884 KG Annotated Mild N#CSC[C@]1(c2ccc3ccccc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316915 KG Annotated Reactive N#CSC[C@@]1(c2ccc3ccccc3c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316917 KG Annotated Reactive CC(C)c1cccc2c1OCCC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316942 KG Annotated Anodyne CC(C)c1cccc2c1OCCC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316944 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2CCC[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3ccccc32)cc1 ZINC000587316948 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2CCC[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c3ccccc32)cc1 ZINC000587316957 KG Annotated Anodyne Cc1csc(-n2c(C)cc([C@]3(CCl)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2C)n1 ZINC000587317148 KG Annotated Reactive Cc1csc(-n2c(C)cc([C@@]3(CCl)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2C)n1 ZINC000587317152 KG Annotated Reactive CC1(C)CCc2c(sc(N)c2[C@]2(c3ccncc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587317226 KG Annotated Anodyne CC1(C)CCc2c(sc(N)c2[C@@]2(c3ccncc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587317236 KG Annotated Anodyne Cc1coc2c1[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)c1c-2ccc2c1CCC[C@]2(C)CO ZINC000587317319 KG Annotated Anodyne Cc1coc2c1[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(=O)c1c-2ccc2c1CCC[C@]2(C)CO ZINC000587317324 KG Annotated Anodyne Cc1cnc(SC[C@]2(c3cccs3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1 ZINC000587317340 KG Annotated Clean Cc1cnc(SC[C@@]2(c3cccs3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1 ZINC000587317349 KG Annotated Clean Nc1sc2c(c1[C@@]1(c3ccc4c(c3)OCO4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCCC2 ZINC000587317372 KG Annotated Anodyne Nc1sc2c(c1[C@]1(c3ccc4c(c3)OCO4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCCC2 ZINC000587317380 KG Annotated Anodyne C[C@H]1CCc2c(sc(N)c2[C@@]2(c3ccco3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587317391 KG Annotated Anodyne C[C@@H]1CCc2c(sc(N)c2[C@@]2(c3ccco3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587317394 KG Annotated Anodyne C[C@@H]1CCc2c(sc(N)c2[C@]2(c3ccco3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587317400 KG Annotated Anodyne C[C@H]1CCc2c(sc(N)c2[C@]2(c3ccco3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1 ZINC000587317402 KG Annotated Anodyne Cc1cc(C)c([C@@H]2C(=O)OC3(CCCC3)[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)c(C)c1 ZINC000587317406 KG Annotated Anodyne Cc1cc(C)c([C@H]2C(=O)OC3(CCCC3)[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)c(C)c1 ZINC000587317408 KG Annotated Anodyne Cc1cc(C)c([C@@H]2C(=O)OC3(CCCC3)[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)c(C)c1 ZINC000587317411 KG Annotated Anodyne Cc1cc(C)c([C@H]2C(=O)OC3(CCCC3)[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)c(C)c1 ZINC000587317412 KG Annotated Anodyne Cc1cccc2c3c(ccc12)C1=C(C(=O)[C@@]32Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@@H](C)CO1 ZINC000587317632 KG Annotated Mild Cc1cccc2c3c(ccc12)C1=C(C(=O)[C@]32Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@@H](C)CO1 ZINC000587317640 KG Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CCc2ccccc2)(c2ccccc2OC[C@H]2CO2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317891 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CCc2ccccc2)(c2ccccc2OC[C@@H]2CO2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317984 KG Annotated Anodyne C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@]4(C[C@H]3[C@@H]1CCC2=O)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]4[C@@H](c1ccc(O)cc1)O2 ZINC000587317986 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CCc2ccccc2)(c2ccccc2OC[C@H]2CO2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317987 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CCc2ccccc2)(c2ccccc2OC[C@@H]2CO2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317988 KG Annotated Anodyne C[C@]12CC[C@@H]3c4ccc(O)cc4[C@]4(C[C@H]3[C@@H]1CCC2=O)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]4[C@@H](c1ccc(O)cc1)O2 ZINC000587317990 KG Annotated Anodyne COc1cc2c(cc1OC)[C@H](C1=COc3ccccc3[C@@]13Oc1cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O4)OCC2 ZINC000587318012 KG Annotated Anodyne COc1cc2c(cc1OC)[C@@H](C1=COc3ccccc3[C@]13Oc1cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O4)OCC2 ZINC000587318015 KG Annotated Anodyne COc1cc2c(cc1OC)[C@H](C1=COc3ccccc3[C@]13Oc1cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O4)OCC2 ZINC000587318017 KG Annotated Anodyne COc1cc2c(cc1OC)[C@@H](C1=COc3ccccc3[C@@]13Oc1cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c1C(=O)[C@H]3[C@@H](c1ccc(O)cc1)O4)OCC2 ZINC000587318019 KG Annotated Anodyne Cc1cccc2c3c(ccc12)C1=C([C@@H](C)CO1)[C@]1(Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C3=O ZINC000587318243 KG Annotated Anodyne Cc1cccc2c3c(ccc12)C1=C([C@@H](C)CO1)[C@@]1(Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C3=O ZINC000587318249 KG Annotated Anodyne Cc1ccc(S(=O)(=O)n2ccc([C@@]3(c4ccsc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1 ZINC000587318493 KG Annotated Anodyne Cc1ccc(S(=O)(=O)n2ccc([C@]3(c4ccsc4)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)cc1 ZINC000587318494 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cccnc2)(c2csc4ccccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318649 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cccnc2)(c2csc4ccccc24)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318651 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CSc2nc4ccccc4s2)(C2CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318687 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CSc2nc4ccccc4s2)(C2CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318688 KG Annotated Anodyne C[C@]12CC[C@@H]3c4ccc(O)cc4[C@]4(C[C@H]3[C@@H]1CC[C@@H]2O)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]4[C@@H](c1ccc(O)cc1)O2 ZINC000587318793 KG Annotated Anodyne C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@]4(C[C@H]3[C@@H]1CC[C@@H]2O)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)[C@H]4[C@@H](c1ccc(O)cc1)O2 ZINC000587318798 KG Annotated Anodyne CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@@H]1O ZINC000587318849 KG Annotated Mild CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@H]1O ZINC000587318850 KG Annotated Mild CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@@H]1O ZINC000587318851 KG Annotated Mild CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@H]1O ZINC000587318852 KG Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CBr)(c2ccc(-c4ccccn4)s2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318866 KG Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CBr)(c2ccc(-c4ccccn4)s2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318868 KG Annotated Reactive COc1cc2c(c3c1[C@]1(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O5)c1c(O)cccc1O3)[C@H]1C=CO[C@@H]1O2 ZINC000587318895 KG Annotated Anodyne COc1cc2c(c3c1[C@]1(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O5)c1c(O)cccc1O3)[C@H]1C=CO[C@H]1O2 ZINC000587318896 KG Annotated Anodyne COc1cc2c(c3c1[C@]1(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O5)c1c(O)cccc1O3)[C@@H]1C=CO[C@@H]1O2 ZINC000587318897 KG Annotated Anodyne COc1cc2c(c3c1[C@]1(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O5)c1c(O)cccc1O3)[C@@H]1C=CO[C@H]1O2 ZINC000587318899 KG Annotated Anodyne O=C1CCCC(=O)C1[C@H]1C2=C(CCC[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)Oc2ccccc21 ZINC000587318922 KG Annotated Anodyne O=C1CCCC(=O)C1[C@H]1C2=C(CCC[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)Oc2ccccc21 ZINC000587318924 KG Annotated Anodyne O=C1CCCC(=O)C1[C@@H]1C2=C(CCC[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)Oc2ccccc21 ZINC000587318925 KG Annotated Anodyne O=C1CCCC(=O)C1[C@@H]1C2=C(CCC[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)Oc2ccccc21 ZINC000587318926 KG Annotated Anodyne Nc1sc2c(c1[C@]1(c3ccc(Cl)cn3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCC2 ZINC000587319041 KG Annotated Anodyne Nc1sc2c(c1[C@@]1(c3ccc(Cl)cn3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCC2 ZINC000587319043 KG Annotated Anodyne Cc1cc(C)c2c(NC(=O)CCl)c([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc2n1 ZINC000587319054 KG Annotated Reactive Cc1cc(C)c2c(NC(=O)CCl)c([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc2n1 ZINC000587319056 KG Annotated Reactive C[C@]1(CN2C(=O)c3c(sc4c3CCCC4)N/C2=C\Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319220 KG Annotated Anodyne C[C@@]1(CN2C(=O)c3c(sc4c3CCCC4)N/C2=C/Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319225 KG Annotated Anodyne C[C@@]1(CN2C(=O)c3c(sc4c3CCCC4)N/C2=C\Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319227 KG Annotated Anodyne C[C@]1(CN2C(=O)c3c(sc4c3CCCC4)N/C2=C/Cl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319230 KG Annotated Anodyne CC(=O)OC[C@@]1([C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319345 KG Annotated Mild CC(=O)OC[C@]1([C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319349 KG Annotated Mild CCc1cc2c(cc1O)OC=C(c1nc(C)cs1)[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319427 KG Annotated Anodyne CCc1cc2c(cc1O)OC=C(c1nc(C)cs1)[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319432 KG Annotated Anodyne Nc1sc2c(c1[C@]1(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCSC2 ZINC000587319644 KG Annotated Anodyne Nc1sc2c(c1[C@@]1(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCSC2 ZINC000587319645 KG Annotated Anodyne Nc1sc2c(c1[C@]1(c3cccs3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCCC2 ZINC000587319956 KG Annotated Anodyne Nc1sc2c(c1[C@@]1(c3cccs3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCCC2 ZINC000587319966 KG Annotated Anodyne C[C@]1(C[C@H](c2ccccc2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320062 KG Annotated Anodyne C[C@@]1(C[C@@H](c2ccccc2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320078 KG Annotated Anodyne C[C@@]1(C[C@H](c2ccccc2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320086 KG Annotated Anodyne C[C@]1(C[C@@H](c2ccccc2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320091 KG Annotated Anodyne C[C@]1(C[C@H](c2ccccc2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320094 KG Annotated Anodyne C[C@]1(C[C@@H](c2ccccc2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320100 KG Annotated Anodyne C[C@@]1(C[C@H](c2ccccc2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320105 KG Annotated Anodyne C[C@@]1(C[C@@H](c2ccccc2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320109 KG Annotated Anodyne C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@@]2(C[C@@]3(C)C(=O)CC[C@H]13)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587320373 KG Annotated Mild C[C@]12C[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O ZINC000587320374 KG Annotated Mild C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@]2(C[C@@]3(C)C(=O)CC[C@H]13)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587320375 KG Annotated Mild C[C@]12C[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)[C@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O ZINC000587320376 KG Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(c4ccccc4OC(=O)[C@@H]2[C@@H]2CCCc4ccccc42)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320751 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(c4ccccc4OC(=O)[C@H]2[C@H]2CCCc4ccccc42)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320754 KG Annotated Anodyne O=C1Oc2ccccc2[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)[C@@H]1[C@@H]1CCCc2ccccc21 ZINC000587320756 KG Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(c4ccccc4OC(=O)[C@@H]2[C@H]2CCCc4ccccc42)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320758 KG Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587321556 KG Annotated Mild C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587321559 KG Annotated Mild CC1=C(c2csc(C)n2)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cc(C)c(O)cc2O1 ZINC000587321831 KG Annotated Anodyne CC1=C(c2csc(C)n2)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cc(C)c(O)cc2O1 ZINC000587321846 KG Annotated Anodyne CC[C@@H]1CN=C(Nc2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)S1 ZINC000587321974 KG Annotated Anodyne CC[C@H]1CN=C(Nc2ccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)S1 ZINC000587321975 KG Annotated Anodyne CC[C@H]1CN=C(Nc2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)S1 ZINC000587321976 KG Annotated Anodyne CC[C@@H]1CN=C(Nc2ccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)S1 ZINC000587321977 KG Annotated Anodyne C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322326 KG Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322328 KG Annotated Mild COc1cc(OC)cc([C@@]2(c3c(N)sc4c3CCCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587322630 KG Annotated Anodyne COc1cc(OC)cc([C@]2(c3c(N)sc4c3CCCC4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1 ZINC000587322631 KG Annotated Anodyne N#CN=c1sc([C@@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)nn1-c1cccc(Br)c1 ZINC000587322686 KG Annotated Anodyne N#CN=c1sc([C@]2(c3ccccc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)nn1-c1cccc(Br)c1 ZINC000587322687 KG Annotated Anodyne C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322878 KG Annotated Anodyne C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322892 KG Annotated Anodyne Cc1ccc2nc(-n3cccc3[C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc2c1 ZINC000587323126 KG Annotated Anodyne Cc1ccc2nc(-n3cccc3[C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc2c1 ZINC000587323129 KG Annotated Anodyne CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)N ZINC000587329004 KG Annotated Anodyne CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)N ZINC000587329006 KG Annotated Anodyne CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)N ZINC000587329008 KG Annotated Anodyne CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@@H](C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)N ZINC000587329010 KG Annotated Anodyne C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@]4(Oc5cc(O)ccc5C(=O)[C@@H]4c4ccc(F)cc4)C(=O)[C@H]3C(=O)N21 ZINC000587331738 KG Annotated Anodyne C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@]4(Oc5cc(O)ccc5C(=O)[C@H]4c4ccc(F)cc4)C(=O)[C@H]3C(=O)N21 ZINC000587331756 KG Annotated Anodyne C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@]4(Oc5cc(O)ccc5C(=O)[C@@H]4c4ccc(F)cc4)C(=O)[C@@H]3C(=O)N21 ZINC000587331757 KG Annotated Anodyne C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@]4(Oc5cc(O)ccc5C(=O)[C@H]4c4ccc(F)cc4)C(=O)[C@@H]3C(=O)N21 ZINC000587331762 KG Annotated Anodyne C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)[C@]4(Oc5cc(O)ccc5C(=O)[C@H]4c4ccc(F)cc4)[C@H]3C(=O)N21 ZINC000587332527 KG Annotated Mild C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)[C@]4(Oc5cc(O)ccc5C(=O)[C@@H]4c4ccc(F)cc4)[C@H]3C(=O)N21 ZINC000587332544 KG Annotated Mild C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)[C@]4(Oc5cc(O)ccc5C(=O)[C@H]4c4ccc(F)cc4)[C@@H]3C(=O)N21 ZINC000587332550 KG Annotated Mild C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)[C@]4(Oc5cc(O)ccc5C(=O)[C@@H]4c4ccc(F)cc4)[C@@H]3C(=O)N21 ZINC000587332553 KG Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@]1(CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587335392 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@]1(CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587335401 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587335407 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587335414 KG Annotated Clean C[C@@H](O)[C@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@]3(C[C@H]12)Oc1cc(O)ccc1C(=O)[C@H]3c1ccc(F)cc1 ZINC000587338272 KG Annotated Bother C[C@@H](O)[C@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@]3(C[C@H]12)Oc1cc(O)ccc1C(=O)[C@@H]3c1ccc(F)cc1 ZINC000587338276 KG Annotated Bother C[C@@H](O)[C@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@]3(C[C@H]12)Oc1cc(O)ccc1C(=O)[C@@H]3c1ccc(F)cc1 ZINC000587338278 KG Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@@H]1C[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587338280 KG Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@@H]1C[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587338282 KG Annotated Bother C[C@@H](O)[C@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@]3(C[C@H]12)Oc1cc(O)ccc1C(=O)[C@H]3c1ccc(F)cc1 ZINC000587338284 KG Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@]3(C[C@H]12)Oc1cc(O)ccc1C(=O)[C@@H]3c1ccc(F)cc1 ZINC000587338285 KG Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@]3(C[C@H]12)Oc1cc(O)ccc1C(=O)[C@H]3c1ccc(F)cc1 ZINC000587338288 KG Annotated Bother COC(=O)c1nnn(C[C@@]2(c3ccc4c(c3)OCO4)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587338295 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc4c(c3)OCO4)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587338297 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc4c(c3)OCO4)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587338299 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc4c(c3)OCO4)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OC ZINC000587338306 KG Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@]3(Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)C(=O)N2C)o1 ZINC000587338628 KG Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@@]3(Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)C(=O)N2C)o1 ZINC000587338631 KG Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)C(=O)N2C)o1 ZINC000587338633 KG Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)C(=O)N2C)o1 ZINC000587338634 KG Annotated Anodyne CN1C(=O)N(CCCC[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(=O)[C@H]2[C@H]1N=CN2C ZINC000587341183 KG Annotated Anodyne CN1C(=O)N(CCCC[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(=O)[C@H]2[C@H]1N=CN2C ZINC000587341186 KG Annotated Anodyne CN1C(=O)N(CCCC[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)[C@H]2[C@H]1N=CN2C ZINC000587341188 KG Annotated Anodyne CN1C(=O)N(CCCC[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)[C@H]2[C@H]1N=CN2C ZINC000587341190 KG Annotated Anodyne C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cccnc21 ZINC000587341878 KG Annotated Mild C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cccnc21 ZINC000587341882 KG Annotated Mild C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cccnc21 ZINC000587341996 KG Annotated Mild C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cccnc21 ZINC000587341997 KG Annotated Mild C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)[C@]1(C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587343042 KG Annotated Clean C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)[C@]1(C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587343045 KG Annotated Clean C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)[C@@]1(C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587343050 KG Annotated Clean C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)[C@@]1(C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587343051 KG Annotated Clean O=C(O)c1cc(C(=O)O)c2c(n1)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)c1cc(C(=O)O)[nH]c1-2 ZINC000587343126 KG Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)c1cc(C(=O)O)[nH]c1-2 ZINC000587343132 KG Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)c1cc(C(=O)O)[nH]c1-2 ZINC000587343137 KG Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)c1cc(C(=O)O)[nH]c1-2 ZINC000587343139 KG Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cc(C(=O)O)[nH]c1-2 ZINC000587349910 KG Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cc(C(=O)O)[nH]c1-2 ZINC000587349912 KG Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cc(C(=O)O)[nH]c1-2 ZINC000587349914 KG Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cc(C(=O)O)[nH]c1-2 ZINC000587349916 KG Annotated Anodyne C[C@@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000587354485 KG Annotated Clean C[C@@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000587354495 KG Annotated Clean C[C@@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000587354502 KG Annotated Clean C[C@@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000587354510 KG Annotated Clean COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c3c(O)cc(O)cc3O2)cc1O ZINC000587355042 KG Annotated Anodyne COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@]3(Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c3c(O)cc(O)cc3O2)cc1O ZINC000587355047 KG Annotated Anodyne COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@]3(Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c3c(O)cc(O)cc3O2)cc1O ZINC000587355048 KG Annotated Anodyne COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c3c(O)cc(O)cc3O2)cc1O ZINC000587355051 KG Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587355432 KG Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587355433 KG Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587355434 KG Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587355435 KG Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c32)[C@@H]1c1ccc(F)cc1 ZINC000587358762 KG Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c32)[C@@H]1c1ccc(F)cc1 ZINC000587358785 KG Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c32)[C@H]1c1ccc(F)cc1 ZINC000587358789 KG Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c32)[C@H]1c1ccc(F)cc1 ZINC000587358791 KG Annotated Anodyne CS(=O)(=O)C[C@]1(c2ccc(S(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587358892 KG Annotated Anodyne CS(=O)(=O)C[C@]1(c2ccc(S(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587358896 KG Annotated Anodyne CS(=O)(=O)C[C@@]1(c2ccc(S(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587358902 KG Annotated Anodyne CS(=O)(=O)C[C@@]1(c2ccc(S(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587358904 KG Annotated Anodyne CS(=O)(=O)c1ccc([C@@]2(CNC(=O)CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000587360457 KG Annotated Anodyne CS(=O)(=O)c1ccc([C@]2(CNC(=O)CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000587360460 KG Annotated Anodyne CS(=O)(=O)c1ccc([C@]2(CNC(=O)CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 ZINC000587360464 KG Annotated Anodyne CS(=O)(=O)c1ccc([C@@]2(CNC(=O)CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 ZINC000587360467 KG Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(c3ccc(O)cc3)=COc3c2ccc(O)c3[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1c1ccc(F)cc1 ZINC000587360737 KG Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(c3ccc(O)cc3)=COc3c2ccc(O)c3[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1c1ccc(F)cc1 ZINC000587360739 KG Annotated Anodyne O=C1c2ccc(O)cc2O[C@@]2(C(c3ccc(O)cc3)=COc3c2ccc(O)c3[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1c1ccc(F)cc1 ZINC000587360742 KG Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(c3ccc(O)cc3)=COc3c2ccc(O)c3[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1c1ccc(F)cc1 ZINC000587360744 KG Annotated Anodyne Cc1cc(O)c2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587360787 KG Annotated Anodyne Cc1cc(O)c2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587360788 KG Annotated Anodyne Cc1cc(O)c2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587360789 KG Annotated Anodyne Cc1cc(O)c2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000587360790 KG Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(Cc3oc(=O)c4cc(O)c(O)c(O)c4c3OC2=O)[C@H]1c1ccc(F)cc1 ZINC000587361539 KG Annotated Clean O=C1c2ccc(O)cc2O[C@@]2(Cc3oc(=O)c4cc(O)c(O)c(O)c4c3OC2=O)[C@@H]1c1ccc(F)cc1 ZINC000587361543 KG Annotated Clean O=C1c2ccc(O)cc2O[C@]2(Cc3oc(=O)c4cc(O)c(O)c(O)c4c3OC2=O)[C@@H]1c1ccc(F)cc1 ZINC000587361546 KG Annotated Clean O=C1c2ccc(O)cc2O[C@@]2(Cc3oc(=O)c4cc(O)c(O)c(O)c4c3OC2=O)[C@H]1c1ccc(F)cc1 ZINC000587361549 KG Annotated Clean COc1cccc(-c2c(Cc3ccc(OC)c(O)c3)c(-c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O)nc3c2oc2ccccc23)c1 ZINC000587365986 KG Annotated Anodyne CS(=O)(=O)c1ccc(C(=O)[C@H]2C(=O)CCc3cc4c(O)nc(O)nc4nc32)c(Cl)c1COCC(F)(F)F ZINC000587369040 KG Annotated Anodyne CS(=O)(=O)c1ccc(C(=O)[C@@H]2C(=O)CCc3cc4c(O)nc(O)nc4nc32)c(Cl)c1COCC(F)(F)F ZINC000587369041 KG Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](c2cnc3nc(O)nc(O)c3c2)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000587369416 KG Annotated Anodyne CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587372005 KG Annotated Anodyne CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587372013 KG Annotated Anodyne CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587372014 KG Annotated Anodyne CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587372015 KG Annotated Anodyne CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587372558 KG Annotated Anodyne CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587372562 KG Annotated Anodyne CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587372564 KG Annotated Anodyne CCOC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587372566 KG Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587372568 KG Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587372571 KG Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587372576 KG Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587372581 KG Annotated Anodyne Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)no1 ZINC000587372600 KG Annotated Anodyne Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)no1 ZINC000587372605 KG Annotated Anodyne Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)no1 ZINC000587372607 KG Annotated Anodyne Cc1cc(NC(=O)[C@@H]2N(C)S(=O)(=O)c3ccccc3[C@@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)no1 ZINC000587372618 KG Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587374496 KG Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 ZINC000587374506 KG Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587374509 KG Annotated Anodyne COC(=O)[C@@H]1NS(=O)(=O)c2cc(Cl)sc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 ZINC000587374511 KG Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@@H]5[C@]6(CC(=O)c7cc(C)cc(N)c7O6)[C@@H]3[C@@]1(Cl)[C@]5(Cl)[C@]42Cl ZINC000587380436 KG Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@@H]5[C@]6(CC(=O)c7cc(C)cc(N)c7O6)[C@@H]3[C@@]1(Cl)[C@@]5(Cl)[C@]42Cl ZINC000587380444 KG Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3C(=O)[C@@H]4[C@@H]5[C@]6(CC(=O)c7cc(C)cc(N)c7O6)[C@@H]3[C@@]1(Cl)[C@@]5(Cl)[C@@]42Cl ZINC000587380448 KG Annotated Anodyne COC1(OC)[C@@]2(Cl)[C@@H]3[C@H]4C(=O)[C@@H]5[C@H]([C@]36CC(=O)c3cc(C)cc(N)c3O6)[C@@]2(Cl)[C@]5(Cl)[C@]41Cl ZINC000587380451 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)([C@@]1(O)CC[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)O2 ZINC000587383332 KG Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@@]1(O)CC[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)O2 ZINC000587383343 KG Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2c(O)ccc(O)c2C(=O)c2c(NCCN(C)C)ccc(NCCN(C)C)c21 ZINC000587387632 KG Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2c(O)ccc(O)c2C(=O)c2c(NCCN(C)C)ccc(NCCN(C)C)c21 ZINC000587387636 KG Annotated Clean COc1cccc2c1[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587388544 KG Annotated Anodyne COc1cccc2c1[C@]1(CC(=O)c3cc(C)cc(N)c3O1)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587388548 KG Annotated Anodyne COc1cccc2c1[C@]1(CC(=O)c3cc(C)cc(N)c3O1)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587388551 KG Annotated Anodyne COc1cccc2c1[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587388554 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@]1(CO)CC(=O)c2cc(C)cc(N)c2O1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587388556 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@]1(CO)CC(=O)c2cc(C)cc(N)c2O1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587388559 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)CC(=O)c2cc(C)cc(N)c2O1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587388561 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)CC(=O)c2cc(C)cc(N)c2O1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587388564 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@]21CC(=O)c2cc(C)cc(N)c2O1)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587389247 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21CC(=O)c2cc(C)cc(N)c2O1)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587389248 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@@]21CC(=O)c2cc(C)cc(N)c2O1)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000587389252 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1[C@]21CC(=O)c2cc(C)cc(N)c2O1)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000587389256 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)([C@@]1(O)CC[C@H]3[C@@H]4CCC5=CC(NOCC(=O)O)=CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)O2 ZINC000587389757 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@@]1(O)CC[C@H]3[C@@H]4CCC5=CC(NOCC(=O)O)=CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)O2 ZINC000587389761 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c1=O)O2 ZINC000587395816 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c1=O)O2 ZINC000587395818 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](C1CCN(C(=O)OC(C)(C)C)CC1)(C1C(=O)OC(C)(C)OC1=O)O2 ZINC000587396180 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](C1CCN(C(=O)OC(C)(C)C)CC1)(C1C(=O)OC(C)(C)OC1=O)O2 ZINC000587396190 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@@]1(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(=O)C[C@@]31C)O2 ZINC000587403885 KG Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)([C@@]1(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(=O)C[C@@]31C)O2 ZINC000587403886 KG Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)CC([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)=Cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c21 ZINC000587407963 KG Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)CC([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)=Cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c21 ZINC000587407967 KG Annotated Clean CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587408384 KG Annotated Anodyne CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587408389 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(O[C@@H]2O[C@H](COC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 ZINC000587408781 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(O[C@@H]2O[C@H](COC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 ZINC000587408783 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 ZINC000587408787 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 ZINC000587408789 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc3c(c1)OCCOCCOCCOCCOCCO3)O2 ZINC000587410124 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc3c(c1)OCCOCCOCCOCCOCCO3)O2 ZINC000587410127 KG Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@]2(C3CC3)CC(=O)c3cc(C)cc(N)c3O2)n1 ZINC000587410357 KG Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@@]2(C3CC3)CC(=O)c3cc(C)cc(N)c3O2)n1 ZINC000587410358 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2sc(Cl)cc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1 ZINC000587410823 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2sc(Cl)cc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1 ZINC000587410825 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2sc(Cl)cc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1 ZINC000587410827 KG Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2sc(Cl)cc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1 ZINC000587410829 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@]1([C@@H]4[C@@H]5C(=O)[C@@H]6[C@@H]1[C@]1(Cl)[C@@]4(Cl)C(OC)(OC)[C@@]5(Cl)[C@]61Cl)[C@@H](C2)C3=O ZINC000587421712 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@]1([C@@H]4[C@@H]5C(=O)[C@@H]6[C@@H]1[C@@]1(Cl)[C@@]4(Cl)C(OC)(OC)[C@@]5(Cl)[C@@]61Cl)[C@@H](C2)C3=O ZINC000587421721 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@]1([C@@H]4[C@@H]5C(=O)[C@@H]6[C@@H]1[C@]1(Cl)[C@@]4(Cl)C(OC)(OC)[C@@]5(Cl)[C@@]61Cl)[C@@H](C2)C3=O ZINC000587421726 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@]1([C@@H]4[C@@H]5C(=O)[C@@H]6[C@@H]1[C@@]1(Cl)[C@@]4(Cl)C(OC)(OC)[C@@]5(Cl)[C@]61Cl)[C@@H](C2)C3=O ZINC000587421729 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@](CO)([C@@]1(O)CC[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@@]41C)[C@@H](C2)C3=O ZINC000587424665 KG Annotated Mild COc1cc2c3c(c1)O[C@](CO)([C@@]1(O)CC[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@@]41C)[C@@H](C2)C3=O ZINC000587424666 KG Annotated Mild CCOC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C(=O)OCC ZINC000587426536 KG Annotated Anodyne CCOC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C(=O)OCC ZINC000587426539 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4cccc(OC)c4C(=O)c4c(O)c5c(c(O)c41)C[C@@](O)(C(=O)CO)C[C@@H]5O[C@H]1C[C@H](N)[C@H](O[C@H]4CCCCO4)[C@H](C)O1)[C@@H](C2)C3=O ZINC000587427487 KG Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4cccc(OC)c4C(=O)c4c(O)c5c(c(O)c41)C[C@@](O)(C(=O)CO)C[C@@H]5O[C@H]1C[C@H](N)[C@H](O[C@H]4CCCCO4)[C@H](C)O1)[C@@H](C2)C3=O ZINC000587427511 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4cccc(OC)c4C(=O)c4c(O)c5c(c(O)c41)C[C@@](O)(C(=O)CO)C[C@@H]5O[C@H]1C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O1)[C@@H](C2)C3=O ZINC000587427516 KG Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4cccc(OC)c4C(=O)c4c(O)c5c(c(O)c41)C[C@@](O)(C(=O)CO)C[C@@H]5O[C@H]1C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O1)[C@@H](C2)C3=O ZINC000587427522 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4c(O)ccc(O)c4C(=O)c4c(NCCN(C)C)ccc(NCCN(C)C)c41)[C@@H](C2)C3=O ZINC000587428097 KG Annotated Clean COc1cc2c3c(c1)O[C@]1(c4c(O)ccc(O)c4C(=O)c4c(NCCN(C)C)ccc(NCCN(C)C)c41)[C@@H](C2)C3=O ZINC000587428103 KG Annotated Clean COc1cc2c3c(c1)O[C@]1(CC=C4C(=CC1=O)[C@@H](N)CCc1cc(OC)c(OC)c(OC)c14)[C@@H](C2)C3=O ZINC000587433479 KG Annotated Mild COc1cc2c3c(c1)O[C@@]1(CC=C4C(=CC1=O)[C@@H](N)CCc1cc(OC)c(OC)c(OC)c14)[C@@H](C2)C3=O ZINC000587433480 KG Annotated Mild COc1cc2c3c(c1)O[C@](CO)([C@]1(O)Cc4c(O)c5c(c(O)c4[C@@H](O[C@H]4C[C@H](N)[C@H](O[C@H]6CCCCO6)[C@H](C)O4)C1)C(=O)c1c(OC)cccc1C5=O)[C@@H](C2)C3=O ZINC000587433559 KG Annotated Clean COc1cc2c3c(c1)O[C@](CO)([C@]1(O)Cc4c(O)c5c(c(O)c4[C@@H](O[C@H]4C[C@H](N)[C@H](O[C@@H]6CCCCO6)[C@H](C)O4)C1)C(=O)c1c(OC)cccc1C5=O)[C@@H](C2)C3=O ZINC000587433563 KG Annotated Clean COc1cc2c3c(c1)O[C@@](CO)([C@]1(O)Cc4c(O)c5c(c(O)c4[C@@H](O[C@H]4C[C@H](N)[C@H](O[C@H]6CCCCO6)[C@H](C)O4)C1)C(=O)c1c(OC)cccc1C5=O)[C@@H](C2)C3=O ZINC000587433564 KG Annotated Clean COc1cc2c3c(c1)O[C@@](CO)([C@]1(O)Cc4c(O)c5c(c(O)c4[C@@H](O[C@H]4C[C@H](N)[C@H](O[C@@H]6CCCCO6)[C@H](C)O4)C1)C(=O)c1c(OC)cccc1C5=O)[C@@H](C2)C3=O ZINC000587433565 KG Annotated Clean COc1cc2c3c(c1)O[C@]1(c4c(OC)cccc4C(=O)c4c(O)c5c(c(O)c41)[C@@H](O[C@H]1C[C@H](N)[C@H](O[C@H]4CCCCO4)[C@H](C)O1)C[C@](O)(C(=O)CO)C5)[C@@H](C2)C3=O ZINC000587433695 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4c(OC)cccc4C(=O)c4c(O)c5c(c(O)c41)[C@@H](O[C@H]1C[C@H](N)[C@H](O[C@H]4CCCCO4)[C@H](C)O1)C[C@](O)(C(=O)CO)C5)[C@@H](C2)C3=O ZINC000587433696 KG Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4c(OC)cccc4C(=O)c4c(O)c5c(c(O)c41)[C@@H](O[C@H]1C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O1)C[C@](O)(C(=O)CO)C5)[C@@H](C2)C3=O ZINC000587433697 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4c(OC)cccc4C(=O)c4c(O)c5c(c(O)c41)[C@@H](O[C@H]1C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O1)C[C@](O)(C(=O)CO)C5)[C@@H](C2)C3=O ZINC000587433698 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@H](c1c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc4ccccn4c1=O)[C@@H](C2)C3=O ZINC000587437114 KG Annotated Anodyne COc1cc2c3c(c1)O[C@H](c1c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc4ccccn4c1=O)[C@@H](C2)C3=O ZINC000587437116 KG Annotated Anodyne C=CC(C)(C)[C@@]12C[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587438516 KG Annotated Mild C=CC(C)(C)[C@@]12C[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C(=O)N3/C(=C\c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587438533 KG Annotated Mild C=CC(C)(C)[C@@]12C[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C(=O)N3/C(=C\c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587438598 KG Annotated Mild C=CC(C)(C)[C@@]12C[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587438599 KG Annotated Mild CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 ZINC000587439285 KG Annotated Anodyne CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 ZINC000587439290 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@](C1CCN(C(=O)OC(C)(C)C)CC1)(C1C(=O)OC(C)(C)OC1=O)[C@@H](C2)C3=O ZINC000587439647 KG Annotated Anodyne COc1cc2c3c(c1)O[C@](C1CCN(C(=O)OC(C)(C)C)CC1)(C1C(=O)OC(C)(C)OC1=O)[C@@H](C2)C3=O ZINC000587439654 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4c(OC(C)=O)cccc4C(=O)c4cc(C(=O)O)cc(OC(C)=O)c41)[C@@H](C2)C3=O ZINC000587441144 KG Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4c(OC(C)=O)cccc4C(=O)c4cc(C(=O)O)cc(OC(C)=O)c41)[C@@H](C2)C3=O ZINC000587441148 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4cccc(OC(C)=O)c4C(=O)c4c(OC(C)=O)cc(C(=O)O)cc41)[C@@H](C2)C3=O ZINC000587442261 KG Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4cccc(OC(C)=O)c4C(=O)c4c(OC(C)=O)cc(C(=O)O)cc41)[C@@H](C2)C3=O ZINC000587442264 KG Annotated Anodyne COCCCn1cc([C@@]2(c3cc(OC)ccc3O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(C#N)c1=O ZINC000587444881 KG Annotated Mild COCCCn1cc([C@]2(c3cc(OC)ccc3O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(C#N)c1=O ZINC000587444882 KG Annotated Mild COc1cc2c3c(c1)O[C@]1(CC([C@H]4Oc5cc(O)cc(O)c5C[C@H]4O)=Cc4c([C@H]5Oc6cc(O)cc(O)c6C[C@H]5O)cc(O)c(O)c4C1=O)[C@@H](C2)C3=O ZINC000587448418 KG Annotated Clean COc1cc2c3c(c1)O[C@@]1(CC([C@H]4Oc5cc(O)cc(O)c5C[C@H]4O)=Cc4c([C@H]5Oc6cc(O)cc(O)c6C[C@H]5O)cc(O)c(O)c4C1=O)[C@@H](C2)C3=O ZINC000587448420 KG Annotated Clean COc1cc2c3c(c1)O[C@](CO)([C@@]1(O)CC[C@H]4[C@@H]5C[C@H](C)C6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@@]41C)[C@@H](C2)C3=O ZINC000587448577 KG Annotated Mild COc1cc2c3c(c1)O[C@@](CO)([C@@]1(O)CC[C@H]4[C@@H]5C[C@H](C)C6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@@]41C)[C@@H](C2)C3=O ZINC000587448578 KG Annotated Mild COc1cc2c3c(c1)O[C@](c1ccccc1NS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1)(C1CC1)[C@@H](C2)C3=O ZINC000587448612 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@](c1ccccc1NS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1)(C1CC1)[C@@H](C2)C3=O ZINC000587448613 KG Annotated Anodyne COc1cc2c3c(c1)O[C@H]([C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C2)C3=O ZINC000587449040 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@H]([C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C2)C3=O ZINC000587449045 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C[C@@]4(C)[C@@H](CC[C@]4(O)[C@H](O)CO)[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]41)[C@@H](C2)C3=O ZINC000587450542 KG Annotated Mild COc1cc2c3c(c1)O[C@]1(C[C@@]4(C)[C@@H](CC[C@]4(O)[C@H](O)CO)[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]41)[C@@H](C2)C3=O ZINC000587450544 KG Annotated Mild COc1cc2c3c(c1)O[C@@]1(C(=O)CC([C@H]4Oc5cc(O)cc(O)c5C[C@H]4O)=Cc4c([C@H]5Oc6cc(O)cc(O)c6C[C@H]5O)cc(O)c(O)c41)[C@@H](C2)C3=O ZINC000587450712 KG Annotated Clean COc1cc2c3c(c1)O[C@]1(C(=O)CC([C@H]4Oc5cc(O)cc(O)c5C[C@H]4O)=Cc4c([C@H]5Oc6cc(O)cc(O)c6C[C@H]5O)cc(O)c(O)c41)[C@@H](C2)C3=O ZINC000587450713 KG Annotated Clean COc1cc2c3c(c1)O[C@@]1([C@@H](C2)C3=O)[C@H]2C=C(CO)[C@H]3OO[C@]34[C@@H](O)C(C)=C[C@@]41[C@H](C)C[C@@H]1[C@H]2C1(C)C ZINC000587451331 KG Annotated Reactive COc1cc2c3c(c1)O[C@]1([C@@H](C2)C3=O)[C@H]2C=C(CO)[C@H]3OO[C@]34[C@@H](O)C(C)=C[C@]14[C@H](C)C[C@@H]1[C@H]2C1(C)C ZINC000587451332 KG Annotated Reactive COc1cc2c3c(c1)O[C@](CO)([C@@]1(O)CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5C(=O)C[C@@]41C)[C@@H](C2)C3=O ZINC000587451816 KG Annotated Mild COc1cc2c3c(c1)O[C@@](CO)([C@@]1(O)CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5C(=O)C[C@@]41C)[C@@H](C2)C3=O ZINC000587451818 KG Annotated Mild COc1cc2c3c(c1)O[C@@](C)(c1ccc4c(c1)OCCOCCOCCOCCOCCO4)[C@@H](C2)C3=O ZINC000587452720 KG Annotated Anodyne COc1cc2c3c(c1)O[C@](C)(c1ccc4c(c1)OCCOCCOCCOCCOCCO4)[C@@H](C2)C3=O ZINC000587452723 KG Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4sc(Cl)cc4S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1)[C@@H](C2)C3=O ZINC000587452842 KG Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4sc(Cl)cc4S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1)[C@@H](C2)C3=O ZINC000587452845 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4sc(Cl)cc4S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1)[C@@H](C2)C3=O ZINC000587452846 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4sc(Cl)cc4S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1)[C@@H](C2)C3=O ZINC000587452848 KG Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)=C(c4ccc(O)cc4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587453879 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(O[C@@H]4O[C@H](COC(=O)/C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)=C(c4ccc(O)cc4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587453882 KG Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)=C(c4ccc(O)cc4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587453885 KG Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(O[C@@H]4O[C@H](COC(=O)/C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)=C(c4ccc(O)cc4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587453889 KG Annotated Anodyne COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@]6(C)[C@@H]5CC[C@]41C)[C@H](C2)C3=O ZINC000587457116 KG Annotated Anodyne COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@]6(C)[C@@H]5CC[C@@]41C)[C@H](C2)C3=O ZINC000587457120 KG Annotated Anodyne COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@@]6(C)[C@@H]5CC[C@]41C)[C@H](C2)C3=O ZINC000587457123 KG Annotated Anodyne COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@H]5CC=C6C[C@@H](O[C@H]7O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@@]6(C)[C@@H]5CC[C@@]41C)[C@H](C2)C3=O ZINC000587457128 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc3c(c(O)c2C(=O)c2c(O)cc4c(c21)O[C@H]1O[C@@]4(C)[C@H](O)[C@H](N(C)C)[C@@H]1O)[C@H](O[C@@H]1O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]1OC)C[C@@](C)(O)[C@@H]3C(=O)OC ZINC000587467605 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc3c(c(O)c2C(=O)c2c(O)cc4c(c21)O[C@H]1O[C@@]4(C)[C@H](O)[C@H](N(C)C)[C@@H]1O)[C@H](O[C@@H]1O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]1OC)C[C@](C)(O)[C@H]3C(=O)OC ZINC000587467615 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc3c(c(O)c2C(=O)c2c(O)cc4c(c21)O[C@H]1O[C@@]4(C)[C@H](O)[C@H](N(C)C)[C@@H]1O)[C@H](O[C@@H]1O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]1OC)C[C@](C)(O)[C@@H]3C(=O)OC ZINC000587467618 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc3c(c(O)c2C(=O)c2c(O)cc4c(c21)O[C@H]1O[C@@]4(C)[C@H](O)[C@H](N(C)C)[C@@H]1O)[C@H](O[C@@H]1O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]1OC)C[C@@](C)(O)[C@H]3C(=O)OC ZINC000587467624 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2c1cc(CN(CC(=O)O)CC(=O)O)c(O)c2O ZINC000587468580 KG Annotated Clean CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2c1cc(CN(CC(=O)O)CC(=O)O)c(O)c2O ZINC000587468584 KG Annotated Clean CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2cc(CN(CC(=O)O)CC(=O)O)c(O)c(O)c21 ZINC000587468669 KG Annotated Clean CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2cc(CN(CC(=O)O)CC(=O)O)c(O)c(O)c21 ZINC000587468675 KG Annotated Clean CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(cc3c(c2O)[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@](C)(O)[C@@H]3C(=O)OC)C(=O)c2c3c(cc(O)c21)[C@@]1(C)O[C@@H](O3)[C@H](O)[C@@H](N(C)C)[C@H]1O ZINC000587471557 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(cc3c(c2O)[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@](C)(O)[C@@H]3C(=O)OC)C(=O)c2c3c(cc(O)c21)[C@@]1(C)O[C@@H](O3)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000587471558 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(cc3c(c2O)[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@](C)(O)[C@@H]3C(=O)OC)C(=O)c2c3c(cc(O)c21)[C@@]1(C)O[C@@H](O3)[C@H](O)[C@H](N(C)C)[C@H]1O ZINC000587471559 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(cc3c(c2O)[C@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@](C)(O)[C@@H]3C(=O)OC)C(=O)c2c3c(cc(O)c21)[C@@]1(C)O[C@@H](O3)[C@H](O)[C@H](N(C)C)[C@@H]1O ZINC000587471560 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(N[C@H]3[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@](C)(O)[C@@]3(O)COC(=O)c3c(C)cccc3O)c1)CC2=O ZINC000587472186 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@](C)(c1cccc(N[C@H]3[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@](C)(O)[C@@]3(O)COC(=O)c3c(C)cccc3O)c1)CC2=O ZINC000587472187 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H](c1ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc1)CC2=O ZINC000587472278 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc1)CC2=O ZINC000587472279 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2c(O)c3c(c(O)c21)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587473142 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2c(O)c3c(c(O)c21)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587473146 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2c(O)c3c(c(O)c21)[C@@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C[C@](O)(C(C)=O)C3 ZINC000587473393 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2c(O)c3c(c(O)c21)[C@@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C[C@](O)(C(C)=O)C3 ZINC000587473394 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(C)C(C(C)(C)NC(=O)OCc2ccccc2)=N[C@@H]1C(=O)OC ZINC000587473913 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(C)C(C(C)(C)NC(=O)OCc2ccccc2)=N[C@H]1C(=O)OC ZINC000587473914 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(C)C(C(C)(C)NC(=O)OCc2ccccc2)=N[C@H]1C(=O)OC ZINC000587473916 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(C)C(C(C)(C)NC(=O)OCc2ccccc2)=N[C@@H]1C(=O)OC ZINC000587473918 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@](Cn1nnc(C(=O)OC)c1C(=O)OC)(c1ccc(OC)cc1)CC2=O ZINC000587476363 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](Cn1nnc(C(=O)OC)c1C(=O)OC)(c1ccc(OC)cc1)CC2=O ZINC000587476371 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@](CN1CCN(C(=O)OCC)CC1)(c1ccc(S(C)(=O)=O)cc1)CC2=O ZINC000587482561 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](CN1CCN(C(=O)OCC)CC1)(c1ccc(S(C)(=O)=O)cc1)CC2=O ZINC000587482580 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1c(N3CCN(C(=O)OCC)CC3)nc3ccccn3c1=O)CC2=O ZINC000587484423 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCN(C(=O)OCC)CC3)nc3ccccn3c1=O)CC2=O ZINC000587484424 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cccc(O)c2[C@H](O)[C@]2(O)[C@H](O)CC3=C(C(=O)C[C@H](C)C3)[C@@H]12 ZINC000587487304 KG Annotated Mild CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cccc(O)c2[C@H](O)[C@@]2(O)[C@@H]1C1=C(C[C@H](C)CC1=O)C[C@H]2O ZINC000587487328 KG Annotated Mild CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cccc(O)c2[C@H](O)[C@]2(O)[C@H](O)CC3=C(C(=O)C[C@@H](C)C3)[C@@H]12 ZINC000587487339 KG Annotated Mild CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cccc(O)c2[C@H](O)[C@@]2(O)[C@@H]1C1=C(C[C@@H](C)CC1=O)C[C@H]2O ZINC000587487347 KG Annotated Mild CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@@H]2C=C([C@H]3Oc4cc(O)cc(O)c4C(=O)[C@@H]3O)[C@H]3[C@H](CO[C@]31O)[C@H]2c1ccc(O)c(OC)c1 ZINC000587488916 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H]2C=C([C@H]3Oc4cc(O)cc(O)c4C(=O)[C@@H]3O)[C@H]3[C@H](CO[C@]31O)[C@H]2c1ccc(O)c(OC)c1 ZINC000587488917 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2sccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1 ZINC000587490231 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2sccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1 ZINC000587490243 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2sccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1 ZINC000587490246 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2sccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1 ZINC000587490250 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@](c1ccc(S(C)(=O)=O)c(C3=CCON3)c1C)(c1cnn(C)c1O)CC2=O ZINC000587490912 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](c1ccc(S(C)(=O)=O)c(C3=CCON3)c1C)(c1cnn(C)c1O)CC2=O ZINC000587490926 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2=O ZINC000587491232 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2=O ZINC000587491233 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@](CO)([C@@]1(O)CC[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)CC2=O ZINC000587491903 KG Annotated Mild CCCc1c(O)ccc2c1O[C@@](CO)([C@]1(O)CC[C@@H]3[C@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]31C)CC2=O ZINC000587491904 KG Annotated Mild CCCc1c(O)ccc2c1O[C@](CO)([C@]1(O)CC[C@@H]3[C@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]31C)CC2=O ZINC000587491905 KG Annotated Mild CCCc1c(O)ccc2c1O[C@](CO)([C@]1(O)CC[C@@H]3[C@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]31C)CC2=O ZINC000587491906 KG Annotated Mild CCCc1c(O)ccc2c1O[C@@](CO)([C@]1(O)CC[C@@H]3[C@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]31C)CC2=O ZINC000587491907 KG Annotated Mild CCCc1c(O)ccc2c1O[C@@](CO)([C@@]1(O)CC[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]31C)CC2=O ZINC000587491908 KG Annotated Mild CCCc1c(O)ccc2c1O[C@](C)(C[C@@H]1[C@@H](O)[C@H]3O[C@@H]4C=C(C)[C@@H](O)C[C@]4(COC(C)=O)[C@]1(C)[C@@]31CO1)CC2=O ZINC000587493239 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)(C[C@@H]1[C@@H](O)[C@H]3O[C@@H]4C=C(C)[C@@H](O)C[C@]4(COC(C)=O)[C@]1(C)[C@@]31CO1)CC2=O ZINC000587493246 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2=O ZINC000587493589 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2=O ZINC000587493596 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c1)CC2=O ZINC000587493598 KG Annotated Reactive CCCc1c(O)ccc2c1O[C@](C)(c1cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c1)CC2=O ZINC000587493601 KG Annotated Reactive CCCc1c(O)ccc2c1O[C@H]([C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O[C@@H](O)[C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O)CC2=O ZINC000587493635 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H]([C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O[C@@H](O)[C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O)CC2=O ZINC000587493637 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H]([C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O[C@H](O)[C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O)CC2=O ZINC000587493640 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@H]([C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O[C@H](O)[C@H]1O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]1O)CC2=O ZINC000587493641 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc1)CC2=O ZINC000587494010 KG Annotated Reactive CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc1)CC2=O ZINC000587494011 KG Annotated Reactive CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1 ZINC000587494050 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1 ZINC000587494058 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@H]1C(=O)Nc1ccccn1 ZINC000587494061 KG Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ccccn1 ZINC000587494064 KG Annotated Anodyne O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O ZINC000587501061 KG Annotated Clean O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O ZINC000587501070 KG Annotated Clean O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587502914 KG Annotated Clean O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587502917 KG Annotated Clean Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587509335 KG Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587509340 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc4c(c3)OCO4)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC ZINC000587517328 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc4c(c3)OCO4)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC ZINC000587517329 KG Annotated Anodyne COC(=O)[C@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 ZINC000587517666 KG Annotated Anodyne COC(=O)[C@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 ZINC000587517667 KG Annotated Anodyne COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 ZINC000587517668 KG Annotated Anodyne COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 ZINC000587517669 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc(OC)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC ZINC000587518003 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC ZINC000587518004 KG Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cc(C(=O)O)[nH]c1-2 ZINC000587524697 KG Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cc(C(=O)O)[nH]c1-2 ZINC000587524700 KG Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C(=O)c1cc(C(=O)O)[nH]c1-2 ZINC000587528411 KG Annotated Anodyne O=C(O)c1cc(C(=O)O)c2c(n1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C(=O)c1cc(C(=O)O)[nH]c1-2 ZINC000587528412 KG Annotated Anodyne C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587529308 KG Annotated Mild C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)[C@]1(CO)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587529309 KG Annotated Mild C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@]2(O)[C@@]1(CO)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587529310 KG Annotated Mild C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)[C@@]1(CO)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587529311 KG Annotated Mild C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@]2(O)[C@]1(CO)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587529312 KG Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587529313 KG Annotated Mild CN1[C@@H](C(=O)Nc2ccc(O)cn2)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O ZINC000587530734 KG Annotated Anodyne CN1[C@@H](C(=O)Nc2ccc(O)cn2)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O ZINC000587530739 KG Annotated Anodyne CN1[C@H](C(=O)Nc2ccc(O)cn2)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O ZINC000587530741 KG Annotated Anodyne CN1[C@H](C(=O)Nc2ccc(O)cn2)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O ZINC000587530746 KG Annotated Anodyne CN1[C@@H](C(=O)Nc2ccccn2)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O ZINC000587531639 KG Annotated Anodyne CN1[C@@H](C(=O)Nc2ccccn2)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O ZINC000587531648 KG Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O ZINC000587531651 KG Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O ZINC000587531652 KG Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587534323 KG Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587534331 KG Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)[C@@]2(C)[C@@]12CO2 ZINC000587536679 KG Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)[C@@]2(C)[C@@]12CO2 ZINC000587536682 KG Annotated Anodyne CN(C)C(=O)CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 ZINC000587550119 KG Annotated Anodyne CN(C)C(=O)CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 ZINC000587550125 KG Annotated Anodyne CN(C)C(=O)CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Br)ccc21 ZINC000587550127 KG Annotated Anodyne CN(C)C(=O)CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Br)ccc21 ZINC000587550128 KG Annotated Anodyne CCCC[C@@H](C)/C=C(C)/C=C(/C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)N[C@@H]2C(=O)Cc3cc4c(O)nc(O)nc4nc32)[C@@H]2O[C@@H]2C1=O ZINC000587554087 KG Annotated Mild CCCC[C@@H](C)/C=C(C)/C=C(/C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C\C(=O)N[C@@H]2C(=O)Cc3cc4c(O)nc(O)nc4nc32)[C@@H]2O[C@@H]2C1=O ZINC000587554100 KG Annotated Mild CCCC[C@@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C\C(=O)N[C@@H]2C(=O)Cc3cc4c(O)nc(O)nc4nc32)[C@@H]2O[C@@H]2C1=O ZINC000587554103 KG Annotated Mild CCCC[C@@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)N[C@@H]2C(=O)Cc3cc4c(O)nc(O)nc4nc32)[C@@H]2O[C@@H]2C1=O ZINC000587554105 KG Annotated Mild O=C(O)[C@@H]1[C@@H]2c3cc4c(O)nc(O)nc4nc3C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587556712 KG Annotated Anodyne O=C(O)[C@@H]1[C@@H]2c3cc4c(O)nc(O)nc4nc3C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587556721 KG Annotated Anodyne O=C(O)[C@@H]1[C@H]2c3cc4c(O)nc(O)nc4nc3C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587556725 KG Annotated Anodyne O=C(O)[C@@H]1[C@H]2c3cc4c(O)nc(O)nc4nc3C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587556727 KG Annotated Anodyne O=C(O)[C@@H]1[C@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587558815 KG Annotated Anodyne O=C(O)[C@@H]1[C@@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587558818 KG Annotated Anodyne O=C(O)[C@@H]1[C@@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587558819 KG Annotated Anodyne O=C(O)[C@@H]1[C@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587558820 KG Annotated Anodyne O=C(O)[C@@H]1[C@H]2Cc3cc4c(O)nc(O)nc4nc3C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587559284 KG Annotated Anodyne O=C(O)[C@@H]1[C@@H]2Cc3cc4c(O)nc(O)nc4nc3C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587559285 KG Annotated Anodyne O=C(O)[C@@H]1[C@@H]2Cc3cc4c(O)nc(O)nc4nc3C[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587559286 KG Annotated Anodyne O=C(O)[C@@H]1[C@H]2Cc3cc4c(O)nc(O)nc4nc3C[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587559287 KG Annotated Anodyne O=C(O)[C@@H]1[C@H]2Cc3nc4nc(O)nc(O)c4cc3[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587559513 KG Annotated Anodyne O=C(O)[C@@H]1[C@H]2Cc3nc4nc(O)nc(O)c4cc3[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587559515 KG Annotated Anodyne O=C(O)[C@@H]1[C@@H]2Cc3nc4nc(O)nc(O)c4cc3[C@@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587559517 KG Annotated Anodyne O=C(O)[C@@H]1[C@@H]2Cc3nc4nc(O)nc(O)c4cc3[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000587559518 KG Annotated Anodyne CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1c1cc2c(O)nc(O)nc2nc1[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000587560213 KG Annotated Anodyne CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C ZINC000587561009 KG Annotated Anodyne COC(=O)[C@@H]1CC2=Cc3nc4nc(O)nc(O)c4cc3C[C@]2(C)[C@@H]2[C@@H]1[C@@H]1CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]2O ZINC000587562466 KG Annotated Anodyne CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1-c1ccc2c(O)nc(O)nc2n1 ZINC000587562944 KG Annotated Anodyne COC(=O)[C@@H]1CC2=Cc3nc4nc(O)nc(O)c4cc3C[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@]24CCC(=O)O4)[C@H]13 ZINC000587563035 KG Annotated Anodyne COC(=O)[C@@H]1CC2=Cc3nc4nc(O)nc(O)c4cc3C[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 ZINC000587563037 KG Annotated Anodyne CCOC(=O)CCOCCCOCCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 ZINC000587567299 KG Annotated Anodyne CCOC(=O)CCOCCCOCCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587567359 KG Annotated Anodyne CCOC(=O)CCOCCCOCCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 ZINC000587568474 KG Annotated Anodyne O=C(O)CCOCCOCCOCCOCCNC(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 ZINC000587569735 KG Annotated Anodyne O=C(O)CCOCCOCCOCCOCCNC(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 ZINC000587569737 KG Annotated Anodyne O=C(O)CCOCCOCCOCCOCCNC(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 ZINC000587569740 KG Annotated Anodyne O=C(O)CCOCCOCCOCCOCCNC(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 ZINC000587569742 KG Annotated Anodyne CCOC(=O)CCOCCCOCCc1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 ZINC000587569918 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587573427 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587573431 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587573432 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587573433 KG Annotated Anodyne O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587574859 KG Annotated Clean O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587574861 KG Annotated Clean O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587574864 KG Annotated Clean O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O ZINC000587574867 KG Annotated Clean O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587574889 KG Annotated Clean O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587574891 KG Annotated Clean O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587574894 KG Annotated Clean O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587574895 KG Annotated Clean Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587575024 KG Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587575025 KG Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587575028 KG Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587575031 KG Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@]1(Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C3=O ZINC000587575794 KG Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@]1(Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C3=O ZINC000587575795 KG Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@@]1(Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C3=O ZINC000587575796 KG Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@@]1(Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C3=O ZINC000587575797 KG Annotated Anodyne CCOC(=O)C[C@]1(COCCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587580397 KG Annotated Anodyne CCOC(=O)C[C@@]1(COCCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587580401 KG Annotated Anodyne CCOC(=O)C[C@@]1(COCCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587580404 KG Annotated Anodyne CCOC(=O)C[C@]1(COCCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587580406 KG Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@@]31Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587580950 KG Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@@]31Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587580951 KG Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@]31Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587580952 KG Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@]31Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587580954 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587581806 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587581807 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587581808 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587581809 KG Annotated Anodyne COC(=O)C[C@@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587582336 KG Annotated Mild COC(=O)C[C@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587582337 KG Annotated Mild COC(=O)C[C@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587582338 KG Annotated Mild COC(=O)C[C@@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587582339 KG Annotated Mild COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587582512 KG Annotated Anodyne COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587582513 KG Annotated Anodyne COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587582514 KG Annotated Anodyne COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587582515 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc(OC)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587583432 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587583433 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc(OC)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587583434 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587583435 KG Annotated Anodyne CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O ZINC000587583891 KG Annotated Anodyne CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O ZINC000587583892 KG Annotated Anodyne CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O ZINC000587583893 KG Annotated Anodyne CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O ZINC000587583894 KG Annotated Anodyne CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587584090 KG Annotated Anodyne CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587584091 KG Annotated Anodyne CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587584092 KG Annotated Anodyne CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587584093 KG Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1 ZINC000587585088 KG Annotated Clean O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1 ZINC000587585092 KG Annotated Clean O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1 ZINC000587585094 KG Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1 ZINC000587585096 KG Annotated Clean CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587585965 KG Annotated Anodyne CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587585966 KG Annotated Anodyne CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587585967 KG Annotated Anodyne CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587585968 KG Annotated Anodyne Cc1cccn2c(=O)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3CCC(C(N)=O)CC3)nc12 ZINC000587591453 KG Annotated Anodyne Cc1cccn2c(=O)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(N3CCC(C(N)=O)CC3)nc12 ZINC000587591462 KG Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(N3CCC(C(N)=O)CC3)nc12 ZINC000587591464 KG Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(N3CCC(C(N)=O)CC3)nc12 ZINC000587591467 KG Annotated Anodyne COC(=O)C(=O)C[C@@]1(c2ccc(N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587595119 KG Annotated Anodyne COC(=O)C(=O)C[C@]1(c2ccc(N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587595122 KG Annotated Anodyne COC(=O)C(=O)C[C@]1(c2ccc(N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587595124 KG Annotated Anodyne COC(=O)C(=O)C[C@@]1(c2ccc(N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587595125 KG Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O ZINC000587595832 KG Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C[C@H]1NCCC[C@H]1O)Cn1cnc2ccccc2c1=O ZINC000587595836 KG Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C[C@@H]1NCCC[C@H]1O)Cn1cnc2ccccc2c1=O ZINC000587595837 KG Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C[C@@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O ZINC000587595838 KG Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587605471 KG Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587605472 KG Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587605473 KG Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587605474 KG Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CC1=C3c4ccc(O)c(O)c4OC[C@@]3(O)CC1=CC2=O ZINC000587605605 KG Annotated Mild O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CC1=C3c4ccc(O)c(O)c4OC[C@]3(O)CC1=CC2=O ZINC000587605606 KG Annotated Mild O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CC1=C3c4ccc(O)c(O)c4OC[C@]3(O)CC1=CC2=O ZINC000587605607 KG Annotated Mild O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CC1=C3c4ccc(O)c(O)c4OC[C@@]3(O)CC1=CC2=O ZINC000587605608 KG Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@]1(O)[C@H](O)c3c(O)cccc3[C@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[C@H]21 ZINC000587605991 KG Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@@]1(O)[C@H]2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccc(O)c2[C@H]1O ZINC000587605992 KG Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@]1(O)[C@H](O)c3c(O)cccc3[C@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[C@H]21 ZINC000587605993 KG Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@@]1(O)[C@H]2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccc(O)c2[C@H]1O ZINC000587605994 KG Annotated Mild Cc1c([C@]2(c3cnn(C)c3O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587606659 KG Annotated Anodyne Cc1c([C@@]2(c3cnn(C)c3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587606662 KG Annotated Anodyne Cc1c([C@@]2(c3cnn(C)c3O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587606663 KG Annotated Anodyne Cc1c([C@]2(c3cnn(C)c3O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587606665 KG Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O[C@@H](O)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O ZINC000587606813 KG Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O[C@H](O)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O ZINC000587606814 KG Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O[C@@H](O)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O ZINC000587606815 KG Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O[C@H](O)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O ZINC000587606816 KG Annotated Anodyne CCOC(=O)C[C@@]1(c2cccc(S(=O)(=O)N(C)C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587607364 KG Annotated Anodyne CCOC(=O)C[C@]1(c2cccc(S(=O)(=O)N(C)C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587607365 KG Annotated Anodyne CCOC(=O)C[C@@]1(c2cccc(S(=O)(=O)N(C)C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587607366 KG Annotated Anodyne CCOC(=O)C[C@]1(c2cccc(S(=O)(=O)N(C)C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587607367 KG Annotated Anodyne O=C(O)CC[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587607773 KG Annotated Anodyne O=C(O)CC[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587607781 KG Annotated Anodyne O=C(O)CC[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587607782 KG Annotated Anodyne O=C(O)CC[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587607784 KG Annotated Anodyne C[C@@]1(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587607804 KG Annotated Reactive C[C@]1(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587607807 KG Annotated Reactive C[C@]1(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587607808 KG Annotated Reactive C[C@@]1(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587607809 KG Annotated Reactive C[C@@]1(c2cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587607810 KG Annotated Reactive C[C@]1(c2cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587607812 KG Annotated Reactive C[C@]1(c2cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587607816 KG Annotated Reactive C[C@@]1(c2cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587607821 KG Annotated Reactive CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N(C)C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587608152 KG Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587608153 KG Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N(C)C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587608154 KG Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587608155 KG Annotated Anodyne CCOC(=O)N1CCN(C[C@]2(c3ccc(S(C)(=O)=O)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587608958 KG Annotated Anodyne CCOC(=O)N1CCN(C[C@@]2(c3ccc(S(C)(=O)=O)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587608967 KG Annotated Anodyne CCOC(=O)N1CCN(C[C@@]2(c3ccc(S(C)(=O)=O)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 ZINC000587608969 KG Annotated Anodyne CCOC(=O)N1CCN(C[C@]2(c3ccc(S(C)(=O)=O)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 ZINC000587608971 KG Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2S1(=O)=O ZINC000587610346 KG Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2S1(=O)=O ZINC000587610358 KG Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2S1(=O)=O ZINC000587610360 KG Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2S1(=O)=O ZINC000587610363 KG Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 ZINC000587610462 KG Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 ZINC000587610472 KG Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 ZINC000587610476 KG Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 ZINC000587610479 KG Annotated Anodyne C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587610528 KG Annotated Mild C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587610529 KG Annotated Mild C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587610530 KG Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587610531 KG Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587610532 KG Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587610533 KG Annotated Mild C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587610534 KG Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587610535 KG Annotated Mild CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[C@@]2(C)[C@@]12CO2 ZINC000587610930 KG Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[C@@]2(C)[C@@]12CO2 ZINC000587610937 KG Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[C@@]2(C)[C@@]12CO2 ZINC000587610941 KG Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[C@@]2(C)[C@@]12CO2 ZINC000587610948 KG Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587613246 KG Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587613250 KG Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587613251 KG Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587613253 KG Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12[C@H](Br)CS(=O)(=O)C[C@@H]2Br ZINC000587614085 KG Annotated Reactive O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12[C@H](Br)CS(=O)(=O)C[C@H]2Br ZINC000587614091 KG Annotated Reactive O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12[C@@H](Br)CS(=O)(=O)C[C@@H]2Br ZINC000587614094 KG Annotated Reactive O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12[C@H](Br)CS(=O)(=O)C[C@@H]2Br ZINC000587614096 KG Annotated Reactive CN1[C@H](C(=O)Nc2ccccn2)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2sccc2S1(=O)=O ZINC000587615899 KG Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2sccc2S1(=O)=O ZINC000587615900 KG Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2sccc2S1(=O)=O ZINC000587615901 KG Annotated Anodyne CN1[C@H](C(=O)Nc2ccccn2)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2sccc2S1(=O)=O ZINC000587615902 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3cccs3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587616277 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3cccs3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587616278 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3cccs3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587616279 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3cccs3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C(=O)OC ZINC000587616280 KG Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587617987 KG Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587617988 KG Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587617990 KG Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@@H](c1cc(O)c(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587617991 KG Annotated Clean COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(S(=O)(=O)N(C)C)c2c1 ZINC000587619878 KG Annotated Bother COC(=O)C(=O)c1c(-c2cc(C)on2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620184 KG Annotated Bother CCn1ccc(C(=O)c2c(C(=O)OC)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)n1 ZINC000587620194 KG Annotated Bother COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1c(C)nn(C)c1C ZINC000587620203 KG Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)(C)C)c(-n3cc(C(=O)O)nn3)c2c1 ZINC000587620251 KG Annotated Bother CCn1cc(C(=O)c2c(C(=O)OC)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cn1 ZINC000587620433 KG Annotated Bother CCOC(=O)c1nnn(-c2c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c1C(=O)OCC ZINC000587620445 KG Annotated Bother COC(=O)C(=O)c1c(-c2c(C)nn(C)c2C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587620468 KG Annotated Bother COC(=O)c1nnn(-c2c(-c3ccc4c(c3)OCO4)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c1C(=O)OC ZINC000587620469 KG Annotated Bother COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1N1C(=O)c2ccccc2C1=O ZINC000587620711 KG Annotated Bother COC(=O)C1CCN(C(=O)c2c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)CC1 ZINC000587620733 KG Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cn(C)nc3C)c(CN3CCOCC3)c2c1 ZINC000587620747 KG Annotated Bother CCn1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)C(=O)OC)n1 ZINC000587620769 KG Annotated Bother COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1ccncc1 ZINC000587620784 KG Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3N)c([C@H](N)C(=O)O)c2c1 ZINC000587620909 KG Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3N)c([C@@H](N)C(=O)O)c2c1 ZINC000587620910 KG Annotated Bother COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1cccnc1 ZINC000587620932 KG Annotated Bother CCn1cc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)C(=O)OC)cn1 ZINC000587620945 KG Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cnn(C)c3)c(C(=O)c3cnn(C)c3)c2c1 ZINC000587620969 KG Annotated Bother COC(=O)C(=O)c1c(-c2cccnc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621003 KG Annotated Bother CCn1nccc1C(=O)c1c(C(=O)OC)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621022 KG Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-n3c(=O)oc(=O)c4ccccc43)c2c1 ZINC000587621134 KG Annotated Bother CCCn1cnc2c1c(=O)n(CCCc1c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc13)c(=O)n2C ZINC000587621142 KG Annotated Bother CCn1nccc1-c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)C(=O)OC ZINC000587621143 KG Annotated Bother COC(=O)C(=O)c1c(-c2ccncc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 ZINC000587621524 KG Annotated Bother COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1cc(C)on1 ZINC000587621634 KG Annotated Bother COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccnn3C)c(C(=O)c3ccnn3C)c2c1 ZINC000587621712 KG Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1[nH]c2c(c(Br)cc4n[nH]cc42)c1O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587622591 KG Annotated Clean COC(=O)c1nnn(-c2c(-c3ccc4c(c3)OCO4)[nH]c3c2c(Br)cc2n[nH]cc23)c1C(=O)OC ZINC000587623100 KG Annotated Anodyne CCCCCc1c(CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O)[nH]c2ccc(S(C)(=O)=O)cc12 ZINC000587650757 KG Annotated Anodyne C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(NOCC(=O)O)=CC[C@@]43C)[C@@H]1CC[C@]2(O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1O ZINC000587650930 KG Annotated Anodyne CCCCCCc1[nH]c2ccc(S(C)(=O)=O)cc2c1CCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O ZINC000587651016 KG Annotated Anodyne O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)n1ncc2ccc(Cl)cc2c1=O ZINC000587652894 KG Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)n1ncc2ccc(Cl)cc2c1=O ZINC000587654288 KG Annotated Anodyne COCCn1cnc2c1c(=O)n(CC(=O)n1nc(-c3ccccc3)c3cc(F)c(F)cc3c1=O)c(=O)n2Cc1ccccc1 ZINC000587656737 KG Annotated Anodyne Cc1nn(Cn2ccc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2)c(C)c1[N+](=O)[O-] ZINC000587657402 KG Annotated Bother CCn1cnc2c1c(=O)n(CC(=O)n1nc(-c3ccccc3)c3cc(F)c(F)cc3c1=O)c(=O)n2Cc1ccccc1 ZINC000587657502 KG Annotated Anodyne O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000587657660 KG Annotated Bother O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O ZINC000587659235 KG Annotated Anodyne O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O ZINC000587660932 KG Annotated Anodyne CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)C2)c(C)n1 ZINC000587661637 KG Annotated Anodyne CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)C2)c(C)n1 ZINC000587661638 KG Annotated Anodyne CCn1cnc2c1c(=O)n(CC(=O)n1nc(-c3ccc(F)cc3)c3ccccc3c1=O)c(=O)n2Cc1ccccc1 ZINC000587662014 KG Annotated Anodyne O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000587662339 KG Annotated Bother CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cn(C)c(=O)n(C)c3=O)c(=O)c3ccccc23)c(O)c1 ZINC000587663585 KG Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3nc(C(=O)NN)c(Cl)c(N)c3Cl)c(=O)c3ccccc23)c(O)c1 ZINC000587664427 KG Annotated Reactive CCCCN(CCCC)c1ccc(-c2nn(C(=O)CSc3nn(C)c(=O)n(C)c3=O)c(=O)c3ccccc23)c(O)c1 ZINC000587665689 KG Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)Cn3c(=O)c4c(ncn4CCOC)n(Cc4ccccc4)c3=O)c(=O)c3ccccc23)c(O)c1 ZINC000587666557 KG Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587667081 KG Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587667089 KG Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)Cn3c(O)nc4ccccc4c3=O)c(=O)c3ccccc23)c(O)c1 ZINC000587667094 KG Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)CCCCN3C(=O)CN(C)C3=O)c(=O)c3ccccc23)c(O)c1 ZINC000587667140 KG Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)C3CCN(S(=O)(=O)CC)CC3)c(=O)c3ccccc23)c(O)c1 ZINC000587667168 KG Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H]3CN(S(C)(=O)=O)CCO3)c(=O)c3ccccc23)c(O)c1 ZINC000587667269 KG Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H]3CN(S(C)(=O)=O)CCO3)c(=O)c3ccccc23)c(O)c1 ZINC000587667271 KG Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)NC4CC4)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587667495 KG Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CCCN(S(=O)(=O)CC)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587667509 KG Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CCCN(S(=O)(=O)CC)C3)c(=O)c3ccccc23)c(O)c1 ZINC000587667510 KG Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)CS(=O)(=O)Cn3cc(Cl)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587667720 KG Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)CCn3cc([N+](=O)[O-])c(OC)n3)c(=O)c3ccccc23)c(O)c1 ZINC000587667890 KG Annotated Bother CCN(CC)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 ZINC000587667957 KG Annotated Bother CCOc1ccc(-c2nn(C(=O)c3cc(Cl)cc(C(=O)NN)n3)c(=O)c3ccccc23)cc1OCC ZINC000587668165 KG Annotated Reactive CCOc1ccc(-c2nn(C(=O)[C@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)c(=O)c3ccccc23)cc1OCC ZINC000587668543 KG Annotated Anodyne CCOc1ccc(-c2nn(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)c(=O)c3ccccc23)cc1OCC ZINC000587668547 KG Annotated Anodyne CCOc1ccc(-c2nn(C(=O)CS(=O)(=O)Cn3cc(Cl)cn3)c(=O)c3ccccc23)cc1OCC ZINC000587668564 KG Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c(=O)c3ccccc23)c(O)c1 ZINC000587668762 KG Annotated Anodyne CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCOCC4)cn3)c(=O)c3ccccc23)cc1OCC ZINC000587669060 KG Annotated Anodyne CCOc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])c(=O)c3ccccc23)cc1OCC ZINC000587669156 KG Annotated Bother CCOc1ccc(-c2nn(C(=O)CN3CCN(c4ncccn4)CC3)c(=O)c3ccccc23)cc1OCC ZINC000587669227 KG Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)CCSSCCC(=O)NN)c(=O)c3ccccc23)c(O)c1 ZINC000587669929 KG Annotated Reactive CCOc1ccc(-c2nn(-c3ncccc3S(=O)(=O)N3CCOCC3)c(=O)c3ccccc23)cc1OCC ZINC000587670136 KG Annotated Anodyne CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCC[C@H](C(=O)NN)C4)cc3)c(=O)c3ccccc23)cc1OCC ZINC000587670385 KG Annotated Reactive CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCC[C@@H](C(=O)NN)C4)cc3)c(=O)c3ccccc23)cc1OCC ZINC000587670389 KG Annotated Reactive CCN(CC)c1ccc(-c2nn(-c3ncccc3S(=O)(=O)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 ZINC000587671163 KG Annotated Anodyne CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCOCC4)cn3)c(=O)c3ccccc23)c(O)c1 ZINC000587671423 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1 ZINC000587683398 KG Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1 ZINC000587683399 KG Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1 ZINC000587683400 KG Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1 ZINC000587683401 KG Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1 ZINC000587684048 KG Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1 ZINC000587684049 KG Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1 ZINC000587684050 KG Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2c(O)nc(=O)n(Cc3ccccc3)c2N)N1 ZINC000587684051 KG Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N1 ZINC000587684670 KG Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N1 ZINC000587684672 KG Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N1 ZINC000587684674 KG Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N1 ZINC000587684677 KG Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N1 ZINC000587685401 KG Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N1 ZINC000587685402 KG Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N1 ZINC000587685403 KG Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)N1 ZINC000587685406 KG Annotated Reactive COCCNC(=O)C1=C(N)Oc2ccc(Cl)cc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587697069 KG Annotated Anodyne COCCNC(=O)C1=C(N)Oc2ccc(Cl)cc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587697070 KG Annotated Anodyne COCCNC(=O)C1=C(N)Oc2ccc(Cl)cc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587697071 KG Annotated Anodyne COCCNC(=O)C1=C(N)Oc2ccc(Cl)cc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587697072 KG Annotated Anodyne COCCNC(=O)C1=C(N)Oc2ccc(Cl)cc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587697746 KG Annotated Anodyne COCCNC(=O)C1=C(N)Oc2ccc(Cl)cc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587697750 KG Annotated Anodyne COCCNC(=O)C1=C(N)Oc2ccc(Cl)cc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587697754 KG Annotated Anodyne COCCNC(=O)C1=C(N)Oc2ccc(Cl)cc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587697758 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(Cl)=C(NCCN1CCOCC1)C(=O)c1ncccc12 ZINC000587703075 KG Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Cl)=C(NCCN1CCOCC1)C(=O)c1ncccc12 ZINC000587703080 KG Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Cl)=C(NCCN1CCOCC1)C(=O)c1ncccc12 ZINC000587703083 KG Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(Cl)=C(NCCN1CCOCC1)C(=O)c1ncccc12 ZINC000587703085 KG Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(NCCN1CCOCC1)=C(Cl)C(=O)c1cccnc12 ZINC000587704169 KG Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(NCCN1CCOCC1)=C(Cl)C(=O)c1cccnc12 ZINC000587704170 KG Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(NCCN1CCOCC1)=C(Cl)C(=O)c1cccnc12 ZINC000587704171 KG Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(NCCN1CCOCC1)=C(Cl)C(=O)c1cccnc12 ZINC000587704172 KG Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(Cl)=C(NCCN1CCOCC1)C(=O)c1ncccc12 ZINC000587704609 KG Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Cl)=C(NCCN1CCOCC1)C(=O)c1ncccc12 ZINC000587704610 KG Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Cl)=C(NCCN1CCOCC1)C(=O)c1ncccc12 ZINC000587704611 KG Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(Cl)=C(NCCN1CCOCC1)C(=O)c1ncccc12 ZINC000587704612 KG Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(NCCN1CCOCC1)=C(Cl)C(=O)c1cccnc12 ZINC000587708585 KG Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(NCCN1CCOCC1)=C(Cl)C(=O)c1cccnc12 ZINC000587708586 KG Annotated Mild C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(NCCN1CCOCC1)=C(Cl)C(=O)c1cccnc12 ZINC000587708587 KG Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(NCCN1CCOCC1)=C(Cl)C(=O)c1cccnc12 ZINC000587708588 KG Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)([C@@H]2C(=O)[C@@H](O)C[C@@H](O)C2=O)N1 ZINC000587709904 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)(C2C(=O)[C@H](O)C[C@@H](O)C2=O)N1 ZINC000587709905 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)([C@@H]2C(=O)[C@@H](O)C[C@@H](O)C2=O)N1 ZINC000587709906 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)(C2C(=O)[C@@H](O)C[C@H](O)C2=O)N1 ZINC000587709907 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)(C2C(=O)[C@H](O)C[C@@H](O)C2=O)N1 ZINC000587710236 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)([C@@H]2C(=O)[C@@H](O)C[C@@H](O)C2=O)N1 ZINC000587710237 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)(C2C(=O)[C@@H](O)C[C@H](O)C2=O)N1 ZINC000587710238 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(S(C)(=O)=O)c(COCC(F)(F)F)c2Cl)([C@@H]2C(=O)[C@@H](O)C[C@@H](O)C2=O)N1 ZINC000587710239 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C(C(=O)NCc1ccc(F)cc1F)=CN1C[C@@H]3OCC[C@@H](C)N3C(=O)[C@@H]12 ZINC000587725060 KG Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C(C(=O)NCc1ccc(F)cc1F)=CN1C[C@@H]3OCC[C@@H](C)N3C(=O)[C@H]12 ZINC000587725061 KG Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C(C(=O)NCc1ccc(F)cc1F)=CN1C[C@@H]3OCC[C@@H](C)N3C(=O)[C@@H]12 ZINC000587725062 KG Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C(C(=O)NCc1ccc(F)cc1F)=CN1C[C@@H]3OCC[C@@H](C)N3C(=O)[C@H]12 ZINC000587725063 KG Annotated Mild C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCNCC2)c3OC[C@@H]1C ZINC000587725400 KG Annotated Clean C[C@H]1COc2c(N3CCNCC3)c(F)cc3c2N1C=C(C(=O)O)[C@]31N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587725401 KG Annotated Clean C[C@H]1COc2c(N3CCNCC3)c(F)cc3c2N1C=C(C(=O)O)[C@@]31N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587725402 KG Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCNCC2)c3OC[C@@H]1C ZINC000587725403 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCNCC2)c3OC[C@H]1C ZINC000587725404 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCNCC2)c3OC[C@H]1C ZINC000587725405 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C(C(=O)NCc1ccc(F)cc1F)=CN1C[C@@H]3OCC[C@@H](C)N3C(=O)[C@H]12 ZINC000587725472 KG Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C(C(=O)NCc1ccc(F)cc1F)=CN1C[C@@H]3OCC[C@@H](C)N3C(=O)[C@H]12 ZINC000587725473 KG Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C(C(=O)NCc1ccc(F)cc1F)=CN1C[C@@H]3OCC[C@@H](C)N3C(=O)[C@@H]12 ZINC000587725474 KG Annotated Mild C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C(C(=O)NCc1ccc(F)cc1F)=CN1C[C@@H]3OCC[C@@H](C)N3C(=O)[C@@H]12 ZINC000587725475 KG Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@@H]1C(=O)N3[C@H](CN1C=C2C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C ZINC000587725916 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@H]1C(=O)N3[C@H](CN1C=C2C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C ZINC000587725917 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@@H]1C(=O)N3[C@H](CN1C=C2C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C ZINC000587725918 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@H]1C(=O)N3[C@H](CN1C=C2C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C ZINC000587725919 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@H]1C(=O)N3[C@H](CN1C=C2C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C ZINC000587726134 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@H]1C(=O)N3[C@H](CN1C=C2C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C ZINC000587726135 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@@H]1C(=O)N3[C@H](CN1C=C2C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C ZINC000587726136 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@@H]1C(=O)N3[C@H](CN1C=C2C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C ZINC000587726137 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCNCC2)c3OC[C@@H]1C ZINC000587726713 KG Annotated Clean C[C@H]1COc2c(N3CCNCC3)c(F)cc3c2N1C=C(C(=O)O)[C@]31N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587726716 KG Annotated Clean C[C@H]1COc2c(N3CCNCC3)c(F)cc3c2N1C=C(C(=O)O)[C@@]31N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587726719 KG Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCNCC2)c3OC[C@@H]1C ZINC000587726722 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCNCC2)c3OC[C@H]1C ZINC000587726725 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCNCC2)c3OC[C@H]1C ZINC000587726728 KG Annotated Clean CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCNCC3)nc21 ZINC000587726740 KG Annotated Anodyne CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCNCC3)nc21 ZINC000587726782 KG Annotated Anodyne CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCNCC3)nc21 ZINC000587726785 KG Annotated Anodyne CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)c(N3CCNCC3)nc21 ZINC000587726788 KG Annotated Anodyne CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCNCC3)nc21 ZINC000587726804 KG Annotated Anodyne CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCNCC3)nc21 ZINC000587726805 KG Annotated Anodyne CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCNCC3)nc21 ZINC000587726806 KG Annotated Anodyne CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)c(N3CCNCC3)nc21 ZINC000587726807 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OCN1C ZINC000587727914 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OCN1C ZINC000587727922 KG Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OCN1C ZINC000587727926 KG Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OCN1C ZINC000587727928 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OCN1C ZINC000587730198 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OCN1C ZINC000587730199 KG Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OCN1C ZINC000587730204 KG Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN1c3c2cc(F)c(N2CCN(C)CC2)c3OCN1C ZINC000587730209 KG Annotated Clean COC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587732880 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587732881 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587732882 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587732883 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587737376 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587737380 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc(F)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587737383 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587737386 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cc(CN(CC(=O)O)CC(=O)O)c(O)c(O)c12 ZINC000587741187 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cc(CN(CC(=O)O)CC(=O)O)c(O)c(O)c12 ZINC000587741192 KG Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1cc(CN(CC(=O)O)CC(=O)O)c(O)c(O)c12 ZINC000587741196 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1cc(CN(CC(=O)O)CC(=O)O)c(O)c(O)c12 ZINC000587741201 KG Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c2cc(CN(CC(=O)O)CC(=O)O)c(O)c1O ZINC000587741709 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c2cc(CN(CC(=O)O)CC(=O)O)c(O)c1O ZINC000587741712 KG Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c2cc(CN(CC(=O)O)CC(=O)O)c(O)c1O ZINC000587741716 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c2cc(CN(CC(=O)O)CC(=O)O)c(O)c1O ZINC000587741721 KG Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1cc(CN(CC(=O)O)CC(=O)O)c(O)c(O)c12 ZINC000587742598 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1cc(CN(CC(=O)O)CC(=O)O)c(O)c(O)c12 ZINC000587742600 KG Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1cc(CN(CC(=O)O)CC(=O)O)c(O)c(O)c12 ZINC000587742602 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1cc(CN(CC(=O)O)CC(=O)O)c(O)c(O)c12 ZINC000587742605 KG Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c2cc(CN(CC(=O)O)CC(=O)O)c(O)c1O ZINC000587742723 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c2cc(CN(CC(=O)O)CC(=O)O)c(O)c1O ZINC000587742726 KG Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c2cc(CN(CC(=O)O)CC(=O)O)c(O)c1O ZINC000587742729 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c2cc(CN(CC(=O)O)CC(=O)O)c(O)c1O ZINC000587742731 KG Annotated Clean Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587742994 KG Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587743000 KG Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587743002 KG Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587743004 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3Oc4cccc(C(=O)O)c4N=C3C(C(=O)O)=C2N)N1 ZINC000587744640 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3Oc4cccc(C(=O)O)c4N=C3C(C(=O)O)=C2N)N1 ZINC000587744657 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3Oc4cccc(C(=O)O)c4N=C3C(C(=O)O)=C2N)N1 ZINC000587744660 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3Oc4cccc(C(=O)O)c4N=C3C(C(=O)O)=C2N)N1 ZINC000587744663 KG Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587744719 KG Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587744722 KG Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587744725 KG Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587744726 KG Annotated Anodyne CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@]1([C@@]2(CO)CO2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587746517 KG Annotated Anodyne CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@]1([C@@]2(CO)CO2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587746518 KG Annotated Anodyne CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@]1([C@@]2(CO)CO2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587746519 KG Annotated Anodyne CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@]1([C@@]2(CO)CO2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587746520 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3Oc4cccc(C(=O)O)c4N=C3C(C(=O)O)=C2N)N1 ZINC000587748394 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3Oc4cccc(C(=O)O)c4N=C3C(C(=O)O)=C2N)N1 ZINC000587748395 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3Oc4cccc(C(=O)O)c4N=C3C(C(=O)O)=C2N)N1 ZINC000587748396 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3Oc4cccc(C(=O)O)c4N=C3C(C(=O)O)=C2N)N1 ZINC000587748397 KG Annotated Anodyne CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@]1([C@@]2(CO)CO2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587750040 KG Annotated Anodyne CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@]1([C@@]2(CO)CO2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587750041 KG Annotated Anodyne CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@@]1([C@@]2(CO)CO2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587750042 KG Annotated Anodyne CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)[C@]1([C@@]2(CO)CO2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587750043 KG Annotated Anodyne CCn1c(=O)c([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c(N)n(Cc2ccccc2)c1=O ZINC000587756026 KG Annotated Mild CCn1c(=O)c([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(N)n(Cc2ccccc2)c1=O ZINC000587756037 KG Annotated Mild CCn1c(=O)c([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(N)n(Cc2ccccc2)c1=O ZINC000587756039 KG Annotated Mild CCn1c(=O)c([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c(N)n(Cc2ccccc2)c1=O ZINC000587756041 KG Annotated Mild COC(=O)c1nnn(C[C@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587756043 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587756066 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587756068 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587756070 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc2)N1 ZINC000587756217 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc2)N1 ZINC000587756232 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc2)N1 ZINC000587756236 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc2)N1 ZINC000587756240 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc(OC)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587756302 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587756303 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc(OC)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587756304 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587756305 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587758221 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587758222 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587758225 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587758227 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc2)N1 ZINC000587759028 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc2)N1 ZINC000587759029 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc2)N1 ZINC000587759031 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cc2)N1 ZINC000587759033 KG Annotated Anodyne COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@@]2(CN1C(=O)c1ccccc1)N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587759239 KG Annotated Anodyne COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@]2(CN1C(=O)c1ccccc1)N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587759241 KG Annotated Anodyne COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@]2(CN1C(=O)c1ccccc1)N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587759243 KG Annotated Anodyne COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@@]2(CN1C(=O)c1ccccc1)N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587759246 KG Annotated Anodyne COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587759378 KG Annotated Anodyne COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587759386 KG Annotated Anodyne COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587759388 KG Annotated Anodyne COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587759391 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc(OC)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587759788 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587759790 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3ccc(OC)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587759792 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587759794 KG Annotated Anodyne COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@@]2(CN1C(=O)c1ccccc1)N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587761091 KG Annotated Anodyne COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@@]2(CN1C(=O)c1ccccc1)N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587761092 KG Annotated Anodyne COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@]2(CN1C(=O)c1ccccc1)N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587761093 KG Annotated Anodyne COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@]2(CN1C(=O)c1ccccc1)N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587761094 KG Annotated Anodyne CCn1c(=O)c([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c(N)n(Cc2ccccc2)c1=O ZINC000587761123 KG Annotated Mild CCn1c(=O)c([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(N)n(Cc2ccccc2)c1=O ZINC000587761124 KG Annotated Mild CCn1c(=O)c([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(N)n(Cc2ccccc2)c1=O ZINC000587761125 KG Annotated Mild CCn1c(=O)c([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c(N)n(Cc2ccccc2)c1=O ZINC000587761126 KG Annotated Mild CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O ZINC000587761561 KG Annotated Anodyne CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O ZINC000587761562 KG Annotated Anodyne CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O ZINC000587761563 KG Annotated Anodyne CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O ZINC000587761564 KG Annotated Anodyne COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587762660 KG Annotated Anodyne COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587762661 KG Annotated Anodyne COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587762662 KG Annotated Anodyne COC(=O)[C@@H]1N=C(C(C)(C)NC(=O)OCc2ccccc2)N(C)C(=O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587762663 KG Annotated Anodyne CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O ZINC000587763156 KG Annotated Anodyne CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O ZINC000587763157 KG Annotated Anodyne CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O ZINC000587763158 KG Annotated Anodyne CCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O ZINC000587763159 KG Annotated Anodyne C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(C)nc21 ZINC000587764741 KG Annotated Mild C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(C)nc21 ZINC000587764742 KG Annotated Mild C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(C)nc21 ZINC000587764743 KG Annotated Mild C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(C)nc21 ZINC000587764744 KG Annotated Mild CCN1C=C(C(=O)N[C@@H](C)C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 ZINC000587766512 KG Annotated Anodyne CCN1C=C(C(=O)N[C@@H](C)C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 ZINC000587766514 KG Annotated Anodyne CCN1C=C(C(=O)N[C@@H](C)C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 ZINC000587766518 KG Annotated Anodyne CCN1C=C(C(=O)N[C@@H](C)C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 ZINC000587766521 KG Annotated Anodyne CCN1C=C(C(=O)NCCC(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 ZINC000587769460 KG Annotated Anodyne CCN1C=C(C(=O)NCCC(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 ZINC000587769464 KG Annotated Anodyne CCN1C=C(C(=O)NCCC(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 ZINC000587769468 KG Annotated Anodyne CCN1C=C(C(=O)NCCC(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 ZINC000587769471 KG Annotated Anodyne CCN1C=C(C(=O)NCCC(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 ZINC000587769813 KG Annotated Anodyne CCN1C=C(C(=O)NCCC(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 ZINC000587769816 KG Annotated Anodyne CCN1C=C(C(=O)NCCC(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 ZINC000587769820 KG Annotated Anodyne CCN1C=C(C(=O)NCCC(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc3c(cc21)OCO3 ZINC000587769824 KG Annotated Anodyne COC(=O)C(=O)C[C@]1(c2ccc(N3CCOCC3)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587770533 KG Annotated Clean COC(=O)C(=O)C[C@@]1(c2ccc(N3CCOCC3)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587770539 KG Annotated Clean COC(=O)C(=O)C[C@@]1(c2ccc(N3CCOCC3)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587770541 KG Annotated Clean COC(=O)C(=O)C[C@]1(c2ccc(N3CCOCC3)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587770543 KG Annotated Clean C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(C)nc21 ZINC000587772559 KG Annotated Mild C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(C)nc21 ZINC000587772561 KG Annotated Mild C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(C)nc21 ZINC000587772563 KG Annotated Mild C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(C)nc21 ZINC000587772565 KG Annotated Mild COC(=O)C(=O)C[C@]1(c2ccc(N3CCOCC3)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587772620 KG Annotated Clean COC(=O)C(=O)C[C@@]1(c2ccc(N3CCOCC3)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587772623 KG Annotated Clean COC(=O)C(=O)C[C@@]1(c2ccc(N3CCOCC3)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587772626 KG Annotated Clean COC(=O)C(=O)C[C@]1(c2ccc(N3CCOCC3)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587772629 KG Annotated Clean CCN1C=C(C(=O)N[C@@H](C)C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 ZINC000587773551 KG Annotated Anodyne CCN1C=C(C(=O)N[C@@H](C)C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 ZINC000587773554 KG Annotated Anodyne CCN1C=C(C(=O)N[C@@H](C)C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 ZINC000587773556 KG Annotated Anodyne CCN1C=C(C(=O)N[C@@H](C)C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc3c(cc21)OCO3 ZINC000587773558 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CC(=O)OCc4ccccc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587782541 KG Annotated Anodyne COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587786276 KG Annotated Anodyne CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587789646 KG Annotated Anodyne CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587789650 KG Annotated Anodyne CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587789654 KG Annotated Anodyne CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 ZINC000587789659 KG Annotated Anodyne CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587789779 KG Annotated Anodyne CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587789783 KG Annotated Anodyne CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587789789 KG Annotated Anodyne CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 ZINC000587789793 KG Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N3CCC(C(N)=O)CC3)nc12 ZINC000587789985 KG Annotated Anodyne Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N3CCC(C(N)=O)CC3)nc12 ZINC000587789992 KG Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3CCC(C(N)=O)CC3)nc12 ZINC000587789995 KG Annotated Anodyne Cc1cccn2c(=O)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3CCC(C(N)=O)CC3)nc12 ZINC000587789997 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C[C@H]2NCCC[C@H]2O)(Cn2cnc3ccccc3c2=O)N1 ZINC000587790447 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C[C@@H]2NCCC[C@@H]2O)(Cn2cnc3ccccc3c2=O)N1 ZINC000587790450 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C[C@H]2NCCC[C@@H]2O)(Cn2cnc3ccccc3c2=O)N1 ZINC000587790454 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C[C@@H]2NCCC[C@H]2O)(Cn2cnc3ccccc3c2=O)N1 ZINC000587790456 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C[C@@H]2NCCC[C@H]2O)(Cn2cnc3ccccc3c2=O)N1 ZINC000587791173 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C[C@@H]2NCCC[C@@H]2O)(Cn2cnc3ccccc3c2=O)N1 ZINC000587791175 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C[C@H]2NCCC[C@@H]2O)(Cn2cnc3ccccc3c2=O)N1 ZINC000587791178 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C[C@H]2NCCC[C@H]2O)(Cn2cnc3ccccc3c2=O)N1 ZINC000587791180 KG Annotated Anodyne Cc1ccc2nc(N3CCN(C)CC3)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 ZINC000587793155 KG Annotated Anodyne Cc1ccc2nc(N3CCN(C)CC3)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 ZINC000587793162 KG Annotated Anodyne Cc1ccc2nc(N3CCN(C)CC3)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 ZINC000587793164 KG Annotated Anodyne Cc1ccc2nc(N3CCN(C)CC3)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)n2c1 ZINC000587793166 KG Annotated Anodyne Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N3CCN(C)CC3)nc12 ZINC000587794376 KG Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N3CCN(C)CC3)nc12 ZINC000587794378 KG Annotated Anodyne Cc1cccn2c(=O)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N3CCN(C)CC3)nc12 ZINC000587794380 KG Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N3CCN(C)CC3)nc12 ZINC000587794383 KG Annotated Anodyne Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N3CCN(C)CC3)nc12 ZINC000587795495 KG Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3CCN(C)CC3)nc12 ZINC000587795498 KG Annotated Anodyne Cc1cccn2c(=O)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3CCN(C)CC3)nc12 ZINC000587795500 KG Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N3CCN(C)CC3)nc12 ZINC000587795503 KG Annotated Anodyne Cc1ccc2nc(N3CCN(C)CC3)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 ZINC000587796261 KG Annotated Anodyne Cc1ccc2nc(N3CCN(C)CC3)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 ZINC000587796264 KG Annotated Anodyne Cc1ccc2nc(N3CCN(C)CC3)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 ZINC000587796267 KG Annotated Anodyne Cc1ccc2nc(N3CCN(C)CC3)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)n2c1 ZINC000587796270 KG Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N3CCC(C(N)=O)CC3)nc12 ZINC000587798895 KG Annotated Anodyne Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N3CCC(C(N)=O)CC3)nc12 ZINC000587798896 KG Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N3CCC(C(N)=O)CC3)nc12 ZINC000587798897 KG Annotated Anodyne Cc1cccn2c(=O)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N3CCC(C(N)=O)CC3)nc12 ZINC000587798898 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12 ZINC000587801995 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12 ZINC000587801996 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12 ZINC000587801997 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12 ZINC000587801998 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1nc(C(=O)O)cc(C(=O)O)c1-c1[nH]c(C(=O)O)cc12 ZINC000587803355 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1nc(C(=O)O)cc(C(=O)O)c1-c1[nH]c(C(=O)O)cc12 ZINC000587803356 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1nc(C(=O)O)cc(C(=O)O)c1-c1[nH]c(C(=O)O)cc12 ZINC000587803357 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1nc(C(=O)O)cc(C(=O)O)c1-c1[nH]c(C(=O)O)cc12 ZINC000587803359 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12 ZINC000587806150 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12 ZINC000587806151 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12 ZINC000587806152 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1cc(C(=O)O)[nH]c1-c1c(C(=O)O)cc(C(=O)O)nc12 ZINC000587806153 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1nc(C(=O)O)cc(C(=O)O)c1-c1[nH]c(C(=O)O)cc12 ZINC000587806802 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1nc(C(=O)O)cc(C(=O)O)c1-c1[nH]c(C(=O)O)cc12 ZINC000587806808 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1nc(C(=O)O)cc(C(=O)O)c1-c1[nH]c(C(=O)O)cc12 ZINC000587806813 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1nc(C(=O)O)cc(C(=O)O)c1-c1[nH]c(C(=O)O)cc12 ZINC000587806814 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)[C@]2(O)C1(O)C(=O)c2ccccc2C1=O ZINC000587819588 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)[C@@]2(O)C1(O)C(=O)c2ccccc2C1=O ZINC000587819589 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)[C@@]2(O)C1(O)C(=O)c2ccccc2C1=O ZINC000587819590 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)[C@]2(O)C1(O)C(=O)c2ccccc2C1=O ZINC000587819592 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1 ZINC000587820336 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1 ZINC000587820338 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]23)N1 ZINC000587820345 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1 ZINC000587820348 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]23)N1 ZINC000587820353 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1 ZINC000587820360 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)[C@]2(O)C1(O)C(=O)c2ccccc2C1=O ZINC000587821280 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)[C@@]2(O)C1(O)C(=O)c2ccccc2C1=O ZINC000587821281 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)[C@@]2(O)C1(O)C(=O)c2ccccc2C1=O ZINC000587821282 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)[C@]2(O)C1(O)C(=O)c2ccccc2C1=O ZINC000587821283 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]23)N1 ZINC000587821517 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1 ZINC000587821521 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1 ZINC000587821524 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1 ZINC000587821526 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]23)N1 ZINC000587821528 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](O)[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@@H]23)N1 ZINC000587821532 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1C[C@H](O)[C@H](c3ccc(O)c(O)c3)[C@H]2C(=O)CC1=O ZINC000587824539 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1C[C@H](O)[C@@H](c3ccc(O)c(O)c3)[C@H]2C(=O)CC1=O ZINC000587824540 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1C[C@H](O)[C@@H](c3ccc(O)c(O)c3)[C@H]2C(=O)CC1=O ZINC000587824541 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1C[C@H](O)[C@H](c3ccc(O)c(O)c3)[C@H]2C(=O)CC1=O ZINC000587824542 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)[C@H]3C(=O)[C@H]2C[C@H](O)[C@@H]3c2ccc(O)c(O)c2)N1 ZINC000587825231 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)[C@H]3C(=O)[C@H]2C[C@H](O)[C@@H]3c2ccc(O)c(O)c2)N1 ZINC000587825233 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)[C@H]3C(=O)[C@H]2C[C@H](O)[C@H]3c2ccc(O)c(O)c2)N1 ZINC000587825235 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)[C@H]3C(=O)[C@H]2C[C@H](O)[C@H]3c2ccc(O)c(O)c2)N1 ZINC000587825237 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)[C@H]3C(=O)[C@H]2C[C@H](O)[C@@H]3c2ccc(O)c(O)c2)N1 ZINC000587826083 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)[C@H]3C(=O)[C@H]2C[C@H](O)[C@H]3c2ccc(O)c(O)c2)N1 ZINC000587826084 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)[C@H]3C(=O)[C@H]2C[C@H](O)[C@@H]3c2ccc(O)c(O)c2)N1 ZINC000587826086 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)[C@H]3C(=O)[C@H]2C[C@H](O)[C@H]3c2ccc(O)c(O)c2)N1 ZINC000587826087 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1C[C@H](O)[C@H](c3ccc(O)c(O)c3)[C@H]2C(=O)CC1=O ZINC000587827446 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1C[C@H](O)[C@@H](c3ccc(O)c(O)c3)[C@H]2C(=O)CC1=O ZINC000587827447 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1C[C@H](O)[C@@H](c3ccc(O)c(O)c3)[C@H]2C(=O)CC1=O ZINC000587827448 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1C[C@H](O)[C@H](c3ccc(O)c(O)c3)[C@H]2C(=O)CC1=O ZINC000587827449 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)[C@H]3C[C@H](O)[C@H](c4ccc(O)c(O)c4)[C@H]2C3=O)N1 ZINC000587827462 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)[C@H]3C[C@H](O)[C@@H](c4ccc(O)c(O)c4)[C@H]2C3=O)N1 ZINC000587827463 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)[C@H]3C[C@H](O)[C@@H](c4ccc(O)c(O)c4)[C@H]2C3=O)N1 ZINC000587827464 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)[C@H]3C[C@H](O)[C@H](c4ccc(O)c(O)c4)[C@H]2C3=O)N1 ZINC000587827465 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)[C@H]3C[C@H](O)[C@H](c4ccc(O)c(O)c4)[C@H]2C3=O)N1 ZINC000587827698 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)[C@H]3C[C@H](O)[C@@H](c4ccc(O)c(O)c4)[C@H]2C3=O)N1 ZINC000587827699 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)[C@H]3C[C@H](O)[C@@H](c4ccc(O)c(O)c4)[C@H]2C3=O)N1 ZINC000587827700 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)[C@H]3C[C@H](O)[C@H](c4ccc(O)c(O)c4)[C@H]2C3=O)N1 ZINC000587827701 KG Annotated Clean COc1ccc(/C=C\[C@@]2(c3c(O)cc(O[C@H]4O[C@@H](CO[C@@H]5CC[C@@H](O)CO5)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1O ZINC000587828840 KG Annotated Clean COc1ccc(/C=C/[C@@]2(c3c(O)cc(O[C@H]4O[C@@H](CO[C@@H]5CC[C@@H](O)CO5)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1O ZINC000587828841 KG Annotated Clean COc1ccc(/C=C/[C@@]2(c3c(O)cc(O[C@H]4O[C@@H](CO[C@@H]5CC[C@H](O)CO5)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1O ZINC000587828842 KG Annotated Clean COc1ccc(/C=C\[C@@]2(c3c(O)cc(O[C@H]4O[C@@H](CO[C@@H]5CC[C@H](O)CO5)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1O ZINC000587828843 KG Annotated Clean COc1ccc(/C=C\[C@@]2(c3c(O)cc(O[C@H]4O[C@@H](CO[C@@H]5CC[C@@H](O)CO5)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1O ZINC000587835669 KG Annotated Clean COc1ccc(/C=C/[C@@]2(c3c(O)cc(O[C@H]4O[C@@H](CO[C@@H]5CC[C@H](O)CO5)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1O ZINC000587835670 KG Annotated Clean COc1ccc(/C=C\[C@@]2(c3c(O)cc(O[C@H]4O[C@@H](CO[C@@H]5CC[C@H](O)CO5)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1O ZINC000587835671 KG Annotated Clean COc1ccc(/C=C/[C@@]2(c3c(O)cc(O[C@H]4O[C@@H](CO[C@@H]5CC[C@@H](O)CO5)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1O ZINC000587835672 KG Annotated Clean C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5O)[C@]3([C@@H]2O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587837677 KG Annotated Mild C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5O)[C@]3([C@@H]2O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587837678 KG Annotated Mild C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5O)[C@]3([C@@H]2O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587837679 KG Annotated Mild C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5O)[C@]3([C@@H]2O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587837680 KG Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)N1 ZINC000587837957 KG Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)N1 ZINC000587837961 KG Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)N1 ZINC000587837962 KG Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)N1 ZINC000587837964 KG Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 ZINC000587839288 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 ZINC000587839321 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 ZINC000587839322 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 ZINC000587839324 KG Annotated Anodyne C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5O)[C@]3([C@@H]2O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587839358 KG Annotated Mild C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5O)[C@]3([C@@H]2O)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587839364 KG Annotated Mild C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5O)[C@]3([C@@H]2O)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587839367 KG Annotated Mild C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5O)[C@]3([C@@H]2O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587839368 KG Annotated Mild C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)N1 ZINC000587839478 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)N1 ZINC000587839479 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)N1 ZINC000587839480 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)N1 ZINC000587839481 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1 ZINC000587840361 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1 ZINC000587840365 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1 ZINC000587840366 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1 ZINC000587840368 KG Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587840458 KG Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587840459 KG Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587840460 KG Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587840461 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)N1 ZINC000587840646 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)N1 ZINC000587840647 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)N1 ZINC000587840648 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)N1 ZINC000587840649 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 ZINC000587841086 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 ZINC000587841087 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 ZINC000587841088 KG Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 ZINC000587841089 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c2)N1 ZINC000587841869 KG Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c2)N1 ZINC000587841870 KG Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c2)N1 ZINC000587841872 KG Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c2)N1 ZINC000587841874 KG Annotated Reactive CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587842216 KG Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587842217 KG Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587842220 KG Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587842222 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c2)N1 ZINC000587842337 KG Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c2)N1 ZINC000587842340 KG Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c2)N1 ZINC000587842342 KG Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)c2)N1 ZINC000587842344 KG Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)N1 ZINC000587842365 KG Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)N1 ZINC000587842367 KG Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)N1 ZINC000587842369 KG Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)cc2)N1 ZINC000587842370 KG Annotated Reactive CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587842450 KG Annotated Anodyne CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587842451 KG Annotated Anodyne CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587842452 KG Annotated Anodyne CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587842453 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1sccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1 ZINC000587843238 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1sccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1 ZINC000587843239 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1sccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1 ZINC000587843240 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1sccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1 ZINC000587843241 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1 ZINC000587843468 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1 ZINC000587843470 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1 ZINC000587843473 KG Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc(S(=O)(=O)N3CCOCC3)cc2)N1 ZINC000587843477 KG Annotated Anodyne CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587843649 KG Annotated Anodyne CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587843651 KG Annotated Anodyne CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3S2(=O)=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587843653 KG Annotated Anodyne CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3S2(=O)=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587843654 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1 ZINC000587843728 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1 ZINC000587843729 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1 ZINC000587843730 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1 ZINC000587843731 KG Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587844761 KG Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587844771 KG Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587844773 KG Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587844774 KG Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587845004 KG Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587845005 KG Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587845006 KG Annotated Anodyne COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587845007 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H](Br)CS(=O)(=O)C[C@@H]2Br ZINC000587845689 KG Annotated Reactive C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H](Br)CS(=O)(=O)C[C@@H]2Br ZINC000587845696 KG Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)[C@H](Br)CS(=O)(=O)C[C@H]2Br ZINC000587845697 KG Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)[C@@H](Br)CS(=O)(=O)C[C@@H]2Br ZINC000587845698 KG Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1 ZINC000587845707 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1 ZINC000587845710 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1 ZINC000587845713 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1 ZINC000587845714 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccc(O)cn1 ZINC000587845787 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccc(O)cn1 ZINC000587845788 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccc(O)cn1 ZINC000587845789 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccc(O)cn1 ZINC000587845792 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)cc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587845828 KG Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587845829 KG Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587845830 KG Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1c(O)cc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587845831 KG Annotated Clean Cc1c([C@@]2(c3cnn(C)c3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587845932 KG Annotated Anodyne Cc1c([C@@]2(c3cnn(C)c3O)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587845936 KG Annotated Anodyne Cc1c([C@]2(c3cnn(C)c3O)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587845937 KG Annotated Anodyne Cc1c([C@]2(c3cnn(C)c3O)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587845939 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccc(O)cn1 ZINC000587846194 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccc(O)cn1 ZINC000587846197 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccc(O)cn1 ZINC000587846198 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccc(O)cn1 ZINC000587846199 KG Annotated Anodyne COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5[C@]5(N[C@@H](C)Cc6ccc(F)c(Br)c65)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)C3=O)ccc1O ZINC000587847728 KG Annotated Clean COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5[C@@]5(N[C@H](C)Cc6ccc(F)c(Br)c65)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)C3=O)ccc1O ZINC000587847729 KG Annotated Clean COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5[C@]5(N[C@H](C)Cc6ccc(F)c(Br)c65)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)C3=O)ccc1O ZINC000587847730 KG Annotated Clean COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5[C@@]5(N[C@@H](C)Cc6ccc(F)c(Br)c65)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)C3=O)ccc1O ZINC000587847734 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@H](Br)CS(=O)(=O)C[C@H]2Br ZINC000587847741 KG Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H](Br)CS(=O)(=O)C[C@@H]2Br ZINC000587847743 KG Annotated Reactive C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@@H](Br)CS(=O)(=O)C[C@@H]2Br ZINC000587847745 KG Annotated Reactive C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H](Br)CS(=O)(=O)C[C@@H]2Br ZINC000587847746 KG Annotated Reactive C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1sccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1 ZINC000587847781 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1sccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1 ZINC000587847782 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1sccc1S(=O)(=O)N(C)[C@@H]2C(=O)Nc1ccccn1 ZINC000587847784 KG Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1sccc1S(=O)(=O)N(C)[C@H]2C(=O)Nc1ccccn1 ZINC000587847786 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3cccs3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587848626 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3cccs3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587848627 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3cccs3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587848628 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3cccs3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C(=O)OC ZINC000587848629 KG Annotated Anodyne COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5[C@@]5(N[C@@H](C)Cc6cc(Br)c(F)cc65)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)C3=O)ccc1O ZINC000587848816 KG Annotated Clean COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5[C@]5(N[C@H](C)Cc6cc(Br)c(F)cc65)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)C3=O)ccc1O ZINC000587848820 KG Annotated Clean COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5[C@@]5(N[C@H](C)Cc6cc(Br)c(F)cc65)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)C3=O)ccc1O ZINC000587848824 KG Annotated Clean COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5[C@]5(N[C@@H](C)Cc6cc(Br)c(F)cc65)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)C3=O)ccc1O ZINC000587848827 KG Annotated Clean COC(=O)c1nnn(C[C@@]2(c3cccs3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587849362 KG Annotated Anodyne COC(=O)c1nnn(C[C@@]2(c3cccs3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587849363 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3cccs3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587849365 KG Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3cccs3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C(=O)OC ZINC000587849367 KG Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)cc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587851652 KG Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587851853 KG Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587851855 KG Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1c(O)cc(O)cc1O[C@H](c1cc(O)c(O)c(O)c1)[C@H]2O ZINC000587851857 KG Annotated Clean Cc1c([C@]2(c3cnn(C)c3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587851878 KG Annotated Anodyne Cc1c([C@]2(c3cnn(C)c3O)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587851881 KG Annotated Anodyne Cc1c([C@@]2(c3cnn(C)c3O)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587851884 KG Annotated Anodyne Cc1c([C@@]2(c3cnn(C)c3O)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587851886 KG Annotated Anodyne COCCn1cnc2c1c(=O)n(CC(=O)n1nc(-c3ccccc3C(F)(F)F)cc1OC)c(=O)n2Cc1ccccc1 ZINC000587862976 KG Annotated Anodyne COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000587863474 KG Annotated Bother CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 ZINC000587866470 KG Annotated Anodyne CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 ZINC000587866471 KG Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nc(-c2cn(-c3cccc(F)c3)nn2)no1 ZINC000587867675 KG Annotated Anodyne CCn1cnc2c1c(=O)n(CC(=O)n1nc(-c3ccc(C(F)(F)F)nc3)cc1OC)c(=O)n2Cc1ccccc1 ZINC000587868743 KG Annotated Anodyne COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000587869153 KG Annotated Anodyne CCN(CC)CCNS(=O)(=O)c1ccc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1 ZINC000587869571 KG Annotated Anodyne CCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC ZINC000587869893 KG Annotated Bother CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)C2)c(C)n1 ZINC000587870129 KG Annotated Anodyne CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)C2)c(C)n1 ZINC000587870130 KG Annotated Anodyne CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O ZINC000587872466 KG Annotated Anodyne CCOc1cc(-c2cccc(F)c2)nn1C(=O)CSc1nnc(CCn2cc([N+](=O)[O-])cn2)n1CC ZINC000587873394 KG Annotated Bother COC(=O)COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)cc1C(N)=O ZINC000587877337 KG Annotated Mild COC(=O)COc1c(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(N)=O ZINC000587877407 KG Annotated Mild N[C@@H](Cc1cc(Br)c(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(=O)O ZINC000587877486 KG Annotated Mild N[C@H](Cc1cc(Br)c(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(=O)O ZINC000587877487 KG Annotated Mild C[C@H]1O[C@@H](Oc2c[nH]c3ccc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)c(Cl)c23)[C@H](O)[C@@H](O)[C@H]1O ZINC000587879110 KG Annotated Mild NNC(=O)c1ccn(COc2ccc(Cl)cc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 ZINC000587880234 KG Annotated Reactive N#C/C(=C/c1cn(CCC(N)=O)nc1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(=O)O ZINC000587882315 KG Annotated Reactive N#C/C(=C\c1cn(CCC(N)=O)nc1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(=O)O ZINC000587882316 KG Annotated Reactive NNC(=O)c1ccn(COc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2Cl)n1 ZINC000587883053 KG Annotated Reactive Cc1c(C(=O)N2CCOCC2)nnn1Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 ZINC000587884639 KG Annotated Mild COCCN1CCCN(C(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000587884984 KG Annotated Mild COc1ccccc1NC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O ZINC000587885605 KG Annotated Mild COc1ccccc1NC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O ZINC000587885612 KG Annotated Mild COc1ccccc1NC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O ZINC000587885613 KG Annotated Mild COc1ccccc1NC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O ZINC000587885614 KG Annotated Mild COc1ccccc1NC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000587885667 KG Annotated Mild COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c1NC(=O)C2=NOCCCC(=O)O ZINC000587888999 KG Annotated Mild CC(C)(C)OC(=O)N1CCN(c2nc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2N)CC1 ZINC000587889932 KG Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C[C@H]2[C@H](C1=O)[C@H]1C=C[C@@]2(Br)C12OCCO2 ZINC000587891011 KG Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@]2(Br)C12OCCO2 ZINC000587891012 KG Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@]2(Br)C12OCCO2 ZINC000587891013 KG Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@]2(Br)C12OCCO2 ZINC000587891014 KG Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F ZINC000587891919 KG Annotated Unstable Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-] ZINC000587892349 KG Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccn2c(O)nnc2c1I ZINC000587894975 KG Annotated Mild C=C(N)NS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Br ZINC000587895174 KG Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c(S(=O)(=O)N2CCNCC2)c1 ZINC000587895399 KG Annotated Mild O=C(O)CNS(=O)(=O)c1c(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl ZINC000587895633 KG Annotated Mild C=C(N)NS(=O)(=O)c1cc(Br)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000587895752 KG Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C[C@H](C(=O)O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000587895908 KG Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C[C@H](C(=O)O)[C@H]2CCS(=O)(=O)C2)c1 ZINC000587895918 KG Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C[C@@H](C(=O)O)[C@H]2CCS(=O)(=O)C2)c1 ZINC000587895919 KG Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C[C@@H](C(=O)O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000587895920 KG Annotated Mild O=C(O)CNS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000587896403 KG Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2ccc(S(=O)(=O)NC3CC3)cc2)c1 ZINC000587896686 KG Annotated Mild NNC(=O)c1ccc(NS(=O)(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 ZINC000587897092 KG Annotated Reactive O=C(O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 ZINC000587897109 KG Annotated Mild O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)O ZINC000587897338 KG Annotated Mild COc1ccc(Cl)cc1C#Cc1ccc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(C(=O)Nc3ccccc3OC)cc2c1 ZINC000587907923 KG Annotated Mild N#Cc1c(Cl)c(Br)cc(Br)c1-n1c(ON2C(=O)CCC2=O)ccc1ON1C(=O)CCC1=O ZINC000587934131 KG Annotated Mild N#Cc1c(Cl)c(Br)cc(Br)c1-n1c(O)c(CC(=O)O)c(CC(=O)O)c1O ZINC000587934847 KG Annotated Mild COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2cc(C(=O)OC)c(Br)cc2Cl)c1OC ZINC000587935628 KG Annotated Anodyne CCCNc1cc(OCC)c(Br)cc1-n1c(OCCOC(=O)CCC(=O)ON2C(=O)CCC2=O)ccc1ON1C(=O)CCC1=O ZINC000587935995 KG Annotated Mild Cc1ncc([N+](=O)[O-])n1CCOc1ccc(O)n1-c1ccc(N2CCN(C)CC2)c(Br)c1 ZINC000587936028 KG Annotated Bother N#Cc1c(Cl)c(Br)cc(Br)c1-n1c(OCCOC(=O)CCC(=O)ON2C(=O)CCC2=O)ccc1ON1C(=O)CCC1=O ZINC000587936712 KG Annotated Mild CCCCc1ccc(-n2c(OCCOC(=O)CCC(=O)ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)c(Br)c1 ZINC000587936725 KG Annotated Mild CCCNc1cc(OCC)c(Br)cc1-n1c(ON2C(=O)CCC2=O)ccc1ON1C(=O)CCC1=O ZINC000587937269 KG Annotated Anodyne CCCCc1ccc(-n2c(ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)c(Br)c1 ZINC000587937328 KG Annotated Anodyne COC(=O)c1cc(-n2c(OC)cc(C(C(=O)OC)C(=O)OC)c2OC)c(Cl)cc1Br ZINC000587937512 KG Annotated Anodyne CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2nn(-c3ncccn3)cc2Br)c1OCC ZINC000587939111 KG Annotated Anodyne CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2nn(-c3ncccn3)cc2Br)c1OCC ZINC000587939179 KG Annotated Anodyne CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2cc(C(=O)O)ncc2Br)c1OCC ZINC000587940302 KG Annotated Anodyne CCOC(=O)C(C(=O)OCC)c1cc(OCC)n(-c2cc(C(=O)O)ncc2Br)c1OCC ZINC000587941131 KG Annotated Anodyne CCOC(=O)c1c(C(=O)OCC)c(OCC)n(-c2nn(-c3ncccn3)cc2Br)c1OCC ZINC000587942097 KG Annotated Anodyne CC(C)Oc1cc(-n2c(OCCOC(=O)CCC(=O)ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)c(Cl)cc1Cl ZINC000587943052 KG Annotated Mild Cc1cc(OCCn2c(OCCOC(=O)CCC(=O)ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)c(C(C)C)cc1Cl ZINC000587943078 KG Annotated Mild O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1CCCc1ccc(Cl)c(Cl)c1 ZINC000587943114 KG Annotated Mild O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1ccc(-c2cccc(F)c2)c(F)c1 ZINC000587944169 KG Annotated Mild COC(=O)c1cc(OC)n(-c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2N(C)C(=O)OC)c1OC ZINC000587944534 KG Annotated Anodyne COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@@H]4CO[P@@](=O)(O)O[C@H]43)n2-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)cc1 ZINC000587944572 KG Annotated Anodyne COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@H]3[C@@H](n4cnc5c(N)ncnc54)O[C@H]4CO[P@@](=O)(O)O[C@H]43)n2-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)cc1 ZINC000587944574 KG Annotated Anodyne COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)cc1 ZINC000587944576 KG Annotated Anodyne COC(=O)[C@H](N)Cc1ccc(Oc2ccc(O[C@@H]3[C@@H]4O[P@](=O)(O)OC[C@@H]4O[C@H]3n3cnc4c(N)ncnc43)n2-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)cc1 ZINC000587944578 KG Annotated Anodyne O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1CC[C@H](c1ccc(F)cc1)c1ccco1 ZINC000587944591 KG Annotated Mild O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1CC[C@@H](c1ccc(F)cc1)c1ccco1 ZINC000587944594 KG Annotated Mild COC(=O)C(C(=O)OC)c1cc(OC)n(-c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2N(C)C(=O)OC)c1OC ZINC000587945235 KG Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)cc(C)c1O ZINC000587945328 KG Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)ccc1OC ZINC000587945713 KG Annotated Anodyne COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)cc(CCC(=O)O)c1O ZINC000587945717 KG Annotated Anodyne O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1ccc(Oc2ccc(F)cc2)c(F)c1 ZINC000587945838 KG Annotated Mild COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)ccc1O ZINC000587946150 KG Annotated Anodyne COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2N(C)C(=O)OC)c1OC ZINC000587946273 KG Annotated Anodyne COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2N(C)C(=O)OC)c1OC ZINC000587946735 KG Annotated Anodyne COC(=O)Cc1cc(OC)n(-c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2N(C)C(=O)OC)c1OC ZINC000587946833 KG Annotated Anodyne C=C(C(=O)O)c1cc(O)n(-c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c2N(C)C(=O)OC)c1O ZINC000587946899 KG Annotated Anodyne O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)C[C@H]1O ZINC000587947843 KG Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)C[C@H]1O ZINC000587947844 KG Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)C[C@H]1O ZINC000587948965 KG Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)C[C@H]1O ZINC000587948966 KG Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3ccc(Sc4ccccc4)cc3[nH]2)C[C@H]1O ZINC000587949515 KG Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3ccc(Sc4ccccc4)cc3[nH]2)C[C@H]1O ZINC000587949516 KG Annotated Clean Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 ZINC000587952694 KG Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3c(O)nc(S)nc3[nH]2)cc1 ZINC000587952811 KG Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1 ZINC000587952876 KG Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1 ZINC000587953137 KG Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cccc(C(N)=O)c3[nH]2)cc1 ZINC000587953165 KG Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 ZINC000587953887 KG Annotated Anodyne Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 ZINC000587954024 KG Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C4[C@H](C(=O)O)[C@H]4C(=O)O)[nH]c3cc21 ZINC000587970957 KG Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H]4[C@H](C(=O)O)[C@@H]4C(=O)O)[nH]c3cc21 ZINC000587970958 KG Annotated Anodyne CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H]4[C@H](C(=O)O)[C@@H]4C(=O)O)[nH]c3cc21 ZINC000587970959 KG Annotated Anodyne O=C(O)c1cc2[nH]c([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 ZINC000587971316 KG Annotated Bother O=C(O)c1cc2[nH]c([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 ZINC000587971317 KG Annotated Bother O=C(O)c1cc2[nH]c(C3[C@H](C(=O)O)[C@H]3C(=O)O)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 ZINC000587971318 KG Annotated Bother CC1(NC(=O)N[C@H]2CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1 ZINC000059029435 KG Annotated Anodyne CC(C)(C)OC(=O)[C@@H](NC(=O)N[C@H]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(C)(C)C ZINC000059029438 KG Annotated Anodyne CC1(C)[C@H]2CN3C(=O)[C@@H](NC(=O)N[C@H](C(=O)C4CC4)C4CCCCC4)CCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]3[C@H]21 ZINC000059029453 KG Annotated Anodyne C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](C(=O)C2CC2)C(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000059029458 KG Annotated Mild CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(-c4cc[nH]n4)c3)[C@@H]2O)c1 ZINC000059048656 KG Annotated Anodyne CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCC(F)F)c3)[C@@H]2O)c1 ZINC000059048971 KG Annotated Anodyne CC(=O)O[C@]12C=C(C)[C@H]([C@@H](C)C1)[C@@H]1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)[C@@H]12 ZINC000059062208 KG Annotated Anodyne C[C@@H]1O[C@H](C)[C@H](O)C2=C1C(=O)c1c(O)cc(O)c(-c3c4c(c(O)c5c(O)cc(O)cc35)[C@@H](C)O[C@@H](C)[C@H]4O)c1C2=O ZINC000059066972 KG Annotated Mild in-vitro C[C@@H]1O[C@H](C)[C@H](O)C2=C1C(=O)c1c(O)cc(O)c(-c3c4c(c(O)c5c(O)cc(O)cc35)[C@H](C)O[C@@H](C)[C@H]4O)c1C2=O ZINC000059066977 KG Annotated Mild in-vitro C[C@@H]1O[C@H](C)c2c(c(-c3c(O)cc(O)c4c3C(=O)C3=C(C4=O)[C@@H](C)O[C@H](C)[C@@H]3O)c3cc(O)cc(O)c3c2O)[C@@H]1O ZINC000059066980 KG Annotated Mild in-vitro C[C@@H]1O[C@@H](C)[C@@H](O)c2c1c(O)c1c(O)cc(O)cc1c2-c1c(O)cc(O)c2c1C(=O)C1=C(C2=O)[C@@H](C)O[C@H](C)[C@@H]1O ZINC000059066984 KG Annotated Mild in-vitro CO[C@H]1CN(c2nc(-c3ncccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl ZINC000059128895 KG Annotated Anodyne CO[C@H]1CN(c2nc(-c3ccncn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl ZINC000059128898 KG Annotated Anodyne CO[C@H]1CN(c2nc(-c3cnccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl ZINC000059129273 KG Annotated Anodyne COCn1ccnc1-c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O ZINC000059129427 KG Annotated Anodyne CO[C@H]1CN(c2nc(-c3cn(C)cn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl ZINC000059130170 KG Annotated Anodyne COc1ccnc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](OC)C3)sc2C(=O)O)n1 ZINC000059130173 KG Annotated Anodyne Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(/C(O)=N/S(=O)(=O)C1CC1)n2Cc1cc(C(N)=O)ccc1F ZINC000059150886 KG Annotated Mild COc1c(-c2ccc3c(c2)CC[C@]3(C)CNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C ZINC000059185423 KG Annotated Anodyne COc1c(-c2ccc3c(c2)CC[C@@]3(C)CNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C ZINC000059185424 KG Annotated Anodyne COc1c(-c2ccc3c(c2)CC=C3CN(C)S(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C ZINC000059185615 KG Annotated Anodyne COc1c(-c2ccc3nc(NS(C)(=O)=O)sc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C ZINC000059185692 KG Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000059187115 KG Annotated Anodyne C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)C[C@@H](OC(C)=O)[C@@]2(O)C1=O ZINC000059199662 KG Annotated Mild C[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)[C@H]3[C@H](C[C@@H](CC(=O)O)O[C@@H]3C)C4=O)c1O)C2=O ZINC000059206823 KG Annotated Mild in-vitro COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CCNC4=O)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000059436069 KG Annotated Anodyne COc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 ZINC000059504296 KG Annotated Anodyne COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 ZINC000059504301 KG Annotated Anodyne O=C(c1ccco1)N1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(Br)s2)c2ccccc2)CC1 ZINC000059514351 KG Annotated Anodyne O=C(c1ccco1)N1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc(Br)s2)c2ccccc2)CC1 ZINC000059514353 KG Annotated Anodyne O=C(CSc1nnc2c(n1)[nH]c1ccc(S(=O)(=O)N3CCOCC3)cc12)c1ccc(Br)cc1 ZINC000059530961 KG Annotated Anodyne O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@]1(Br)c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)[C@H]21 ZINC000059784730 KG Annotated Anodyne O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@@]1(Br)c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)[C@@H]21 ZINC000059784750 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@H](CC[C@]4(C)[C@@H]([C@H](C)[C@H](O)CCC(C)(C)O)CC[C@@]34O)[C@@]2(C)C[C@@H]1OP(=O)(O)O ZINC000059789255 KG Annotated Anodyne in-vitro O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1C[C@@]1(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]21 ZINC000059796393 KG Annotated Anodyne O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]3N(S(=O)(=O)c4ccccc4)c4ccccc4[C@@]3(Br)C[C@H]12 ZINC000059796395 KG Annotated Anodyne O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@@]1(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]21 ZINC000059796527 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC(C)(C)C)C3=N1 ZINC000059796530 KG Annotated Anodyne CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1/C=C(\C)[C@H](O)CC(=O)C(C)(C)[C@@H](O)/C=C(\C)C2=O ZINC000059918614 KG Annotated Mild in-vitro biogenic COC(=O)C[C@@H]1[C@@H](C)C(=O)C([C@@H](OC(C)=O)[C@@]2(O)CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)C2=O)=CC1(C)C ZINC000059997046 KG Annotated Mild Cc1cc2c(O)c(c1)CN(CC(=O)O)Cc1cc(C)cc(c1O)CN(CC(=O)O)Cc1cc(C)cc(c1O)CN(CC(=O)O)C2 ZINC000006002592 KG Annotated Clean COC(=O)C1(C(=O)OC)CC(=O)c2c(OC(=O)c3cccc(OC)c3C#N)ccc(OC(=O)c3cccc(OC)c3C#N)c2C1 ZINC000006004942 KG Annotated Mild N#C/C(=C\c1cc(O)c(O)c(Br)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(Br)c1 ZINC000006007124 KG Annotated Reactive COC(=O)C1=C(OC(=O)/C=C/c2ccc(Cl)cc2)[C@@H](C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)[C@H]1C[C@@H](c1ccccc1)[C@@H]2C(=O)OC ZINC000006009905 KG Annotated Anodyne COC(=O)C1=C(OC(=O)/C=C/c2ccc(Cl)cc2)[C@H](C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)[C@H]1C[C@@H](c1ccccc1)[C@@H]2C(=O)OC ZINC000006009906 KG Annotated Anodyne Cc1cc(C)c(S(=O)(=O)N(CCCN)OCCCON(CCCN)S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 ZINC000006010130 KG Annotated Anodyne COc1cc(I)c2c3c1O[C@@H]1C(OC)(OC)[C@H](I)C=C4[C@H](C2)N(C)CC[C@@]431 ZINC000006010285 KG Annotated Anodyne O=C(/C=C1\C[C@H]2C=Nc3ccccc3C(=O)N2C1)NCCCCNC(=O)/C=C1\C[C@H]2C=Nc3ccccc3C(=O)N2C1 ZINC000006018189 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C\c3ccc(Cl)cc3)C(=N)Nc3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006019636 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](N2C(=O)/C(=C\c3ccc(Cl)cc3)C(=N)Nc3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006019638 KG Annotated Anodyne COc1ccc(C(S[C@H]2[C@@H](n3ccc(N)nc3=O)O[C@@H](CO)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000006040211 KG Annotated Anodyne CC1=NN(C(=O)CSc2nc3ccc(I)cc3c(=O)n2Cc2ccccc2)C(=O)C1 ZINC000006040672 KG Annotated Anodyne O=C1C[C@H](COCc2ccccc2)NC(=O)C[C@H](COCc2ccccc2)NC(=O)C[C@H](COCc2ccccc2)N1 ZINC000006041187 KG Annotated Anodyne COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1C(=O)N3)N=C[C@@H]1CCCN1C2=O ZINC000006041499 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc(Cl)c(C(=O)O[C@@H](C)C(=O)NCc3ccco3)c2)c(=O)n(-c2ccccc2)n1C ZINC000006144241 KG Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc(Cl)c(C(=O)O[C@H](C)C(=O)NCc3ccco3)c2)c(=O)n(-c2ccccc2)n1C ZINC000006144242 KG Annotated Anodyne Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(N(CC(=O)O)S(=O)(=O)c3cccc4cccnc34)ccc21 ZINC000006183085 KG Annotated Anodyne CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCCN(CC)CC)cc2c1 ZINC000006193061 KG Annotated Anodyne COC[C@@]12CN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC(=O)N1CC1(CCN(c3ccncc3)CC1)O2 ZINC000006199166 KG Annotated Anodyne CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000006487766 KG Annotated Anodyne CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000006487794 KG Annotated Anodyne CC(C)C[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@]2(O)C[C@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O ZINC000060027338 KG Annotated Anodyne in-vitro CC(C)C[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O ZINC000060027339 KG Annotated Anodyne in-vitro C=C1CCC[C@@H]2CC[C@@H](C(C)(C)O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O)C[C@]12C ZINC000060044937 KG Annotated Mild COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)c([C@H](CO)[C@H](O)c3ccc(O)c(OC)c3)c2)ccc1O ZINC000060064102 KG Annotated Anodyne in-vitro biogenic COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)c([C@@H](CO)[C@@H](O)c3ccc(O)c(OC)c3)c2)ccc1O ZINC000060064104 KG Annotated Anodyne in-vitro biogenic C/C=C1C(=C/c2[nH]c(/C=c3\[nH]/c(=C/C4=NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)/NC(=O)[C@@H]/1C ZINC000060120917 KG Annotated Anodyne COC(=O)[C@@H]1Nc2c(O)cc3c(c2C1=O)C[C@H](Cl)[C@@H](C)N3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000060183825 KG Annotated Reactive in-vitro COC(=O)[C@@H]1Nc2c(O)cc3c(c2C1=O)C[C@H](Cl)[C@H](C)N3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000060183826 KG Annotated Reactive in-vitro CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000060184564 KG Annotated Mild O=C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C[C@@]2(CO)SC3(CCN(c4ccncc4)CC3)CN12 ZINC000060248531 KG Annotated Anodyne O=C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C[C@]2(CO)SC3(CCN(c4ccncc4)CC3)CN12 ZINC000060248533 KG Annotated Anodyne CCc1nc2ccc(C(=O)NCCN3CCNC3=O)cn2c1N(CC)Cc1cccc(Br)c1 ZINC000061895603 KG Annotated Anodyne CC(=O)Nc1cc(-c2cccc(C(=O)NCCN(C)C)c2)cn2c(-c3ccc(S(C)(=O)=O)cc3)cnc12 ZINC000061896368 KG Annotated Anodyne Cc1c(C(=O)NCc2ccccc2C(F)(F)F)sc(=O)n1Cc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000061902816 KG Annotated Anodyne CC(=O)Nc1ccc(CN(C)c2c(C)nc3ccc(C(=O)N4CCN(C(=O)c5ccco5)CC4)cn23)cc1 ZINC000061903700 KG Annotated Anodyne CCc1nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn2c1N(C)C(=O)COc1ccccc1 ZINC000061907532 KG Annotated Anodyne CCc1nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn2c1N(C)C(=O)c1cccc(OC)c1 ZINC000061908886 KG Annotated Anodyne COc1ccc(CN2CCC[C@]3(N[C@H](c4ccc(C(F)(F)F)cc4)[C@@H]4C(=O)N(C)C(=O)[C@@H]43)C2=O)cc1 ZINC000061921197 KG Annotated Anodyne COc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(C(F)(F)F)cc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 ZINC000061921215 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000061921603 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2cc(Br)ccc2S1(=O)=O ZINC000061921606 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2F)Oc2cc(Br)ccc2S1(=O)=O ZINC000061921611 KG Annotated Anodyne COc1ccc(CN2C(=O)[C@@H](CC(=O)NCCCN(C)C)CC(C(=O)N(C(C)C)C(C)C)=C2C)cc1 ZINC000061921645 KG Annotated Anodyne COc1ccc(CN2C(=O)[C@H](CC(=O)NCCCN(C)C)CC(C(=O)N(C(C)C)C(C)C)=C2C)cc1 ZINC000061921647 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1ccc(F)cc1 ZINC000061921735 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1ccccc1F ZINC000061921743 KG Annotated Anodyne COCCCN1C(=O)[C@@H](CC(=O)NC(c2ccccc2)c2ccccc2)CC(C(=O)N2CCOCC2)=C1C ZINC000061921922 KG Annotated Anodyne COCCCN1C(=O)[C@H](CC(=O)NC(c2ccccc2)c2ccccc2)CC(C(=O)N2CCOCC2)=C1C ZINC000061921923 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1cccc(F)c1 ZINC000061922028 KG Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000061922563 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000061922567 KG Annotated Anodyne COc1ncnc2c1ncn2CCCN(CCCc1ccccc1)CCCn1cnc2c(OC)ncnc21 ZINC000061922645 KG Annotated Anodyne CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000061922739 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O ZINC000061922745 KG Annotated Mild O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 ZINC000061922812 KG Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000061923134 KG Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000061923135 KG Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000061923259 KG Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000061923262 KG Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000061923266 KG Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000061923267 KG Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000061923272 KG Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000061923274 KG Annotated Anodyne CCN(CC)C(=O)C1=C(C)N(Cc2ccc(C(C)(C)C)cc2)C(=O)[C@H](CC(=O)NCCN2CCOCC2)C1 ZINC000061923520 KG Annotated Anodyne CCN(CC)C(=O)C1=C(C)N(Cc2ccc(C(C)(C)C)cc2)C(=O)[C@@H](CC(=O)NCCN2CCOCC2)C1 ZINC000061923521 KG Annotated Anodyne CC(=O)c1ccc(OCc2nnn(CC(=O)NS(=O)(=O)Cc3ccccc3)c2-c2ccccc2)cc1 ZINC000061925517 KG Annotated Anodyne CCc1nc2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(CCN(C)C)CC1CC1 ZINC000061925773 KG Annotated Anodyne CCc1nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn2c1N(C=O)Cc1ccc(OC)cc1 ZINC000061926456 KG Annotated Anodyne CCc1nc2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(C)C(=O)c1ccncc1 ZINC000061927002 KG Annotated Anodyne O=C(Cn1cc(COc2ccc(-n3cccc3)cc2)nn1)NS(=O)(=O)c1ccccc1C(F)(F)F ZINC000061929974 KG Annotated Anodyne COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCC3CC3)N21 ZINC000061944566 KG Annotated Anodyne CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SCc3ccc(Cl)cc3)N1[C@@]2(Cc1ccccc1)C(=O)OC ZINC000061944573 KG Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C ZINC000061945042 KG Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCOC)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C ZINC000061945044 KG Annotated Anodyne CC(C)(C)NC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O ZINC000061945061 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12 ZINC000061945578 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000061945582 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc2ccccc12 ZINC000061945585 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12 ZINC000061945591 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc2ccccc12 ZINC000061945601 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Oc1cccc2ccccc12 ZINC000061945643 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12 ZINC000061945650 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)OCc2cnnn2CCCC1=O ZINC000061945730 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12 ZINC000061945744 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1ccc2ccccc2c1 ZINC000061945751 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1ccc2ccccc2c1 ZINC000061945752 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2cccc3ccccc23)OCc2cn(nn2)CCCC1=O ZINC000061945771 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2cccc3ccccc23)OCc2cnnn2CCCC1=O ZINC000061945776 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12 ZINC000061945835 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1ccc2ccccc2c1 ZINC000061945854 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2cccc3ccccc23)OCc2cnnn2CCCC1=O ZINC000061945857 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc2cnnn2CCCC1=O ZINC000061945862 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Oc1ccc2ccccc2c1 ZINC000061945865 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1cccc2ccccc12 ZINC000061945867 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCc2cnnn2CCCC1=O ZINC000061945959 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1cccc2ccccc12 ZINC000061945966 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1cccc2ccccc12 ZINC000061946125 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Oc1ccc2ccccc2c1 ZINC000061946261 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1ccc2ccccc2c1 ZINC000061946291 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc2cnnn2CCCC1=O ZINC000061946293 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc2cn(nn2)CCCC1=O ZINC000061946294 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc2ccccc12 ZINC000061946390 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000061946400 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(C)(C)C)cc2)OCc2cnnn2CCCC1=O ZINC000061946422 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12 ZINC000061946425 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000061946447 KG Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C ZINC000061946968 KG Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C ZINC000061946969 KG Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C ZINC000061946970 KG Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4ccccc34)[C@]12C ZINC000061946971 KG Annotated Anodyne C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCCCC1 ZINC000061946996 KG Annotated Anodyne C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCCCC1 ZINC000061946997 KG Annotated Anodyne CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccc(Cl)cc1 ZINC000061947101 KG Annotated Anodyne CS(=O)(=O)c1ccc(-c2sc3cc4c(cc3c2C(=O)NCCCN2CCOCC2)OCO4)cc1 ZINC000061948000 KG Annotated Anodyne C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000061948328 KG Annotated Anodyne C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000061948373 KG Annotated Anodyne C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C ZINC000061948395 KG Annotated Mild C=CC[C@@H](CC(=O)NCCO)C(=O)NC[C@@H](OC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1 ZINC000061948404 KG Annotated Mild C=CC[C@H](CC(=O)NCCO)C(=O)NC[C@@H](OC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1 ZINC000061948410 KG Annotated Mild O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@@H](CO)Cc1ccccc1 ZINC000061948505 KG Annotated Anodyne C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000061948534 KG Annotated Anodyne O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)OCCNC1=O)N[C@H](CO)Cc1ccccc1 ZINC000061948564 KG Annotated Anodyne C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000061948582 KG Annotated Anodyne C[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000061948612 KG Annotated Anodyne C=CC[C@@H](CC(=O)NCCO)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1 ZINC000061948623 KG Annotated Mild C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)OCCNC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1 ZINC000061948629 KG Annotated Mild C=CC[C@@H](CC(=O)OC(C)(C)C)C(=O)O[C@H](CNC(=O)[C@H](CC=C)CC(=O)NCCO)c1ccccc1 ZINC000061948636 KG Annotated Mild C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)c1ccccc1 ZINC000061948642 KG Annotated Mild C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C ZINC000061948650 KG Annotated Mild CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(C(F)(F)F)cc1 ZINC000061949124 KG Annotated Anodyne CC[C@]12C(=O)N(C)C[C@H]([C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]31)N2C(=O)c1ccc(Cl)c(Cl)c1 ZINC000061949142 KG Annotated Anodyne CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Cl)c(Cl)c1 ZINC000061949174 KG Annotated Anodyne CC(C)(C)OC(=O)NCCCCCNC(=O)c1nc[nH]c1C(=O)NCCCCCNC(=O)OC(C)(C)C ZINC000061949676 KG Annotated Anodyne CCOCCCn1c(=NC(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 ZINC000061966170 KG Annotated Anodyne C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@@]1(C)[C@@H]3O ZINC000618006028 KG Annotated Anodyne C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC[C@@H]4[C@@]1(C)[C@@H]3O ZINC000618006029 KG Annotated Anodyne C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@@]1(C)[C@H]3O ZINC000618006034 KG Annotated Anodyne C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC[C@@H]4[C@@]1(C)[C@H]3O ZINC000618006039 KG Annotated Anodyne CO[C@@H]1C[C@H](OC(C)=O)C(C)(C)/C=C/[C@](C)(O)[C@H](O)[C@]2(OC(C)=O)[C@H](O)[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@H]2/C=C\1C ZINC000618006065 KG Annotated Anodyne CO[C@@H]1C[C@H](OC(C)=O)C(C)(C)/C=C/[C@](C)(O)[C@H](O)[C@@]2(OC(C)=O)[C@@H](/C=C\1C)[C@H](OC(=O)c1ccccc1)[C@@H](C)[C@H]2O ZINC000618006070 KG Annotated Anodyne CO[C@@H]1C[C@H](OC(C)=O)C(C)(C)/C=C/[C@](C)(O)[C@H](O)[C@@]2(OC(C)=O)[C@@H](/C=C\1C)[C@@H](OC(=O)c1ccccc1)[C@@H](C)[C@H]2O ZINC000618006073 KG Annotated Anodyne CO[C@@H]1C[C@H](OC(C)=O)C(C)(C)/C=C/[C@](C)(O)[C@H](O)[C@]2(OC(C)=O)[C@H](O)[C@H](C)[C@H](OC(=O)c3ccccc3)[C@H]2/C=C\1C ZINC000618006075 KG Annotated Anodyne CN(C)CCSSC[C@H](NC(=O)Cc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccccn1 ZINC000618007978 KG Annotated Reactive CCC[C@@H](C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1)N(C)C(=O)OC(C)(C)C ZINC000618008195 KG Annotated Reactive CN(C)CCSSC[C@H](NC(=O)Cc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccncc1 ZINC000618008317 KG Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)CCC(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000618008438 KG Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)COc2ccc(Br)cc2)CC1 ZINC000618008799 KG Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000618008844 KG Annotated Reactive CC(C)[C@@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)N(C)C(=O)OC(C)(C)C ZINC000618008857 KG Annotated Reactive CC(C)[C@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)N(C)C(=O)OC(C)(C)C ZINC000618008858 KG Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)C(C)(C)N(C)C(=O)OCc2ccccc2)CC1 ZINC000618009096 KG Annotated Reactive CC(C)N1CCN(CCNC2CCN(c3cccc(NC(=O)N4CCN(c5nccs5)CC4)c3)CC2)CC1 ZINC000618009145 KG Annotated Anodyne CCC[C@@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)N(C)C(=O)OC(C)(C)C ZINC000618009216 KG Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)C(C)(C)N(C)C(=O)OCc2ccccc2)C1 ZINC000618009335 KG Annotated Reactive CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1 ZINC000618009365 KG Annotated Reactive CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1 ZINC000618009367 KG Annotated Reactive CC(C)[C@@H](C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1)N(C)C(=O)OC(C)(C)C ZINC000618009511 KG Annotated Reactive CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1 ZINC000618009569 KG Annotated Reactive CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1 ZINC000618009570 KG Annotated Reactive Cc1c(-n2c(SC[C@@H]3NC(=O)[C@@H]4[C@H](N3)S[C@@H](C)[C@@H]4C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C ZINC000618012420 KG Annotated Anodyne Cc1c(-n2c(SC[C@@H]3NC(=O)[C@H]4[C@H](C)[C@@H](C)S[C@H]4N3)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C ZINC000618012425 KG Annotated Anodyne Cc1c(-n2c(SC[C@@H]3NC(=O)[C@H]4[C@H](C)[C@H](C)S[C@H]4N3)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C ZINC000618012427 KG Annotated Anodyne Cc1c(-n2c(SC[C@@H]3NC(=O)[C@@H]4[C@H](N3)S[C@H](C)[C@@H]4C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C ZINC000618012428 KG Annotated Anodyne CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)CCC(=O)c2ccc3c(c2)OCCCO3)C1 ZINC000618012442 KG Annotated Reactive CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000618016124 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@H]2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000618016125 KG Annotated Anodyne CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O ZINC000618016126 KG Annotated Anodyne CCN(CC)CCNC(=O)c1ccc(NC(=O)[C@@H]2CC[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=S)N[C@H]3C2)cc1 ZINC000618016690 KG Annotated Anodyne CCN(CC)CCNC(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=S)N[C@H]3C2)cc1 ZINC000618016691 KG Annotated Anodyne CC(=O)N1CCC2(CCCCNC(=O)[C@H](CCCCNC(=O)CCc3cnn(C)c3C)NC(=O)c3ccccc3OC2)CC1 ZINC000618016797 KG Annotated Anodyne O=C1NC[C@@H](Cc2ccccc2)NC(=O)C2(C/C=C/COc3ccccc31)CCN(C(=O)c1cccnn1)CC2 ZINC000618017084 KG Annotated Anodyne CN(C)CCSSCCC(=O)N[C@H]1CCCN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C1 ZINC000618017125 KG Annotated Reactive Cc1nc2ccccn2c1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C(C)C)NC(=O)C1 ZINC000618017215 KG Annotated Anodyne CN(CCCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C)C(=O)CCCc1cn[nH]c1 ZINC000618017230 KG Annotated Anodyne CN(C)CCSSCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C1 ZINC000618017277 KG Annotated Reactive Cc1cc(OCC(=O)N2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)c2ccccc2n1 ZINC000618017292 KG Annotated Anodyne Cc1cc(OCC(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)c2ccccc2n1 ZINC000618017293 KG Annotated Anodyne CC(C)O[C@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1C(=O)NCCSSCCN(C)C ZINC000618017297 KG Annotated Reactive CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccc3nn[nH]c3c2)CC(=O)N1 ZINC000618017368 KG Annotated Anodyne CCO[C@H]1CN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1C(=O)NCCSSCCN(C)C ZINC000618017377 KG Annotated Reactive CC(C)N1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3ncc4ccccc4c3=O)CCO2)C1=O ZINC000618017504 KG Annotated Anodyne CC(C)N1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3ncc4ccccc4c3=O)CCO2)C1=O ZINC000618017506 KG Annotated Anodyne O=C(c1cc2ncc(CCO)cn2n1)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1 ZINC000618017598 KG Annotated Anodyne COc1ccc(-c2ccc(O)c(C(=O)NCCC(=O)NCCSSCCN(C)C)c2)c(OC)c1 ZINC000618017641 KG Annotated Reactive CN(C)CCSSCCC(=O)NC1CCN(C(=O)COc2ccc(Br)cc2)CC1 ZINC000618018356 KG Annotated Reactive CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@H](C)CC)NCc2csc(n2)[C@H](c2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000621430952 KG Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@H](C)CC)NCc2csc(n2)[C@H](c2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC1=O ZINC000621430953 KG Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@H](C)CC)NCc2csc(n2)[C@H](c2ccccc2)NC(=O)[C@H]([C@H](C)O)NC1=O ZINC000621430954 KG Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@H](C)CC)NCc2csc(n2)[C@H](c2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC1=O ZINC000621430955 KG Annotated Anodyne Cc1nc(Cn2c(=O)c3c(nc4n(-c5ccccc5OC(F)(F)F)c(C)cn34)n(C)c2=O)sc1C ZINC000621431761 KG Annotated Anodyne CN(C)CCSSCCNC(=O)[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@H]1c1ccc(-c2nn[nH]n2)cc1 ZINC000621477337 KG Annotated Reactive COc1ccc(Cl)cc1C(=O)N1CC[C@H](C(=O)NCC(=O)COc2c(F)c(F)cc(F)c2F)C1 ZINC000621477663 KG Annotated Anodyne C#CCOc1ccc(Cl)cc1C(=O)N1CC[C@H](C(=O)NCC(=O)COc2c(F)c(F)cc(F)c2F)C1 ZINC000621485819 KG Annotated Mild COc1ccc(Cl)cc1C(=O)NC[C@H](CCl)C(=O)NCC(=O)COc1c(F)c(F)cc(F)c1F ZINC000621485856 KG Annotated Reactive COc1ccc(Cl)cc1C(=O)NC[C@@H](CCl)C(=O)NCC(=O)COc1c(F)c(F)cc(F)c1F ZINC000621485857 KG Annotated Reactive C#CCOc1ccc(Cl)cc1C(=O)N1CCC[C@H](C(=O)NCC(=O)COc2c(F)cccc2F)C1 ZINC000621485920 KG Annotated Mild CN1CCN(c2nc(N/N=C\c3cc(I)ccc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000064252014 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@H](c1ccccc1)n1c(C)c(Cl)nc(NC(=O)OC(C)(C)C)c1=O)C(=O)O ZINC000064361666 KG Annotated Mild CO/N=C1/C(=O)N(CCN(C)[C@H]2CCCN(c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)C2)c2ccccc21 ZINC000064373306 KG Annotated Mild CCCN[C@H]1COCCN1c1nc(Nc2nc(SC)cc(-c3ccc(OC)c(OC)c3)n2)nc(N2CCOC[C@@H]2NCCC)n1 ZINC000064373341 KG Annotated Anodyne CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000064393112 KG Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000064393113 KG Annotated Reactive CCn1cc(C(=O)N/N=C2\C(=O)N(CN3CCCCC3)c3ccc(Br)cc32)c(=O)c2ccc(C)nc21 ZINC000064403836 KG Annotated Reactive COCCCN1C(=O)CO[C@H]2C=CC(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=C[C@H]21 ZINC000064436436 KG Annotated Anodyne COCCCN1C(=O)CO[C@H]2C=CC(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=C[C@@H]21 ZINC000064436439 KG Annotated Anodyne COCCCN1C(=O)CO[C@@H]2C=CC(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=C[C@H]21 ZINC000064436441 KG Annotated Anodyne COCCCN1C(=O)CO[C@@H]2C=CC(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=C[C@@H]21 ZINC000064436444 KG Annotated Anodyne CO/N=C1/C(=O)N(CCN(C)[C@H]2CCCN(c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)C2)c2ccc(F)cc21 ZINC000064436555 KG Annotated Mild CCN(CC)CN1C(=O)/C(=N\NC(=O)c2cn(CC)c3nc(C)ccc3c2=O)c2cc(Br)ccc21 ZINC000064436779 KG Annotated Reactive COc1c(N2CCC[C@H](N(C)CCN3C(=O)/C(=N/O)c4ccccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000064447219 KG Annotated Mild Cc1c(-n2c(Cc3ccc(Cl)cc3)nn(CC(=O)NNC(=S)Nc3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C ZINC000064447526 KG Annotated Reactive COc1cc([C@H]2Oc3c(OC)c([N+](=O)[O-])c4ccc(=O)oc4c3O[C@@H]2COC(C)=O)ccc1OC(C)=O ZINC000064447548 KG Annotated Bother CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(=O)C(F)F)C[C@]1(C)CN ZINC000064460124 KG Annotated Mild C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCOCC1 ZINC000064469023 KG Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCN4CCOCC4)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064480311 KG Annotated Anodyne O=C(N/N=C/c1ccc([N+](=O)[O-])s1)N1CCN(C2=NS(=O)(=O)c3ccccc3N2c2ccccc2)CC1 ZINC000064498980 KG Annotated Reactive COC(=O)Cn1c(C(=O)N(C)C)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21 ZINC000064512254 KG Annotated Anodyne N#Cc1c(-c2ccccc2)cn(-c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1NC(=O)CCC(=O)O ZINC000064512488 KG Annotated Mild C[C@H](NS(=O)(=O)C(F)(F)F)C1CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC1 ZINC000064513671 KG Annotated Anodyne C[C@@H](NS(=O)(=O)C(F)(F)F)C1CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC1 ZINC000064513674 KG Annotated Anodyne COc1cc(/C=C2\CN(P(=O)(O)O)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC ZINC000064526962 KG Annotated Mild C[C@@H]1CN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC[C@H]1CNS(=O)(=O)C(F)(F)F ZINC000064527021 KG Annotated Anodyne C[C@@H]1CN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC[C@@H]1CNS(=O)(=O)C(F)(F)F ZINC000064527192 KG Annotated Anodyne C=CS(=O)(=O)c1ccc(OC)c(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1 ZINC000064528214 KG Annotated Clean CC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC1 ZINC000064528228 KG Annotated Anodyne Cc1cc(=O)oc(C)c1C(=O)N1C[C@@H]2CN(CC[C@@H](c3ccccc3)C3CCN(S(C)(=O)=O)CC3)C[C@@H]2C1 ZINC000064528436 KG Annotated Anodyne Cc1cc(=O)oc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](c3ccccc3)C3CCN(S(C)(=O)=O)CC3)C[C@@H]2C1 ZINC000064528437 KG Annotated Anodyne COc1cc(C(=O)c2ccc(-c3csc(NC(=O)C(C)(C)N)n3)cc2-n2cncn2)cc(OC)c1OC ZINC000064528465 KG Annotated Anodyne Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2Cl)CC2CCN(c3ncccn3)CC2)c1 ZINC000064539977 KG Annotated Mild O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3)o2)nc2c(I)cc(N3CCOCC3)cn12 ZINC000064540152 KG Annotated Anodyne O=C(CN(c1nc(Cl)nc2c1ncn2[C@@H]1CCCCO1)C1CC1)N[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1 ZINC000064540310 KG Annotated Anodyne O=C(CN(c1nc(Cl)nc2c1ncn2[C@H]1CCCCO1)C1CC1)N[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1 ZINC000064540311 KG Annotated Anodyne CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C(/C)NNC(=S)N1CCc2cc(C(=O)N3CCOCC3)ccc21 ZINC000064548322 KG Annotated Clean CC(C)(CNC(=O)[C@](C)(O)C(F)(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 ZINC000064559210 KG Annotated Anodyne CC(C)(CNC(=O)[C@@](C)(O)C(F)(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 ZINC000064559211 KG Annotated Anodyne CCOCCCn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1Cl ZINC000064559403 KG Annotated Anodyne C[C@H](NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1 ZINC000064560857 KG Annotated Anodyne C[C@@H](NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1 ZINC000064560859 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Sc2nc(S)c3c4c(sc3n2)CCCCC4)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000064564356 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Sc2nc(S)c3c4c(sc3n2)CCCCC4)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000064564568 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Sc2nc(S)c3c4c(sc3n2)CCCC4)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000064564631 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Sc2nc(S)c3c4c(sc3n2)CCCC4)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000064573957 KG Annotated Anodyne COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4c(CO)[nH]cc(C)c4=O)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064596926 KG Annotated Anodyne CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 ZINC000064600159 KG Annotated Anodyne CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 ZINC000064600160 KG Annotated Anodyne COC(=O)Cn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccccc3)(C(=O)OC)[C@@H]21 ZINC000064622519 KG Annotated Anodyne COCCO[C@@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC[C@H](C)N ZINC000064624493 KG Annotated Anodyne in-vitro COc1c(N2CCC[C@H](N(C)CCN3C(=O)/C(=N/O)c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000064633641 KG Annotated Mild CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O ZINC000064704924 KG Annotated Anodyne CC(C)(C)[C@@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1 ZINC000064704943 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000064712214 KG Annotated Anodyne COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064712238 KG Annotated Anodyne COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064726128 KG Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCc3c(ccc4[nH]ncc34)O2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000064744145 KG Annotated Anodyne CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC(C)(C)C)c1cccs1 ZINC000006511807 KG Annotated Anodyne CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC(C)(C)C)c1cccs1 ZINC000006511840 KG Annotated Anodyne CCOC(=O)c1sc(Nc2nc(N3CCNCC3)c3c(n2)N(Cc2cc(OC)c(OC)c(OC)c2)CC3)nc1C ZINC000006745282 KG Annotated Anodyne Cc1cc(S(=O)(=O)NCCN(C)C)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O ZINC000653662290 KG Annotated Anodyne COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3c(s1)=CCCC=3)CC2 ZINC000653662924 KG Annotated Anodyne COCCNS(=O)(=O)c1cnc(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)c(C)c1 ZINC000653665224 KG Annotated Anodyne COc1cc(OCc2csc(N3CCS(=O)(=O)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 ZINC000653666166 KG Annotated Anodyne CCC(/C=C/C(=O)O)=C\[C@@H](O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O ZINC000653667291 KG Annotated Reactive CCC(/C=C/C(=O)O)=C\[C@H](O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O ZINC000653667292 KG Annotated Reactive Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4CC(F)F)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F ZINC000653667736 KG Annotated Anodyne Nc1ncc(-c2cc(N3CC(N4CCC(F)(F)CC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F ZINC000653668860 KG Annotated Anodyne CC(=O)N1CCN(S(=O)(=O)c2cnc(-c3ccc4c(c3)CC[C@H](C)N4C(=O)c3ccc(O)cc3O)c(C)c2)CC1 ZINC000653675508 KG Annotated Anodyne Cc1cc(S(=O)(=O)N2CCN(C)CC2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O ZINC000653682126 KG Annotated Anodyne Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O ZINC000653682137 KG Annotated Anodyne COc1ccccc1/C=C/C(=O)c1cccc(OCc2cn(CCC[Si]34OCCN(CCO3)CCO4)nn2)c1 ZINC000653687066 KG Annotated Reactive O=C(/C=C/c1ccccc1)c1cccc(OCc2cn(CCC[Si]34OCCN(CCO3)CCO4)nn2)c1 ZINC000653687072 KG Annotated Reactive COc1ccc(/C=C/C(=O)c2cccc(OCc3cn(CCC[Si]45OCCN(CCO4)CCO5)nn3)c2)cc1 ZINC000653687079 KG Annotated Reactive CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC)NC(=O)[C@@H]2c3ccccc3CCN2C(=O)[C@@H]2CCCN2C1=O ZINC000653689413 KG Annotated Anodyne N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000653689441 KG Annotated Reactive N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000653689442 KG Annotated Reactive COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(CCC[Si]45OCCN(CCO4)CCO5)nn3)cc2)c(OC)c1OC ZINC000653692796 KG Annotated Reactive COc1ccccc1/C=C/C(=O)c1ccc(OCc2cn(CCC[Si]34OCCN(CCO3)CCO4)nn2)cc1 ZINC000653692803 KG Annotated Reactive COc1ccc(/C=C/C(=O)c2cccc(OCc3cn(CCC[Si]45OCCN(CCO4)CCO5)nn3)c2)c(OC)c1 ZINC000653692825 KG Annotated Reactive COc1ccc(/C=C/C(=O)c2cccc(OCc3cn(CCC[Si]45OCCN(CCO4)CCO5)nn3)c2)c(OC)c1OC ZINC000653692844 KG Annotated Reactive Cc1cc(C)c(CNC(=O)c2cc(Br)nc3c2cnn3C2CCN(C(=O)N(C)C)CC2)c(O)n1 ZINC000653693938 KG Annotated Anodyne O=C(/C=C/c1ccccc1)c1ccccc1OCc1cn(CCC[Si]23OCCN(CCO2)CCO3)nn1 ZINC000653695795 KG Annotated Reactive O=C(/C=C/c1ccccc1)c1ccc(OCc2cn(CCC[Si]34OCCN(CCO3)CCO4)nn2)cc1 ZINC000653695826 KG Annotated Reactive COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(CCC[Si]45OCCN(CCO4)CCO5)nn3)cc2)cc1 ZINC000653695827 KG Annotated Reactive COc1ccc(/C=C/C(=O)c2ccccc2OCc2cn(CCC[Si]34OCCN(CCO3)CCO4)nn2)cc1 ZINC000653698583 KG Annotated Reactive COc1ccccc1/C=C/C(=O)c1ccccc1OCc1cn(CCC[Si]23OCCN(CCO2)CCO3)nn1 ZINC000653698639 KG Annotated Reactive COc1ccc(/C=C/C(=O)c2ccccc2OCc2cn(CCC[Si]34OCCN(CCO3)CCO4)nn2)c(OC)c1OC ZINC000653698643 KG Annotated Reactive CN1C(C(=O)/C=C/c2cn(CC(=O)Nc3cccc(C(F)(F)F)c3)nn2)=C(O)c2ccccc2S1(=O)=O ZINC000653699639 KG Annotated Mild C=C1C[C@]23C[C@H](OC(C)=O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46[C@H]([C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36)N(C)C5 ZINC000653700802 KG Annotated Mild C=C1C[C@]23C[C@H](OC(C)=O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46[C@@H]([C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36)N(C)C5 ZINC000653700803 KG Annotated Mild C[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)/C=C/CC2CCCCC2)[C@H](C)OC(=O)[C@@H]2C[C@@H](C)CN2C1=O ZINC000653701011 KG Annotated Anodyne CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC/C=C(\C)C(=O)OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O ZINC000653703218 KG Annotated Anodyne CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3c(-n4cnnn4)ccc(Cl)c3F)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1 ZINC000653705301 KG Annotated Anodyne CCCCCCCCCCN(CCO)C[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653707416 KG Annotated Mild CCCCCCCCCCN(CCO)C[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653707417 KG Annotated Mild CC1=C[C@@]2(C)[C@H]([C@@H](C)[C@H](O)C[C@H]2O)[C@@H](/C=C(\C)C(=O)O)[C@@H]1/C(C)=C/C[C@H](O)C[C@@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C ZINC000653708069 KG Annotated Anodyne O=C(O[C@H]1C[C@H](n2cc(F)c(O)nc2=O)O[C@@H]1CO)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000653708468 KG Annotated Anodyne COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(S(=O)(=O)C(F)(F)F)cc4)CC3)oc2c1 ZINC000653708754 KG Annotated Anodyne CCCCCCCCCCNCCNC[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714163 KG Annotated Mild CCCCCCCCCCNCCNC[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714164 KG Annotated Mild CCCCCCCCCCC[C@H](O)CN(CCO)C[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714179 KG Annotated Mild CCCCCCCCCCC[C@@H](O)CN(CCO)C[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714180 KG Annotated Mild CCCCCCCCCCC[C@H](O)CN(CCO)C[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714181 KG Annotated Mild CCCCCCCCCCC[C@@H](O)CN(CCO)C[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714182 KG Annotated Mild CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1 ZINC000653714976 KG Annotated Anodyne CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3COC4(CNC4)OC3)c2n1 ZINC000653714995 KG Annotated Anodyne CN1C(C(=O)/C=C/c2cn(CC(=O)Nc3ccc(C(F)(F)F)cc3)nn2)=C(O)c2ccccc2S1(=O)=O ZINC000653715432 KG Annotated Mild CCCCCCCCCCNCCCNC[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653716298 KG Annotated Mild CCCCCCCCCCNCCCNC[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653716299 KG Annotated Mild COCC1=NN(c2nc(-c3ccc(OC)cc3)cs2)C(=O)/C1=N\Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1 ZINC000653723601 KG Annotated Mild CCCOc1cc(OCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1 ZINC000653728105 KG Annotated Anodyne C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 ZINC000653728652 KG Annotated Anodyne COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CCC2)C2CCCCC2)cc(OC)c1OC ZINC000653728707 KG Annotated Anodyne S=C1N[C@@H]2C(I)=C(I)C(I)=C(I)[C@@H]2N1 ZINC000653730551 KG Annotated Anodyne S=C1N[C@@H]2C(I)=C(I)C(I)=C(I)[C@H]2N1 ZINC000653730552 KG Annotated Anodyne S=C1N[C@H]2C(I)=C(I)C(I)=C(I)[C@@H]2N1 ZINC000653730553 KG Annotated Anodyne CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000653731210 KG Annotated Anodyne COc1c(NC(=O)C(=O)c2ccc(OCCNC(=O)CC(=O)O)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000653736130 KG Annotated Anodyne C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 ZINC000653737497 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)N/N=C/c2ccc(N(C)C)cc2)SCCS3)cc1 ZINC000653737498 KG Annotated Reactive COC(=O)[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)/C=C/[C@H](CO)NC(=O)[C@@H](C)[C@H]([C@H](C)CCCCCCCCCCCCC(C)C)OC1=O ZINC000653737548 KG Annotated Anodyne Nc1ncnc2c1c(-c1cc(OC[C@@H]3CCCO3)ccc1F)cn2[C@@H]1C[C@H](CN2CCS(=O)CC2)C1 ZINC000653737723 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Sc2ccc(NC(=O)c3ccc4ccc(C)nc4c3O)cn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000653739057 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Sc2ccc(NC(=O)c3ccc4ccc(C)nc4c3O)cn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000653739060 KG Annotated Anodyne COc1ccc([C@@H]2[C@@H](c3ccc(OC)c(OC)c3)C(=O)N2C2CCN(C(=O)n3cncn3)CC2)cc1OC ZINC000653742636 KG Annotated Anodyne C=C1/C=C/C(=O)N(C)CC(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)O[C@H]([C@@H](C)CCCCCCCCCCCC(C)C)[C@@H](C)C(=O)N1 ZINC000653742672 KG Annotated Anodyne Cc1ccn2c(C(=O)NCCC(=O)N3CCN(c4nc(=O)c5cc(C(F)(F)F)cc([N+](=O)[O-])c5s4)CC3)c(C)nc2c1 ZINC000653743734 KG Annotated Bother COc1c(NC(=O)C(=O)c2ccc(OCCN(CC(=O)O)CC(=O)O)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000653745129 KG Annotated Anodyne COc1ccc(N=C(CCNC2=CC(=O)C(C)=C(C)C2=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000653746713 KG Annotated Mild O=[N+]([O-])c1ccc(-c2nnc(C3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)cc1 ZINC000653751829 KG Annotated Bother O=[N+]([O-])c1ccc(-c2nnc(C3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)cc1 ZINC000653751834 KG Annotated Bother COc1ccccc1-c1csc2nc(N3CCO[C@@H](C(N)=O)C3)nc(N3[C@H]4CC[C@H]3CC(OC)C4)c12 ZINC000653756177 KG Annotated Anodyne CC(=O)NCCNS(=O)(=O)c1cnc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c(C)c1 ZINC000653760135 KG Annotated Anodyne O=C(O)c1cn(C2CC2)c2nc(N3C/C(=N/OCc4ccccc4)[C@@H](CNC4CC4)C3)c(F)cc2c1=O ZINC000653760980 KG Annotated Mild O=C(O)c1cn(C2CC2)c2nc(N3C/C(=N/OCc4ccccc4)[C@H](CNC4CC4)C3)c(F)cc2c1=O ZINC000653760982 KG Annotated Mild Cn1nccc1-c1ccc2[nH]cc(C(N)=O)c(=Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)c2c1 ZINC000653762738 KG Annotated Anodyne Cc1cc(S(=O)(=O)NCCCC(N)=O)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 ZINC000653764999 KG Annotated Anodyne Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4C/C(=N/OCc5ccccc5)[C@@H](CNC5CC5)C4)nc32)c(F)cc1F ZINC000653766953 KG Annotated Mild Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4C/C(=N/OCc5ccccc5)[C@H](CNC5CC5)C4)nc32)c(F)cc1F ZINC000653766954 KG Annotated Mild O=C(O)c1cn([C@@H]2C[C@@H]2F)c2nc(N3C/C(=N/OCc4ccccc4)[C@@H](CNC4CC4)C3)c(F)cc2c1=O ZINC000653767600 KG Annotated Mild O=C(O)c1cn([C@@H]2C[C@@H]2F)c2nc(N3C/C(=N/OCc4ccccc4)[C@H](CNC4CC4)C3)c(F)cc2c1=O ZINC000653767601 KG Annotated Mild CCc1c(CNC(=O)c2ccc(N)nc2)c(CC)c(CNC(=O)c2ccc(N)nc2)c(CC)c1CNC(=O)c1ccc(N)nc1 ZINC000653767653 KG Annotated Anodyne CN(C)CCN(C)CC1CCN(c2nc(N3CC[C@@H](C(N)=O)C3)nc3scc(-c4ccccc4)c23)CC1 ZINC000653768314 KG Annotated Anodyne Nc1ncc(-c2cc(N3CC(N4CCC(F)(F)C4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F ZINC000653769243 KG Annotated Anodyne COC1C[C@@H]2CC[C@H](C1)N2c1nc(N2CCN[C@@H](C(N)=O)C2)nc2scc(-c3ccccc3Cl)c12 ZINC000653778090 KG Annotated Anodyne Cc1cc(=O)oc2c(-c3nn(-c4ccc(C(N)=O)cc4)cc3C=O)c(O)c(-c3nn(-c4ccc(C(N)=O)cc4)cc3C=O)cc12 ZINC000653782740 KG Annotated Anodyne CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2cccc(N)c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O ZINC000653784781 KG Annotated Anodyne COC(=O)Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21 ZINC000653785963 KG Annotated Anodyne N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])[C@@]12C(=O)c1ccc(Br)c3c(Br)ccc2c13 ZINC000653786718 KG Annotated Reactive N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])[C@]12C(=O)c1ccc(Br)c3c(Br)ccc2c13 ZINC000653786719 KG Annotated Reactive Nc1cccc(-n2cc(C(=O)N3CCN(C(=O)c4coc5ccccc5c4=O)CC3)c3cc(N)ccc32)c1 ZINC000653787769 KG Annotated Anodyne C[C@]1(COc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 ZINC000653787789 KG Annotated Bother Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2nc(=N)nc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)[nH]2)C(F)(F)F)n1 ZINC000653790483 KG Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2nc(=N)nc(N3CCC4(CC3)CN[C@@H](C(=O)O)C4)[nH]2)C(F)(F)F)n1 ZINC000653790484 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](CN(C(=O)[C@@H]4CCC(=O)N4Cc4ccccc4Br)C3)C2)cc1 ZINC000653791854 KG Annotated Anodyne C/C(=C\C(=O)N[C@H](C(=O)N(C)CC(=O)N(C)c1ccccc1)C(C)(C)C)c1ccc(OP(=O)(O)O)cc1 ZINC000653793174 KG Annotated Anodyne Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)CCCCCOc4ccc5c(c4)C(=O)C(=O)[C@@H]4C(C)(C)CCC[C@]54C)nn3)[C@@H](CO)O2)c(=O)nc1O ZINC000653793625 KG Annotated Clean CC(C)(C)OC(=O)NC(=NCCCc1cc(C(=O)NCc2ccncc2)no1)NC(=O)OC(C)(C)C ZINC000653795376 KG Annotated Mild CCOC(=O)[C@@H]1[C@H](c2cc3ccccc3[nH]2)N[C@H](c2cc3ccccc3[nH]2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000653795622 KG Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cc3ccccc3[nH]2)N[C@@H](c2cc3ccccc3[nH]2)[C@H](C(=O)OCC)S1(=O)=O ZINC000653795623 KG Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cc3ccccc3[nH]2)N[C@H](c2cc3ccccc3[nH]2)[C@H](C(=O)OCC)S1(=O)=O ZINC000653795624 KG Annotated Anodyne CCOC(=O)[C@@H]1[C@H](c2cc3ccccc3[nH]2)N[C@@H](c2cc3ccccc3[nH]2)[C@@H](C(=O)OCC)S1(=O)=O ZINC000653795625 KG Annotated Anodyne NS(=O)(=O)c1ccc(-c2nc(SCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccccc2)cc1 ZINC000653795729 KG Annotated Clean O=C(/C=C/c1ccccc1)N[C@@H](COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)NC1CCCCC1 ZINC000653796658 KG Annotated Bother Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc([C@@H]3CCN(C[C@H](N)C(=O)O)C3)nc(N)n2)C(F)(F)F)n1 ZINC000653799644 KG Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC(Nc4nn[nH]n4)CC3)nc(N)n2)C(F)(F)F)n1 ZINC000653799712 KG Annotated Anodyne COc1ccc(-c2cc(OC)c(O)c(Oc3c(OC)cc([C@@H](O)[C@H](O)CO)cc3OC)c2)c(OC)c1 ZINC000653801561 KG Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CC4(CN[C@@H](C(=O)O)C4)C3)nc(N)n2)C(F)(F)F)n1 ZINC000653802190 KG Annotated Anodyne Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CC4(CN[C@H](C(=O)O)C4)C3)nc(N)n2)C(F)(F)F)n1 ZINC000653802191 KG Annotated Anodyne Cc1c(OCC(=O)N2C[C@H](C)O[C@H](C)C2)ccc2c(=O)c3ccc(OCC(=O)N4C[C@H](C)O[C@H](C)C4)cc3oc12 ZINC000653813315 KG Annotated Bother Cc1c(OCC(=O)N2C[C@H](C)O[C@H](C)C2)ccc2c(=O)c3ccc(OCC(=O)N4C[C@H](C)O[C@@H](C)C4)cc3oc12 ZINC000653813317 KG Annotated Bother Cc1c(OCC(=O)N2C[C@H](C)O[C@H](C)C2)ccc2c(=O)c3ccc(OCC(=O)N4C[C@@H](C)O[C@H](C)C4)cc3oc12 ZINC000653813320 KG Annotated Bother Cc1c(OCC(=O)N2C[C@H](C)O[C@@H](C)C2)ccc2c(=O)c3ccc(OCC(=O)N4C[C@H](C)O[C@H](C)C4)cc3oc12 ZINC000653813323 KG Annotated Bother COc1cc([C@@H]2C3=C(COC3=O)N(CCCn3ccnc3)c3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000653823227 KG Annotated Anodyne COc1cc([C@H]2C3=C(COC3=O)N(CCCn3ccnc3)c3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000653823228 KG Annotated Anodyne CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NCc4cc(Cl)cc(Cl)c4)CC3)nc21 ZINC000653825397 KG Annotated Anodyne O=c1oc2ccc(I)cc2c(=O)n1-c1ccc(I)cc1F ZINC000653830106 KG Annotated Anodyne C[C@@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccc(F)cc1OCC(F)(F)F ZINC000653833203 KG Annotated Anodyne C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccc(F)cc1OCC(F)(F)F ZINC000653833204 KG Annotated Anodyne COc1cc(Br)ccc1OCCN[C@@H](C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1 ZINC000653833262 KG Annotated Anodyne O=C1C=C(N2CC2)C(=O)C(c2cc(-c3ccc(C(=O)N4CCC(C(F)(F)F)CC4)s3)on2)=C1N1CC1 ZINC000653833278 KG Annotated Mild O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCCOC(=O)Nc1cc(CNCCS)nc(CNCCS)c1 ZINC000653833407 KG Annotated Mild CN(C)c1ccc(-c2nc(NNc3csc(Nc4ccc(S(N)(=O)=O)cc4)n3)nc(O)c2C#N)cc1 ZINC000653836209 KG Annotated Mild C=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1[C@@H](OC(C)=O)C1=C(C)C(=O)O[C@]13[C@H]2CC1=C2[C@@H]3/C(=C(\C)C(=O)OC)C(=O)[C@H](O)[C@@]2(C)[C@@H]2C[C@H]12 ZINC000653838515 KG Annotated Mild CN1c2ccccc2C(=O)N2CCc3c(n(CCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ccccc34)[C@@H]21 ZINC000653838687 KG Annotated Clean CN1c2ccccc2C(=O)N2CCc3c(n(CCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ccccc34)[C@H]21 ZINC000653838691 KG Annotated Clean CN1c2ccccc2C(=O)N2CCc3c(n(CCOC(=O)CCC(=O)OCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ccccc34)[C@@H]21 ZINC000653838815 KG Annotated Clean CN1c2ccccc2C(=O)N2CCc3c(n(CCOC(=O)CCC(=O)OCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ccccc34)[C@H]21 ZINC000653838816 KG Annotated Clean CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)NN=C4C(F)(F)F)cc2CS1(=O)=O ZINC000653843515 KG Annotated Anodyne C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCN2CCCC2)n3C)cc1 ZINC000653844202 KG Annotated Anodyne CC(=O)O[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2ccc(=O)n(C(=O)c3ccccc3)c2=O)[C@@H]1OC(C)=O ZINC000653844333 KG Annotated Reactive Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21 ZINC000653850193 KG Annotated Anodyne CN1CCN(c2ccc(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)c2cnc(O)cc2C(F)(F)F)CC1 ZINC000653853407 KG Annotated Anodyne COc1cc2c3c(n(CCCN4CCOCC4)c(=O)c2cc1OC(=O)c1cccnc1)-c1cc2c(cc1C3=O)OCO2 ZINC000653857551 KG Annotated Clean O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCC3)c2)CC1 ZINC000653861111 KG Annotated Anodyne CCOC(=O)c1cn(-c2cc(C(F)(F)F)cc3c(=O)nc(N4CCC5(CC4)OC[C@H](C)O5)sc23)nn1 ZINC000653861727 KG Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1C[C@H](O[C@@H](C(=O)OCCN1CCOCC1)c1ccccc1)/C(C)=C/CC[C@@]1(C)O[C@@H]21 ZINC000653864143 KG Annotated Mild C=C1C(=O)O[C@H]2[C@H]1C[C@H](O[C@H](C(=O)OCCN1CCOCC1)c1ccccc1)/C(C)=C/CC[C@@]1(C)O[C@@H]21 ZINC000653864144 KG Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CC/C(CO[C@@H](C(=O)OCCN1CCOCC1)c1ccccc1)=C/CC[C@@]1(C)O[C@@H]21 ZINC000653866722 KG Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CC/C(CO[C@H](C(=O)OCCN1CCOCC1)c1ccccc1)=C/CC[C@@]1(C)O[C@@H]21 ZINC000653866723 KG Annotated Mild CCN(C(=O)CO)[C@H]1CN(C(=NC#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(C)c1 ZINC000653869527 KG Annotated Mild CCN(C(=O)CO)[C@@H]1CN(C(=NC#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(C)c1 ZINC000653869528 KG Annotated Mild CCN(C(=O)CO)[C@@H]1CN(C(=NC#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Br)cc1 ZINC000653870685 KG Annotated Mild CCN(C(=O)CO)[C@H]1CN(C(=NC#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Br)cc1 ZINC000653870688 KG Annotated Mild C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@]2(O)[C@@H]([C@H]1OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@](C)(O)[C@H]2OC(C)=O ZINC000653873391 KG Annotated Mild NCCCCNCC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CC(N)=O)Cc1cccc(F)c1)Cc1cccc(F)c1)Cc1cccc(F)c1)Cc1cccc(F)c1 ZINC000653873815 KG Annotated Anodyne C[C@@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CN(CCN)C(=O)CN(C(=O)CN(C(=O)CNCCN)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1 ZINC000653873836 KG Annotated Anodyne CCOc1ccc(N(Cc2ccc(N(CC(=O)OC)S(C)(=O)=O)cc2)S(=O)(=O)Cc2ccccc2)cc1C(=O)OC ZINC000653874528 KG Annotated Anodyne CC(C)CCN(CC(=O)N(CC(N)=O)[C@@H](C)c1ccccc1)C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(CCC(C)C)C(=O)CNCCCCN)[C@@H](C)c1ccccc1 ZINC000653876641 KG Annotated Anodyne COc1ccc(-n2c(C)nc3c(NCCN4CCOCC4)nc(-c4cccc(C(=O)N(C)C)c4)nc32)cc1OC ZINC000653878465 KG Annotated Anodyne O=C1OCC/C1=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1ccc2cc(Br)[nH]c2c1=O ZINC000653880670 KG Annotated Anodyne CCc1cnc(N2CCC(n3ncc4cc(-c5cc(F)c(C(=O)NCCO)cc5F)ncc43)CC2)nc1 ZINC000653882172 KG Annotated Anodyne COc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OC(=O)c1cccnc1)C(=O)c1cc2c(cc1-3)OCO2 ZINC000653882239 KG Annotated Clean O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1 ZINC000653886927 KG Annotated Anodyne NCCCCNCC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CC(N)=O)Cc1ccc(F)cc1)Cc1ccc(F)cc1)Cc1ccc(F)cc1)Cc1ccc(F)cc1 ZINC000653887011 KG Annotated Anodyne COc1ccc(-n2c(-c3ccc(CO)cc3)nc3c(NCCN4CCOCC4)nc(C)nc32)cc1OC ZINC000653887026 KG Annotated Anodyne C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc(-n5cc(CN(C)C)nn5)c4s3)CC2)O1 ZINC000653887138 KG Annotated Anodyne NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)cc2-c2ccccc2O)cc1 ZINC000653887169 KG Annotated Reactive NCCc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)cc4)c3)CC2)c1 ZINC000653887947 KG Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)CCCC(=O)OCCOC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000653894781 KG Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)CCC(=O)OCCOC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000653894882 KG Annotated Mild CCN(C(=O)CO)[C@H]1CN(C(=NC#N)Nc2cccc(OC(F)F)n2)N=C1c1ccc(Cl)c(Cl)c1 ZINC000653894997 KG Annotated Mild Cc1nccn(-c2ccc(-c3cc4cnc(NC5COC5)nc4n(C[C@@H]4CCNCC4(F)F)c3=O)c(Cl)c2)c1=O ZINC000653899308 KG Annotated Anodyne Cc1nccn(-c2ccc(-c3cc4cnc(NC5COC5)nc4n(C[C@H]4CCNCC4(F)F)c3=O)c(Cl)c2)c1=O ZINC000653899309 KG Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)CCCC(=O)OCCOCCOC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000653905223 KG Annotated Mild C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](c2ccnc(C(N)=O)c2F)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)CC1CCCCC1 ZINC000653909273 KG Annotated Anodyne C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](c2ccnc(C(N)=O)c2F)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)CC1CCCCC1 ZINC000653909274 KG Annotated Anodyne COc1ccc(-n2c(-c3ccc(C=O)cc3)nc3c(NCCN4CCOCC4)nc(C)nc32)cc1OC ZINC000653912921 KG Annotated Anodyne CC1=NN(c2ccc(F)cc2)C(=O)/C1=C/c1cn(C[C@H](O)CNCCCN2CCOCC2)c2ccccc12 ZINC000653915961 KG Annotated Clean CC1=NN(c2ccc(F)cc2)C(=O)/C1=C/c1cn(C[C@@H](O)CNCCCN2CCOCC2)c2ccccc12 ZINC000653915962 KG Annotated Clean CC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1cn(C[C@H](O)CNCCCN2CCOCC2)c2ccccc12 ZINC000653915984 KG Annotated Clean CC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1cn(C[C@@H](O)CNCCCN2CCOCC2)c2ccccc12 ZINC000653915985 KG Annotated Clean CC1=NN(c2ccccc2F)C(=O)/C1=C/c1cn(C[C@H](O)CNCCCN2CCOCC2)c2ccccc12 ZINC000653919274 KG Annotated Clean CC1=NN(c2ccccc2F)C(=O)/C1=C/c1cn(C[C@@H](O)CNCCCN2CCOCC2)c2ccccc12 ZINC000653919275 KG Annotated Clean CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1cn(C[C@@H](O)CNCCCN2CCOCC2)c2ccccc12 ZINC000653919289 KG Annotated Clean CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1cn(C[C@H](O)CNCCCN2CCOCC2)c2ccccc12 ZINC000653919290 KG Annotated Clean CC1=CC[C@H]([C@](C)(O)[C@H]2CC[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)OC(=O)C=C[C@@]56C[C@@]46C[C@H](O)[C@]23C)OC1=O ZINC000066073757 KG Annotated Anodyne COc1c(C)c2c(c(O)c1CCO[P@](=O)(O)CC[P@@](=O)(O)OCCc1c(O)c3c(c(C)c1OC)COC3=O)C(=O)OC2 ZINC000066074877 KG Annotated Anodyne O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@@H](n2cnc3c(Br)ncnc32)OCc2ccccc21 ZINC000066076405 KG Annotated Bother O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@H](n2cnc3c(Br)ncnc32)OCc2ccccc21 ZINC000066076407 KG Annotated Bother CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](Oc3ccccc3)C(=O)N2c2ccc(OC)cc2)CN(C)C12C(=O)c1ccccc1C2=O ZINC000066077917 KG Annotated Clean CCCCCCCCCCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC=N[C@@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066078539 KG Annotated Mild CCCCCCCCCCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@@H]4C(=O)NC=N[C@@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066078543 KG Annotated Mild CCCCCCCCCCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC=N[C@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066078546 KG Annotated Mild CCCCCCCCCCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@@H]4C(=O)NC=N[C@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066078551 KG Annotated Mild CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(S(=O)(=O)N(C)C)CC1 ZINC000066097205 KG Annotated Anodyne CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CC(N2CCN(S(=O)(=O)N(C)C)CC2)C1 ZINC000066097221 KG Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](Oc3ccccc3)C(=O)N2c2ccc(OC)cc2)CN(C)[C@]12C(=O)Nc1ccccc12 ZINC000066098634 KG Annotated Anodyne CC(=O)O[C@H]1[C@@H](C(=O)c2cnc3sc(C(=O)c4ccc(Br)cc4)cn23)O[C@@H]2OC(C)(C)O[C@@H]21 ZINC000066100391 KG Annotated Anodyne CC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cc(Br)c(=O)[nH]c1=O)OCOC(=O)C(C)(C)C ZINC000066101342 KG Annotated Anodyne CC(C)(C)C(=O)OCOP(=O)(C/C=C\Cn1cc(Br)c(=O)[nH]c1=O)OCOC(=O)C(C)(C)C ZINC000066102121 KG Annotated Anodyne CCOC(=O)c1c(-c2ccc(O)cc2)c(C#N)c(=O)n(/N=C(\C)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1N ZINC000066102438 KG Annotated Mild CO[C@H]1[C@@H](C(=O)c2cn3cc(C(=O)c4ccc(Br)cc4)nc3s2)O[C@@H]2OC(C)(C)O[C@@H]21 ZINC000066103890 KG Annotated Anodyne CCOC(=O)c1c(-c2ccc(O)c(OC)c2)c(C#N)c(=O)n(/N=C(\C)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1N ZINC000066104572 KG Annotated Mild COCC(=O)N[C@H]1Cc2ccc(OC)c(c2)Cc2ccc(cc2)Oc2cccc(c2)CN(CCCN2CCN(CCCN)CC2)C1=O ZINC000066111970 KG Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nnc(-c5ccc([N+](=O)[O-])s5)s4)CC3)c(F)c2)C(=O)O1 ZINC000066112027 KG Annotated Bother CO[C@H]1[C@@H](C(=O)c2cnc3sc(C(=O)c4ccc(Br)cc4)cn23)O[C@@H]2OC(C)(C)O[C@@H]21 ZINC000066112483 KG Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C4=NS(=O)(=O)c5ccccc5N4c4ccccc4)CC3)c(F)c2)C(=O)O1 ZINC000066123126 KG Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C ZINC000066123799 KG Annotated Anodyne CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(C(C)(C)C)cc1 ZINC000066123918 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1 ZINC000066123928 KG Annotated Anodyne O=C(NCCCNC(=O)c1nc[nH]c1C(=O)Nc1ccc(Cl)cc1)c1nc[nH]c1C(=O)Nc1ccc(Cl)cc1 ZINC000066124075 KG Annotated Anodyne O=C1O[C@@H](CNC2=NS(=O)(=O)c3ccccc3N2c2ccccc2)CN1c1ccc(N2CCOCC2)c(F)c1 ZINC000066124123 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000066124240 KG Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000066128491 KG Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000066128493 KG Annotated Anodyne Cc1ccc(NC(=O)c2[nH]cnc2C(=O)NCCCCNC(=O)c2nc[nH]c2C(=O)Nc2ccc(C)cc2)cc1 ZINC000066128918 KG Annotated Anodyne CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000066129102 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@@H](CO)N(C(=O)Nc2ccc(C(F)(F)F)cc2)C3=N1 ZINC000066129187 KG Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)C1CCCCC1 ZINC000066129385 KG Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000066136458 KG Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000066136484 KG Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000066136485 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O ZINC000066136580 KG Annotated Anodyne C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1 ZINC000066136602 KG Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N2CCCCC2)[C@@]31C ZINC000066138626 KG Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N2CCCCC2)[C@@]31C ZINC000066138630 KG Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000066138822 KG Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000066138827 KG Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(F)cc1 ZINC000066148167 KG Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000066148260 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O ZINC000066148310 KG Annotated Anodyne C=CCN1c2ccccc2[C@@]23CCC(=O)N(Cc4cc(OC)c(OC)c(OC)c4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000066148673 KG Annotated Anodyne C=CCN1c2ccccc2[C@]23CCC(=O)N(Cc4cc(OC)c(OC)c(OC)c4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13 ZINC000066148675 KG Annotated Mild C=CCN1c2ccccc2[C@@]23CCC(=O)N(Cc4cc(OC)c(OC)c(OC)c4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13 ZINC000066148677 KG Annotated Mild CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000066148825 KG Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000066148827 KG Annotated Anodyne Cc1cccc(C)c1-c1ccc(CN2[C@H](CC(C)C)C(=O)N(Cc3cn(CCO)nn3)CCS2(=O)=O)cc1 ZINC000066148949 KG Annotated Anodyne Cc1cccc(C)c1-c1ccc(CN2[C@@H](CC(C)C)C(=O)N(Cc3cn(CCO)nn3)CCS2(=O)=O)cc1 ZINC000066148952 KG Annotated Anodyne O=C1C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N(CCc2ccccc2)S(=O)(=O)N1CCc1ccccc1 ZINC000066156548 KG Annotated Bother CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000066156967 KG Annotated Anodyne CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000066156969 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(CC=C(C)C)c3ccccc3[C@]23CCC(=O)N(CCc2ccccn2)C3=N1 ZINC000066157248 KG Annotated Anodyne C[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCOCC1 ZINC000066157560 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000066157609 KG Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccccc1 ZINC000066165819 KG Annotated Anodyne CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCCCC2)C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N1CC3 ZINC000066165836 KG Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000066165921 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@]2([C@H]3CCCCN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2 ZINC000066166485 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O ZINC000066166548 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O ZINC000066166651 KG Annotated Anodyne COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1cccc(OC)c1 ZINC000066166823 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2COC1=O ZINC000066167208 KG Annotated Anodyne C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1 ZINC000066167218 KG Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCN2CCOCC2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1 ZINC000066167254 KG Annotated Anodyne COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCCN2CCOCC2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1 ZINC000066167255 KG Annotated Anodyne Cc1ccc2nnc(C(=O)NCCCOCCCCOCCCNC(=O)c3nnc4ccc(C)cc4c3N)c(N)c2c1 ZINC000066251543 KG Annotated Anodyne Cc1cc(=O)n2c3ccccc3n(C[C@H](O)N3CCN(CCOc4ccc(Cl)cc4)CC3)c2c1C#N ZINC000066252024 KG Annotated Mild CCCC(=O)N1C(=O)[C@]2(SC[C@H]3C(=O)N(Cc4cc(OC)c(OC)c(OC)c4)C(=O)N32)c2cc(C)ccc21 ZINC000066252094 KG Annotated Anodyne COc1cc(CN2C(=O)[C@@H]3CS[C@]4(C(=O)Nc5ccc(Br)cc54)N3C2=O)cc(OC)c1OC ZINC000066252504 KG Annotated Anodyne Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@H](CC(C)C)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000066258795 KG Annotated Mild in-vitro Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@H](Cc3ccccc3)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000066258989 KG Annotated Mild O=C(C[C@@H](c1ccc(F)cc1)c1cccc(F)c1)N1CCN(Cc2nc(C(=O)N3CCOCC3)co2)CC1 ZINC000066259297 KG Annotated Anodyne O=C(C[C@H](c1ccc(F)cc1)c1cccc(F)c1)N1CCN(Cc2nc(C(=O)N3CCOCC3)co2)CC1 ZINC000066259298 KG Annotated Anodyne COc1ccc([C@@H](CC(=O)N2CCN(Cc3nc(C(=O)N4CCOCC4)co3)CC2)c2cccc(F)c2)cc1 ZINC000066259347 KG Annotated Anodyne COc1ccc([C@H](CC(=O)N2CCN(Cc3nc(C(=O)N4CCOCC4)co3)CC2)c2cccc(F)c2)cc1 ZINC000066259348 KG Annotated Anodyne COC(=O)[C@@H](CSSC[C@H](NCCC(=O)c1cccs1)C(=O)OC)NCCC(=O)c1cccs1 ZINC000066264071 KG Annotated Reactive COC(=O)[C@H](CSSC[C@H](NCCC(=O)c1cccs1)C(=O)OC)NCCC(=O)c1cccs1 ZINC000066264073 KG Annotated Reactive COC(=O)[C@@H](CSSC[C@@H](NCCC(=O)c1cccs1)C(=O)OC)NCCC(=O)c1cccs1 ZINC000066264075 KG Annotated Reactive O=C(O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2[C@@H](C(=O)O[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)[C@H]1c1ccc(O)c(O)c1 ZINC000067838949 KG Annotated Clean in-man O=C(O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2[C@@H](C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)[C@H]1c1ccc(O)c(O)c1 ZINC000067838950 KG Annotated Clean in-man O=C(O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2[C@H](C(=O)O[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)[C@H]1c1ccc(O)c(O)c1 ZINC000067838954 KG Annotated Clean in-man O=C(O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2[C@H](C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)[C@H]1c1ccc(O)c(O)c1 ZINC000067838956 KG Annotated Clean in-man C=C1[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=O)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000067902610 KG Annotated Mild CC(C)=CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000067906329 KG Annotated Anodyne CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C/2CO[C@@H]1OC[C@@H](O)[C@@H](OC(C)=O)[C@@H]1O ZINC000067957781 KG Annotated Anodyne COc1cc(OC)c(Cl)c(-c2ccc(C(=O)/N=c3\[nH]cc(CN4CCN(C)CC4)[nH]3)c3nccnc23)c1F ZINC000068152925 KG Annotated Anodyne O=C(O)Cn1nnc(-c2cncc(-c3cn(Cc4cc(Br)c(Br)c(Br)c4)nn3)c2)n1 ZINC000068200287 KG Annotated Anodyne O=C(N[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCS(=O)(=O)CC2)C1)c1ccccc1 ZINC000068246390 KG Annotated Anodyne C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](O)(C(N)=O)C(F)(F)F)s1 ZINC000068247683 KG Annotated Mild O=C1c2cc(CCN3CCC(Cc4ccc(Br)c(OCCO)c4)CC3)ccc2OC[C@H]1O ZINC000068251392 KG Annotated Anodyne COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1 ZINC000007059115 KG Annotated Anodyne COc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1 ZINC000007059859 KG Annotated Anodyne C[C@@]12COC3=CC(=O)C=C[C@]3(c3cc(O)c(O)cc3C1)[C@H]2C1=C[C@@]23C[C@@](O)(COC2=CC1=O)Cc1cc(O)c(O)cc13 ZINC000070450906 KG Annotated Mild in-vitro biogenic Oc1ccc2c(c1)OC[C@@](O)([C@H]1O[C@]34c5cc(O)c(O)cc5C[C@]3(COc3cc(O)ccc34)O1)Cc1cc(O)c(O)cc1-2 ZINC000070450936 KG Annotated Clean in-vitro biogenic Oc1ccc2c(c1)OC[C@@](O)([C@@H]1O[C@]34c5cc(O)c(O)cc5C[C@]3(COc3cc(O)ccc34)O1)Cc1cc(O)c(O)cc1-2 ZINC000070451007 KG Annotated Clean in-vitro biogenic COC(=O)C[C@](O)(Cc1ccccc1)C(=O)OC1=C2c3cc4c(cc3CCN3CCC[C@]23C=C1OC)OCO4 ZINC000070454222 KG Annotated Anodyne in-vitro biogenic C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(C(C)(C)O)CC(=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000070454249 KG Annotated Mild in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)C3 ZINC000070454317 KG Annotated Mild in-vitro biogenic C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]4C(=O)C[C@]3(C2)[C@H]1OC(C)=O ZINC000070454320 KG Annotated Mild in-vitro biogenic C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000070454585 KG Annotated Mild in-vitro biogenic CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000070454710 KG Annotated Anodyne in-man biogenic C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000070454711 KG Annotated Mild in-vitro biogenic CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@@H]2C(=O)C(=O)C(COC(=O)C[C@@](C)(O)CC(=O)O)=C[C@@]21O ZINC000070455364 KG Annotated Mild in-vitro biogenic C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](OC(=O)c1ccccc1)[C@]1(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000070457355 KG Annotated Mild in-vitro biogenic CCCCCCCCCCCCCOC(=O)[C@@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1 ZINC000070462986 KG Annotated Mild CCCCCCCCCCCCCOC(=O)[C@@H]1CC[C@@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1 ZINC000070462987 KG Annotated Mild CO[C@@H](C(=O)N[C@H]1CC[C@@H](C(=O)OCCCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C ZINC000070462994 KG Annotated Anodyne CO[C@@H](C(=O)N[C@H]1CC[C@H](C(=O)OCCCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C ZINC000070462995 KG Annotated Anodyne CO[C@@H](C(=O)N[C@@H]1CC[C@@H](C(=O)OCCCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C ZINC000070462996 KG Annotated Anodyne CO[C@@H](C(=O)N[C@@H]1CC[C@H](C(=O)OCCCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C ZINC000070462997 KG Annotated Anodyne CO[C@@H](C(=O)N[C@H]1CC[C@@H](C(=O)OCCCCCCCCCCC(C)C)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C ZINC000070463002 KG Annotated Anodyne CO[C@@H](C(=O)N[C@H]1CC[C@H](C(=O)OCCCCCCCCCCC(C)C)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C ZINC000070463003 KG Annotated Anodyne CO[C@@H](C(=O)N[C@@H]1CC[C@@H](C(=O)OCCCCCCCCCCC(C)C)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C ZINC000070463004 KG Annotated Anodyne CO[C@@H](C(=O)N[C@@H]1CC[C@H](C(=O)OCCCCCCCCCCC(C)C)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C ZINC000070463005 KG Annotated Anodyne COC[C@H]1OC(=O)/C(=C/N2CCN(C3CCCCC3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@H]34)[C@]21C ZINC000070463533 KG Annotated Mild COC[C@H]1OC(=O)/C(=C/N2CCN(Cc3ccccc3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@H]34)[C@]21C ZINC000070463534 KG Annotated Mild COC[C@H]1OC(=O)/C(=C/N2CCN(c3ccccc3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@H]34)[C@]21C ZINC000070463535 KG Annotated Mild COC[C@H]1OC(=O)/C(=C/N2CCC(N3CCCCC3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@H]34)[C@]21C ZINC000070463543 KG Annotated Mild COC(=O)c1ccc(C(=O)/N=C(\Nc2ccc3oc(C)cc3c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)nc1 ZINC000070707307 KG Annotated Mild Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(=O)O)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 ZINC000070707384 KG Annotated Mild COc1cc(O)c2c(c1Br)C(=O)OCCCCC(=S)N[C@H](c1nc(CN)no1)CSC2 ZINC000071280908 KG Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@]2(CCN(c3ncncc3C3CC3)C2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000071296456 KG Annotated Anodyne CNC(=O)Oc1ccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)cc1Br ZINC000071296570 KG Annotated Anodyne OC[C@H]1O[C@@H](CNc2nc(I)nc3[nH]cnc23)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000071296969 KG Annotated Anodyne COc1cc([C@@H]2c3c(cc4c(c3OC)OCO4)C[C@@H](COC(C)=O)[C@H]2COC(C)=O)cc(OC)c1O ZINC000071316130 KG Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000071316300 KG Annotated Anodyne CC1(C)O[C@@H]2[C@H](O1)[C@H](n1c(SCc3cc4cc(Br)ccc4oc3=O)nc3cncnc31)O[C@@H]2CO ZINC000071316542 KG Annotated Anodyne COc1cc(O)c2c(c1Br)C(=O)OCCCCC(=O)N[C@H](c1nc(C)no1)CSC2 ZINC000071316632 KG Annotated Anodyne COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@H]3CO)cc2OC)ccc1O ZINC000071316644 KG Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@H]3CO)cc2OC)ccc1O ZINC000071316646 KG Annotated Anodyne in-vitro COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@H]3CO)cc2OC)ccc1O ZINC000071316647 KG Annotated Anodyne Cc1cccc(C)c1S(=O)(=O)N1CCC[C@H]1[C@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1 ZINC000071316648 KG Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@]2(CCc3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000071316730 KG Annotated Anodyne Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@H](O)CN1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1 ZINC000071317384 KG Annotated Anodyne Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@@H](O)CN1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1 ZINC000071317385 KG Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@]2(CCc3cc(C#N)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000071317452 KG Annotated Mild CCOCCN(C[C@@H](O)CN1CCC[C@]2(CCc3c(ccc4[nH]ncc34)O2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000071317736 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](n2c(SCc3cc4cc(Cl)ccc4oc3=O)nc3cncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000071318038 KG Annotated Anodyne Cc1cccc(C)c1S(=O)(=O)N1CCC[C@H]1[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1 ZINC000071318130 KG Annotated Anodyne COc1ccc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(CCCO)cc4[C@H]3CO)cc2OC)cc1OC ZINC000071318208 KG Annotated Anodyne CCN(CCCc1ccnc(F)c1)CCNC(=O)c1cnc2cc(I)ccc2n1 ZINC000071318458 KG Annotated Anodyne O=C1CS(=O)(=O)[C@]2(C(=O)N(Cc3cccc(F)c3)c3ccc([N+](=O)[O-])cc32)N1c1ccc(F)c(F)c1 ZINC000071318814 KG Annotated Bother Cc1cccc(C)c1S(=O)(=O)N1CCC[C@@H]1[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1 ZINC000071329551 KG Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5CC(=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000071329766 KG Annotated Mild Cc1noc(C)c1S(=O)(=O)N(C[C@@H](O)CN1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)C1CCCCC1 ZINC000071330059 KG Annotated Anodyne CCCCCN(C[C@@H](O)CN1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C ZINC000071330068 KG Annotated Anodyne CC(=O)/N=c1/[nH]c2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OC[C@@H]3CCCN3)cc2[nH]1 ZINC000071330746 KG Annotated Anodyne CC(=O)/N=c1/[nH]c2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OC[C@H]3CCCN3)cc2[nH]1 ZINC000071330749 KG Annotated Anodyne O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccncc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000071332342 KG Annotated Anodyne COC1=C[C@@H]2[C@@H]3Cc4c(-c5cc(OC)c(O)c6c5C[C@@H]5NCC[C@]67CC(=O)C(OC)=C[C@H]57)cc(OC)c(O)c4[C@]2(CCN3)CC1=O ZINC000071334267 KG Annotated Mild O=C(NCc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)s1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1 ZINC000071334588 KG Annotated Anodyne CCN1C(=O)c2nc(-c3ccc(C(=O)N4CCOCC4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12 ZINC000071334625 KG Annotated Anodyne C[N+](C)(C)CCCC[C@@H]1NC(=O)N([C@@H](Cc2c(Sc3ccccc3[N+](=O)[O-])[nH]c3ccccc23)C(N)=O)C1=O ZINC000071340369 KG Annotated Bother CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNC2CCC(O)CC2)cn1 ZINC000071340703 KG Annotated Anodyne CN(C)C(=NCCCC[C@@H]1NC(=O)N([C@@H](Cc2c(Sc3ccccc3[N+](=O)[O-])[nH]c3ccccc23)C(N)=O)C1=O)N(C)C ZINC000071340785 KG Annotated Mild NC(=O)[C@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)N1C(=O)N[C@@H](CCN=C(N2CCCC2)N2CCCC2)C1=O ZINC000071341069 KG Annotated Mild Nc1cccc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OC3CCCC3)CC2)c1 ZINC000071341494 KG Annotated Anodyne Nc1ccc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OC3CCCC3)CC2)cc1 ZINC000071341719 KG Annotated Clean Nc1ccccc1CS(=O)(=O)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2OC2CCCC2)CC1 ZINC000071341971 KG Annotated Anodyne NC(=O)[C@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)N1C(=O)N[C@@H](CN=C(N2CCCC2)N2CCCC2)C1=O ZINC000071410662 KG Annotated Mild CCCN[C@@H]1COCCN1c1nc(Nc2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)nc(N2CCOC[C@@H]2NCCC)n1 ZINC000072100141 KG Annotated Anodyne CCCN[C@H]1COCCN1c1nc(Nc2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)nc(N2CCOC[C@@H]2NCCC)n1 ZINC000072100142 KG Annotated Anodyne Cc1ccccc1-c1ccc(CN2[C@H](C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1 ZINC000072101865 KG Annotated Anodyne Cc1ccccc1-c1ccc(CN2[C@@H](C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1 ZINC000072101866 KG Annotated Anodyne CCC/C=C/c1ccc(CN2[C@H](CC(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1 ZINC000072102787 KG Annotated Anodyne CCC/C=C/c1ccc(CN2[C@@H](CC(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1 ZINC000072102788 KG Annotated Anodyne CCC/C=C/c1ccc(CN2[C@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1 ZINC000072103601 KG Annotated Anodyne CCC/C=C/c1ccc(CN2[C@@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1 ZINC000072103602 KG Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C ZINC000072103613 KG Annotated Anodyne C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccccc2F)[C@@H](OC(=O)NCc2ccccc2F)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1 ZINC000072103771 KG Annotated Mild CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccccc1 ZINC000072103967 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2F)Oc2cc(Br)ccc2S1(=O)=O ZINC000072104234 KG Annotated Anodyne Cc1ccc(C(=O)N2[C@@H]3CN(C)C(=O)[C@@]2(Cc2ccccc2)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)cc1 ZINC000072104257 KG Annotated Anodyne CCOC(=O)CNC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1 ZINC000072104265 KG Annotated Anodyne CCOC(=O)CNC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1ccc(OC)c(Br)c1 ZINC000072104266 KG Annotated Anodyne CCCCCCN1CCN([C@@H]2CN(Cc3cn(Cc4ccc(C(F)(F)F)cc4)nn3)S(=O)(=O)C2)CC1 ZINC000072104379 KG Annotated Anodyne CCCCCCN1CCN([C@H]2CN(Cc3cn(Cc4ccc(C(F)(F)F)cc4)nn3)S(=O)(=O)C2)CC1 ZINC000072104380 KG Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)nc2)cc1 ZINC000072104664 KG Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)nc2)cc1 ZINC000072104665 KG Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000072105098 KG Annotated Mild C[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000072105136 KG Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000072105137 KG Annotated Anodyne COc1cc2oc(C)c(C(=O)N3CCOCC3)c2cc1OCc1oc2cc(OC)c(OS(=O)(=O)O)cc2c1C(=O)N1CCOCC1 ZINC000072106040 KG Annotated Anodyne COc1cc2c(OC)cc1C[n+]1ccn(c1)Cc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cn1cc[n+](c1)C2 ZINC000072106477 KG Annotated Anodyne CS(=O)(=O)c1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c(Cl)c1 ZINC000072106541 KG Annotated Anodyne CCCC[C@H](OC(=O)CN1CCOCC1)c1ccccc1C(=O)Oc1ccc(/C=C/C(=O)NCCO[N+](=O)[O-])cc1 ZINC000072109728 KG Annotated Anodyne CCCC[C@@H](OC(=O)CN1CCOCC1)c1ccccc1C(=O)Oc1ccc(/C=C/C(=O)NCCO[N+](=O)[O-])cc1 ZINC000072109729 KG Annotated Anodyne CCOCCN1CCN(C(=O)c2cnc(NCc3ccc(CNc4ncc(F)cn4)cc3)nc2C(F)(F)F)CC1 ZINC000072109814 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC2[C@@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000072110474 KG Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC2[C@@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000072110475 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000072110487 KG Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000072110488 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000072110499 KG Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000072110500 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12 ZINC000072112031 KG Annotated Reactive C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@@H]12 ZINC000072112556 KG Annotated Mild C[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@@H]12 ZINC000072112557 KG Annotated Mild C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12 ZINC000072112691 KG Annotated Anodyne in-vitro Cn1cccc1C1=C(c2cccs2)C(=O)N(CCNCCCNCCN2C(=O)C(c3cccs3)=C(c3cccn3C)C2=O)C1=O ZINC000072113637 KG Annotated Anodyne C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)Nc6ccccc6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072113968 KG Annotated Mild COc1ccc(NC(=O)C[N+]23CC[N+](Cc4ccc5c(c4)C(=O)c4ccc(C6=C(C(=O)O)N7C(=O)[C@H]([C@@H](C)O)[C@H]7[C@H]6C)cc4-5)(CC2)CC3)cc1 ZINC000072113975 KG Annotated Mild C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)NCc6ccccc6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072114027 KG Annotated Mild C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)Nc6cccc(C#N)c6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072114051 KG Annotated Mild CC1=C2NC(=O)/C=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O ZINC000072114261 KG Annotated Mild CC(=O)OC[C@]12[C@@H](OC(=O)c3ccoc3)C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000072114620 KG Annotated Anodyne COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3sccc3C)CC2)c(OC)c1OC ZINC000072114722 KG Annotated Anodyne CC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](O)[C@H](N)C2)C1 ZINC000072114914 KG Annotated Anodyne COc1cccc(NC(=O)C[N+]23CC[N+](Cc4ccc5c(c4)C(=O)c4ccc(C6=C(C(=O)O)N7C(=O)[C@H]([C@@H](C)O)[C@H]7[C@H]6C)cc4-5)(CC2)CC3)c1 ZINC000072115246 KG Annotated Mild COc1ccccc1NC(=O)C[N+]12CC[N+](Cc3ccc4c(c3)C(=O)c3ccc(C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6[C@H]5C)cc3-4)(CC1)CC2 ZINC000072115248 KG Annotated Mild C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)Nc6ccccc6C#N)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072115268 KG Annotated Mild C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)N(C)c6ccccc6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072115278 KG Annotated Mild COC(=O)[C@@H](CSSC[C@H](NCCC(=O)c1cccc(Br)n1)C(=O)OC)NCCC(=O)c1cccc(Br)n1 ZINC000072115315 KG Annotated Reactive COC(=O)[C@H](CSSC[C@H](NCCC(=O)c1cccc(Br)n1)C(=O)OC)NCCC(=O)c1cccc(Br)n1 ZINC000072115316 KG Annotated Reactive COC(=O)[C@@H](CSSC[C@@H](NCCC(=O)c1cccc(Br)n1)C(=O)OC)NCCC(=O)c1cccc(Br)n1 ZINC000072115317 KG Annotated Reactive C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)Nc6ccc(C#N)cc6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072115346 KG Annotated Mild C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)Nc6ccc(O)cc6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000072115347 KG Annotated Mild COC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](O)[C@H](N)C2)C1 ZINC000072118431 KG Annotated Anodyne N#CC1=C(NC(N)=O)Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2[C@H]1c1ccc(Cl)cc1 ZINC000072120378 KG Annotated Reactive N#CC1=C(NC(N)=O)Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)sc2[C@@H]1c1ccc(Cl)cc1 ZINC000072120379 KG Annotated Reactive Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)NCc4ccccc4)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(O)C2)cc1 ZINC000072120513 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]3(OC(=O)NCc3ccccc3)C2)cc1 ZINC000072120514 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(C)cc4)cc3)[C@H](CC(C)C)C2=O)nn1 ZINC000072120637 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(C)cc4)cc3)[C@@H](CC(C)C)C2=O)nn1 ZINC000072120638 KG Annotated Anodyne C[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCOCC1 ZINC000072121297 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)c(Cl)c4)cc3)[C@H](C)C2=O)nn1 ZINC000072121307 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)c(Cl)c4)cc3)[C@@H](C)C2=O)nn1 ZINC000072121308 KG Annotated Anodyne COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN(C)/C(=N/Cc3ccccc3)N21 ZINC000072121339 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1cccc(F)c1 ZINC000072121405 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000072121495 KG Annotated Anodyne CCC/C=C/c1ccc(CN2[C@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCCO4)nn3)CCS2(=O)=O)cc1 ZINC000072121521 KG Annotated Anodyne CCC/C=C/c1ccc(CN2[C@@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCCO4)nn3)CCS2(=O)=O)cc1 ZINC000072121522 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)NCC4CCCCC4)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(O)C2)cc1 ZINC000072121525 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]3(OC(=O)NCC3CCCCC3)C2)cc1 ZINC000072121526 KG Annotated Anodyne CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072122032 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@H]3[C@H](CO)O2)cc1 ZINC000072122076 KG Annotated Anodyne COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(=O)/C=C/c4cccc5ccccc45)N3C(=O)[C@H](C2)N1C ZINC000072122156 KG Annotated Mild O=C(c1cc2cc(OCCN3CCOCC3)ccc2[nH]1)N1C[C@H](CBr)c2c1cc([N+](=O)[O-])c1cc(S(=O)(=O)NCCO)ccc21 ZINC000072122682 KG Annotated Reactive O=C(c1cc2cc(OCCN3CCOCC3)ccc2[nH]1)N1C[C@@H](CBr)c2c1cc([N+](=O)[O-])c1cc(S(=O)(=O)NCCO)ccc21 ZINC000072122683 KG Annotated Reactive C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCOCC1)NC(=O)OCCC/C=C/c1ccc3ccnc(c3c1)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000072123657 KG Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCOCC1)NC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000072123658 KG Annotated Mild CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072123706 KG Annotated Anodyne CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)cc2c1 ZINC000072125806 KG Annotated Reactive CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)cc2c1 ZINC000072125807 KG Annotated Reactive COCC(=O)N[C@H]1Cc2cc3c(c(c2)Cc2ccc(cc2)Oc2cccc(c2)CN(CCCN2CCN(CCCN)CC2)C1=O)OCOC3 ZINC000072126806 KG Annotated Anodyne CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCc1ccccn1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072128000 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)NCc4ccccc4F)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(O)C2)cc1 ZINC000072129340 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]3(OC(=O)NCc3ccccc3F)C2)cc1 ZINC000072129341 KG Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@]4(O)[C@@H](O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000072129900 KG Annotated Mild Cc1ccc(S(=O)(=O)N2C[C@H]3N(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@H](OC(=O)NCc4ccccc4)[C@@]3(O)C2)cc1 ZINC000072129973 KG Annotated Anodyne O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(N3CCN(c4nc(N5CCOCC5)nc(N5CCOCC5)n4)CC3)c(F)cc2c1=O ZINC000072131682 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](n2c(SCc3cc4cc(Br)ccc4oc3=O)nc3cncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000072131684 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(CCCCCn3cc(CNC(C)=O)nn3)c3ccccc3[C@@]23CCC(=O)N(Cc2ccccc2)C3=N1 ZINC000072131727 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000072132560 KG Annotated Mild NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCN ZINC000072132799 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C3=N1 ZINC000072132848 KG Annotated Anodyne CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072132871 KG Annotated Anodyne C#CCN(C[C@H]1[C@H](OC(=O)NC2CCCC2)[C@H](OC(=O)NC2CCCC2)C[C@@H](C(=O)OC)[C@H]1C(=O)OC)S(=O)(=O)c1ccc(C)cc1 ZINC000072134099 KG Annotated Mild CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072134227 KG Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072134228 KG Annotated Anodyne Cc1ccc(-c2ccc(CN3[C@@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000072134229 KG Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O ZINC000072134260 KG Annotated Anodyne CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C1=O)N2C(=O)c1ccc(Br)cc1 ZINC000072134806 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O ZINC000072134839 KG Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccccc1 ZINC000072134952 KG Annotated Anodyne COc1ccc(-c2ccc(CN3[C@H](CC(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cc1OC ZINC000072135014 KG Annotated Anodyne COc1ccc(-c2ccc(CN3[C@@H](CC(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cc1OC ZINC000072135015 KG Annotated Anodyne CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000072135658 KG Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000072135659 KG Annotated Anodyne CN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(Cl)cc1 ZINC000072135723 KG Annotated Anodyne COc1ccc(-c2ccc(CN3[C@H](C(C)C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cn1 ZINC000072135764 KG Annotated Anodyne COc1ccc(-c2ccc(CN3[C@@H](C(C)C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cn1 ZINC000072135765 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccncc1 ZINC000072135782 KG Annotated Mild CCC/C=C/c1ccc(CN2[C@H](CC(C)C)C(=O)N(Cc3cn(CCOCOC)nn3)CCS2(=O)=O)cc1 ZINC000072135832 KG Annotated Anodyne CCC/C=C/c1ccc(CN2[C@@H](CC(C)C)C(=O)N(Cc3cn(CCOCOC)nn3)CCS2(=O)=O)cc1 ZINC000072135833 KG Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072135844 KG Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072135845 KG Annotated Anodyne CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072135875 KG Annotated Anodyne Cc1ccccc1-c1ccc(CN2[C@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1 ZINC000072135932 KG Annotated Anodyne Cc1ccccc1-c1ccc(CN2[C@@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1 ZINC000072135933 KG Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000072135948 KG Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000072135949 KG Annotated Anodyne C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccco2)[C@@H](OC(=O)NCc2ccco2)Cn2c(=O)n(CCCCCC)c(=O)n21)S(=O)(=O)c1ccc(C)cc1 ZINC000072135964 KG Annotated Mild CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000072135994 KG Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000072135995 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(Br)ccc2S1(=O)=O ZINC000072136016 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(C)cc4)cc3)[C@H](C(C)C)C2=O)nn1 ZINC000072136070 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(C)cc4)cc3)[C@@H](C(C)C)C2=O)nn1 ZINC000072136071 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(F)cc4)cc3)[C@H](CC(C)C)C2=O)nn1 ZINC000072136256 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(F)cc4)cc3)[C@@H](CC(C)C)C2=O)nn1 ZINC000072136257 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1 ZINC000072136514 KG Annotated Anodyne CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C1=O)N2C(=O)c1ccc(C)cc1 ZINC000072136900 KG Annotated Anodyne CCCCCCNC(=O)O[C@]12CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]1(O)CN(S(=O)(=O)c1ccc(C)cc1)C2 ZINC000072137485 KG Annotated Anodyne CCCCCCNC(=O)O[C@@]12CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]1(O)CN(S(=O)(=O)c1ccc(C)cc1)C2 ZINC000072137486 KG Annotated Anodyne CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072137499 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3N(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@H](OC(=O)NCC4CCCCC4)[C@@]3(O)C2)cc1 ZINC000072137551 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)Nc4cccs4)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(O)C2)cc1 ZINC000072137637 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(O)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]3(OC(=O)Nc3cccs3)C2)cc1 ZINC000072137638 KG Annotated Anodyne CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000072137679 KG Annotated Mild CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C ZINC000072137840 KG Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C ZINC000072137841 KG Annotated Anodyne CC(C)(O)C#Cc1cccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000072137945 KG Annotated Mild CC(C)(O)C#Cc1cccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000072137946 KG Annotated Mild CCCCNC(=O)[C@@H](NC[C@@H]1CCCCOc2ccccc2C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C ZINC000072137994 KG Annotated Anodyne COc1cccc(-c2ccc(CN3[C@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)c1OC ZINC000072138136 KG Annotated Anodyne COc1cccc(-c2ccc(CN3[C@@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)c1OC ZINC000072138137 KG Annotated Anodyne C[C@@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1 ZINC000072138243 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)c1ccccn1 ZINC000072138317 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000072138566 KG Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000072138596 KG Annotated Anodyne CCOC1=C2[C@H](c3ccccc3)N(S(=O)(=O)c3ccccc3)C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000072138649 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)CC1CCOCC1 ZINC000072139325 KG Annotated Mild C[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000072139533 KG Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000072139534 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3N(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@H](OC(=O)Nc4cccs4)[C@@]3(O)C2)cc1 ZINC000072139553 KG Annotated Anodyne CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000072139575 KG Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000072139576 KG Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000072139611 KG Annotated Anodyne CCCCCCNC(=O)O[C@H]1CN(C(=O)OC(C)C)N(C(=O)OC(C)C)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@]12O ZINC000072139667 KG Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072140778 KG Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072140779 KG Annotated Anodyne O=C(/C=C/c1ccc(OCCN2CCOCC2)cc1)N1C[C@H](CBr)c2c1cc([N+](=O)[O-])c1cc(S(=O)(=O)NCCO)ccc21 ZINC000072140922 KG Annotated Reactive O=C(/C=C/c1ccc(OCCN2CCOCC2)cc1)N1C[C@@H](CBr)c2c1cc([N+](=O)[O-])c1cc(S(=O)(=O)NCCO)ccc21 ZINC000072140923 KG Annotated Reactive CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000072141042 KG Annotated Anodyne CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(I)c3c2)c1F ZINC000072141085 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(OC)cc4)cc3)[C@H](CC(C)C)C2=O)nn1 ZINC000072141093 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(OC)cc4)cc3)[C@@H](CC(C)C)C2=O)nn1 ZINC000072141094 KG Annotated Anodyne C[C@@H]1C(=O)[C@H](Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)nc2)cc1 ZINC000072141472 KG Annotated Anodyne C[C@H]1C(=O)[C@H](Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)nc2)cc1 ZINC000072141473 KG Annotated Anodyne C[C@@H]1C(=O)[C@@H](Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)nc2)cc1 ZINC000072141474 KG Annotated Anodyne C[C@H]1C(=O)[C@@H](Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)nc2)cc1 ZINC000072141475 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc2cnnn2CCCC1=O ZINC000072141709 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccccc4)cc3)[C@H](CC(C)C)C2=O)nn1 ZINC000072141925 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccccc4)cc3)[C@@H](CC(C)C)C2=O)nn1 ZINC000072141927 KG Annotated Anodyne COc1ccc(-c2ccc(CN3[C@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cc1OC ZINC000072142482 KG Annotated Anodyne COc1ccc(-c2ccc(CN3[C@@H](C(C)C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cc1OC ZINC000072142485 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)nc4)cc3)[C@H](CC(C)C)C2=O)nn1 ZINC000072142558 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)nc4)cc3)[C@@H](CC(C)C)C2=O)nn1 ZINC000072142559 KG Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000072142806 KG Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000072142807 KG Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4c(CO)[nH]cc(C)c4=O)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000072152647 KG Annotated Anodyne C[C@@H]1C[C@@]2(O[C@H]3C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]31)O[C@H](O)[C@]1(C)O[C@H]21 ZINC000072163327 KG Annotated Anodyne in-vitro COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5CN(C(C)=O)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072170815 KG Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5CN(C(C)=O)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072170816 KG Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5CN(C)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072170900 KG Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5CN(C)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072170901 KG Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5CN(C)C[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072170929 KG Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5CN(C)C[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072170930 KG Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(O[C@@H]5CNC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072171035 KG Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(O[C@H]5CNC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072171036 KG Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5CNC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072171742 KG Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5CNC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072171743 KG Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(O[C@@H]5CN(C)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072171789 KG Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(O[C@H]5CN(C)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072171790 KG Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5O[C@H](CO)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072172058 KG Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC[C@H](O)CO)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072172061 KG Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC[C@@H](O)CO)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072172062 KG Annotated Anodyne O=C(O)CCNc1sc2c(c1Cc1nnc(SCC(=O)NNC(=O)CCl)n1NC(=O)c1ccc(Cl)cc1)CCCC2 ZINC000072173089 KG Annotated Reactive COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5OC[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072173129 KG Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5OC[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072173130 KG Annotated Anodyne CC(=O)Nn1c(Cc2c(NC(=O)c3ccccc3)sc3c2CCCC3)nnc1SCc1nnc(S)n1N ZINC000072173164 KG Annotated Anodyne O=C1O[C@H]([C@@H](O)Cn2ccc(NC(=O)c3ccccc3)nc2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000072173314 KG Annotated Anodyne Nn1c(S)nnc1CSc1nnc(Cc2c(NC(=O)CCl)sc3c2CCCC3)n1NC(=O)c1ccccc1 ZINC000072173357 KG Annotated Reactive CC(=O)Nc1sc2c(c1Cc1nnc(SCc3nnc(S)n3N)n1NC(=O)c1ccccc1)CCCC2 ZINC000072173358 KG Annotated Anodyne COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(O[C@@H]5O[C@H](CO)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072173459 KG Annotated Anodyne CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(C(=O)[C@H](C)N)[C@H]1Nc1ccccc12 ZINC000072173496 KG Annotated Anodyne CC(=O)Nn1c(Cc2c(NCCC(=O)O)sc3c2CCCC3)nnc1SCC(=O)N/N=C/c1ccccc1 ZINC000072173565 KG Annotated Reactive CC(=O)Nn1c(Cc2c(NC(=O)CCl)sc3c2CCCC3)nnc1SCC(=O)N/N=C/c1ccccc1 ZINC000072173596 KG Annotated Reactive CC(=O)Nc1sc2c(c1Cc1nnc(SCC(=O)N/N=C/c3ccccc3)n1NC(C)=O)CCCC2 ZINC000072173616 KG Annotated Reactive CC(=O)NNC(=O)CSc1nnc(Cc2c(NC(=O)CCl)sc3c2CCCC3)n1NC(=O)c1ccc(Cl)cc1 ZINC000072175435 KG Annotated Reactive COC(=O)CSc1nnc(Cc2c(NCCC(=O)O)sc3c2CCCC3)n1NC(=O)c1ccccc1 ZINC000072175676 KG Annotated Anodyne CS(=O)(=O)c1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@H]3C2)c(Cl)c1 ZINC000072176795 KG Annotated Anodyne CN1CCN(C(=O)c2cc(Br)c3c(c2)NC(=O)/C3=N\NC(=O)Cc2ccc3sccc3c2)CC1 ZINC000072178381 KG Annotated Reactive O=C(Cc1ccc(O)c(Cl)c1)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC(NC4CC4)CC3)c(Cl)c21 ZINC000072179436 KG Annotated Reactive C[C@H](C(=O)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC(NC4CC4)CC3)c(Cl)c21)c1ccc(F)cc1 ZINC000072179693 KG Annotated Reactive C[C@@H](C(=O)N/N=C1\C(=O)Nc2ccc(C(=O)N3CCC(NC4CC4)CC3)c(Cl)c21)c1ccc(F)cc1 ZINC000072179694 KG Annotated Reactive Nc1cc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)ccn1 ZINC000072180461 KG Annotated Anodyne O=C(O)c1c(-n2c(=O)[nH]c3nccnc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F ZINC000072180929 KG Annotated Anodyne CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCN(CC(=O)OCC)C(=O)c2ccccc2)cc1 ZINC000072181480 KG Annotated Anodyne O=C1CSc2ccccc2N1Cc1nn(CN2CCOCC2)c(=S)n1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000072181517 KG Annotated Mild CN1CCN(Cn2nc(CN3C(=O)CSc4ccccc43)n(/N=C/c3ccc([N+](=O)[O-])cc3)c2=S)CC1 ZINC000072181756 KG Annotated Mild C/C(=N\c1c(I)cc(I)c(C(=O)NC[C@@H](C)C(=O)O)c1I)N1CCOCC1 ZINC000072266856 KG Annotated Mild in-man CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C[C@H](O)[C@@](C)(O)C[C@@H](C)/C=C/C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000072283839 KG Annotated Anodyne CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C[C@@H](O)[C@@](C)(O)C[C@@H](C)/C=C/C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000072283841 KG Annotated Anodyne CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C[C@@H](O)[C@](C)(O)C[C@@H](C)/C=C/C=C4\CO[C@H]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 ZINC000072283843 KG Annotated Anodyne COc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12 ZINC000072315534 KG Annotated Anodyne CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4COC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000072317175 KG Annotated Mild CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000072317176 KG Annotated Mild CN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000072317624 KG Annotated Mild O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000072317663 KG Annotated Anodyne O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000072317664 KG Annotated Anodyne O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000072317665 KG Annotated Anodyne O=C(N[C@H]1CCS(=O)(=O)C1)[C@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 ZINC000072317666 KG Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000073055678 KG Annotated Mild CCC/C=C\c1ccc(CN2[C@H](CC(C)C)C(=O)N(Cc3cn(CCOCOC)nn3)CCS2(=O)=O)cc1 ZINC000073111281 KG Annotated Anodyne CCC/C=C\c1ccc(CN2[C@H](CC(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1 ZINC000073116424 KG Annotated Anodyne CON(C)C(=O)Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21 ZINC000073139921 KG Annotated Anodyne Cn1ncnc1Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21 ZINC000073140598 KG Annotated Anodyne CCCCCO[C@H](CN1C(=O)N(C[C@@H](COCCCC)OC(N)=O)C(=O)[C@](CC)(c2ccccc2)C1=O)OC(N)=O ZINC000073140654 KG Annotated Anodyne CCCCCO[C@@H](CN1C(=O)N(C[C@@H](COCCCC)OC(N)=O)C(=O)[C@@](CC)(c2ccccc2)C1=O)OC(N)=O ZINC000073140656 KG Annotated Anodyne CCCCCO[C@H](CN1C(=O)N(C[C@@H](COCCCC)OC(N)=O)C(=O)[C@@](CC)(c2ccccc2)C1=O)OC(N)=O ZINC000073140659 KG Annotated Anodyne COC(=O)CN1C(=O)N(C[C@H](CN2CCN(c3ccccc3)CC2)OC(C)=O)C(c2ccccc2)(c2ccccc2)C1=O ZINC000073141852 KG Annotated Anodyne COC(=O)CN1C(=O)N(C[C@@H](CN2CCN(c3ccccc3)CC2)OC(C)=O)C(c2ccccc2)(c2ccccc2)C1=O ZINC000073141854 KG Annotated Anodyne O=C(O)CN1C(=O)N(CCCCCN2CCCN3CCCN=C23)C(c2ccccc2)(c2ccccc2)C1=O ZINC000073164254 KG Annotated Anodyne COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)CCCNC(C)=O)C[C@H]1c1ccccc1 ZINC000073164269 KG Annotated Anodyne O=C1[C@H](N(CCN2CCOCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O ZINC000073165515 KG Annotated Anodyne CS(=O)(=O)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000073167513 KG Annotated Anodyne COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)N(C)C)C[C@H]1c1ccccc1 ZINC000073167647 KG Annotated Anodyne CCNCCCCNCCCCNCCCCNC/C=C(/CS)CNCCCCNCCCCNCCCCNCC ZINC000073170177 KG Annotated Mild COc1cc(OC)c2c(c1)C(=O)c1cc(C)c(Cn3cc(F)c(=O)n(Cc4ccc5c(c4)OCO5)c3=O)c(OC)c1C2=O ZINC000073199256 KG Annotated Clean NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CNCCCO ZINC000073199285 KG Annotated Anodyne CN1CCN(CC(=O)N[C@@H]2CC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000073199423 KG Annotated Anodyne CN1CCN(CC(=O)N[C@H]2CC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000073199425 KG Annotated Anodyne CN1CCN(CC(=O)N[C@@H]2CC3(N4CCN(C)CC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000073199429 KG Annotated Anodyne CN1CCN(CCC(=O)N[C@@H]2CC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000073199433 KG Annotated Anodyne CN1CCN(CCC(=O)N[C@H]2CC3(N4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000073199435 KG Annotated Anodyne CN1CCN(CCC(=O)N[C@@H]2CC3(N4CCN(C)CC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000073199437 KG Annotated Anodyne Cc1ccc(C(=O)Nc2c(NC(=O)CN(C)CC3OCCO3)ccc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000073199487 KG Annotated Clean CN(C)CCCNc1nc(NCCc2ccc([N+](=O)[O-])cc2)nc(NCCc2ccc([N+](=O)[O-])cc2)n1 ZINC000073200556 KG Annotated Bother CCCC[C@@H]1C(=O)O[C@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N21 ZINC000073221359 KG Annotated Mild CCCC[C@@H]1C(=O)O[C@@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N12 ZINC000073221361 KG Annotated Mild Cc1ccccc1CC(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1O)C(C)C ZINC000073223508 KG Annotated Anodyne CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(CO)[C@H]4CC[C@@]32C)OC1=O ZINC000073224712 KG Annotated Mild CC(C)(C)OC(=O)NCCNC(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 ZINC000073225031 KG Annotated Anodyne CCOC(=O)NN(C(=O)OCC)C(=C(C1=CCCCC1)N1CCOCC1)N(NC(=O)OCC)C(=O)OCC ZINC000073242414 KG Annotated Reactive CCOC(=O)NN1C(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(C(=O)OC)=C1C ZINC000073257848 KG Annotated Unstable CN1C[C@](C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccc(F)cc3)C(=O)C(=O)O)ccc21 ZINC000073258964 KG Annotated Anodyne CN1C[C@@](C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccc(F)cc3)C(=O)C(=O)O)ccc21 ZINC000073258966 KG Annotated Anodyne CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O ZINC000073274115 KG Annotated Anodyne CN(C)CCNC(=O)c1ccc(Cl)c2c(Nc3ccc(S(=O)(=O)N=C(N)N)cc3)c3ccccc3nc12 ZINC000073275303 KG Annotated Mild CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1cc(O)c(OC(=O)O)c(O)c1)CCc1cc(O)c(O)c(O)c1-2 ZINC000073296636 KG Annotated Clean COc1ccc(OC)c2c(Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)cc(C)nc12 ZINC000073310158 KG Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCCC1=O ZINC000073311050 KG Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCCC1=O ZINC000073311055 KG Annotated Anodyne CC(=O)c1c(O)c(C(C)=O)c(O)c(C(c2ccccn2)c2c(O)c(C(C)=O)c(O)c(C(C)=O)c2O)c1O ZINC000073313654 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)Nc4cccs4)C[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@@]3(O)C2)cc1 ZINC000073314983 KG Annotated Anodyne CO[C@@H]1O[C@@]2(CO)CC[C@@]13CC[C@]1(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]41C)[C@@H]3[C@]2(C)O ZINC000073315254 KG Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000073333122 KG Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000073333129 KG Annotated Anodyne C/C1=C\[C@@H](C)C[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)c(Br)c2)N(C)C(=O)CNC(=O)[C@H](C)C1 ZINC000073354977 KG Annotated Anodyne C/C=C1C(=C/c2[nH]c(/C=c3\[nH]/c(=C/C4=NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)/NC(=O)[C@H]/1C ZINC000073358934 KG Annotated Anodyne COc1ccc(-c2ccc(CN3[C@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000073371138 KG Annotated Anodyne COc1ccc(-c2ccc(CN3[C@@H](C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1 ZINC000073371140 KG Annotated Anodyne CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3Cl)c(C(=O)NC[C@@H](O)CO)c2C1 ZINC000073390381 KG Annotated Anodyne CCOC(=O)[C@](NC(=O)CC(C)C)(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(F)(F)F ZINC000073390850 KG Annotated Anodyne Cc1ccc(C(=O)Nc2ccc(CP(=O)(O)O)cc2CP(=O)(O)O)cc1NC(=O)c1cccc(N)c1 ZINC000073407526 KG Annotated Anodyne CCOC(=O)NN1C(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(C(=O)OCC)=C1C ZINC000073410114 KG Annotated Unstable COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)CCC[C@H]3[C@@](O)(C(=O)OC)C(=O)N2[C@H]1c1ccccc1 ZINC000008017798 KG Annotated Mild COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)CCC[C@H]3[C@@](O)(C(=O)OC)C(=O)N2[C@@H]1c1ccccc1 ZINC000008017804 KG Annotated Mild COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)CCC[C@@H]3[C@@](O)(C(=O)OC)C(=O)N2[C@H]1c1ccccc1 ZINC000008017812 KG Annotated Mild COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)CCC[C@@H]3[C@@](O)(C(=O)OC)C(=O)N2[C@@H]1c1ccccc1 ZINC000008017820 KG Annotated Mild COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@@H]1CCCC(=O)[C@@H]13 ZINC000008018073 KG Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@H]1CCCC(=O)[C@@H]13 ZINC000008018084 KG Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)c2c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c(=O)n2[C@H]1c1ccccc1 ZINC000008018212 KG Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)c2c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c(=O)n2[C@@H]1c1ccccc1 ZINC000008018217 KG Annotated Anodyne CCC(=O)[C@]12O[C@@]3([C@@H]4C(=O)OCC[C@H]41)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@H](c1ccccc1)N3C2=O ZINC000008018971 KG Annotated Anodyne CCC(=O)[C@]12O[C@@]3([C@@H]4C(=O)OCC[C@@H]41)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@H](c1ccccc1)N3C2=O ZINC000008018980 KG Annotated Anodyne CCC(=O)[C@@]1(O)C(=O)N2C(=C3C(=O)OCC[C@H]31)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@@H]2c1ccccc1 ZINC000008018988 KG Annotated Anodyne CCC(=O)[C@@]1(O)C(=O)N2C(=C3C(=O)OCC[C@@H]31)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@@H]2c1ccccc1 ZINC000008018993 KG Annotated Anodyne CCC(=O)[C@@]1(O)C(=O)N2C(=C3C(=O)OCC[C@H]31)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@H]2c1ccccc1 ZINC000008019002 KG Annotated Anodyne CCC(=O)[C@@]1(O)C(=O)N2C(=C3C(=O)OCC[C@@H]31)N(Cc1ccccc1)C(C)=C(C(=O)OC)[C@H]2c1ccccc1 ZINC000008019011 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C\[C@H]2C)cc1 ZINC000008035547 KG Annotated Anodyne CO[C@@H]1COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H]2CCCN2C(=O)C/C=C\[C@H]1C ZINC000008035556 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C\[C@H](C)COC(=O)N[C@@H](C)C(=O)C/C=C\[C@H]2C)cc1 ZINC000008035565 KG Annotated Anodyne COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\OC[C@@H](O)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)cc1 ZINC000008035623 KG Annotated Mild C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/OC[C@@H](O)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1O ZINC000008035644 KG Annotated Mild COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\OC[C@@H](O)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)cc1 ZINC000008035682 KG Annotated Mild COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N\OCC[C@@H]3C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O3)[C@@H]2O)c1 ZINC000008035705 KG Annotated Mild CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@@H]1C(=O)OC ZINC000008101054 KG Annotated Clean CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@@H]1C(=O)OC ZINC000008101055 KG Annotated Clean CC[C@@]1(O)C[C@@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@@H]1C(=O)OC ZINC000008101056 KG Annotated Clean CO[C@H]1[C@@H](O[C@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000008101128 KG Annotated Mild CO[C@H]1[C@@H](O[C@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000008101129 KG Annotated Mild CO[C@H]1[C@@H](O[C@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000008101130 KG Annotated Mild CO[C@H]1[C@@H](O[C@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@H](O)/C=C/C=C/C[C@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000008101131 KG Annotated Mild CCCC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](CC=O)C[C@H](C)[C@H](O)/C=C/C=C/C[C@H](C)OC(=O)C[C@H](O)[C@@H]3OC)[C@H](O)[C@@H]2N(C)C)C[C@@]1(C)OC(=O)CC ZINC000008101178 KG Annotated Mild CCCC(=O)O[C@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](CC=O)C[C@H](C)[C@H](O)/C=C/C=C/C[C@H](C)OC(=O)C[C@H](O)[C@@H]3OC)[C@H](O)[C@@H]2N(C)C)C[C@@]1(C)OC(=O)CC ZINC000008101179 KG Annotated Mild CCCC(=O)O[C@@H]1[C@@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](CC=O)C[C@H](C)[C@H](O)/C=C/C=C/C[C@H](C)OC(=O)C[C@H](O)[C@@H]3OC)[C@H](O)[C@@H]2N(C)C)C[C@@]1(C)OC(=O)CC ZINC000008101180 KG Annotated Mild CCCC(=O)O[C@H]1[C@@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](CC=O)C[C@H](C)[C@H](O)/C=C/C=C/C[C@H](C)OC(=O)C[C@H](O)[C@@H]3OC)[C@H](O)[C@@H]2N(C)C)C[C@@]1(C)OC(=O)CC ZINC000008101181 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000008214669 KG Annotated Mild in-man C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/C=C/CCC ZINC000008234253 KG Annotated Mild COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)Cc1cc(S(=O)(=O)O)cc(c1OC)C2 ZINC000008437360 KG Annotated Anodyne in-vitro CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@H]1[C@H](C)O[C@H](Nc2ncnc3[nH]cnc23)[C@@H](O)[C@@H]1O ZINC000080864881 KG Annotated Anodyne CCC/C=C\c1ccc(CN2[C@H](C(C)C)C(=O)N(Cc3cn(CCC4OCCO4)nn3)CCS2(=O)=O)cc1 ZINC000081179594 KG Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@]4(O)C(=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000082005825 KG Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C(=O)OCCN)C(C)C)cs1 ZINC000082070196 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C(=O)OCCN)C(C)C)cs1 ZINC000082070197 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)OCCN(C)C)cs1 ZINC000082070878 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](C)C(=O)OCCN(C)C)cs1 ZINC000082070879 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc2ccccc2N)cs1 ZINC000082071051 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc2ccccc2N)cs1 ZINC000082071052 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCc2ccco2)cs1 ZINC000082071057 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc2ccco2)cs1 ZINC000082071058 KG Annotated Anodyne COC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000082071282 KG Annotated Anodyne COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000082071283 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCC(C)(C)N(C)C)cs1 ZINC000082071288 KG Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCC(C)(C)N(C)C)cs1 ZINC000082071289 KG Annotated Anodyne CCCCOCCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2OCC)n1 ZINC000082071299 KG Annotated Anodyne CCCCOCCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2OCC)n1 ZINC000082071300 KG Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)N[C@@H]3CCCCNC3=O)co2)cc1 ZINC000082071369 KG Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)N[C@@H]3CCCCNC3=O)co2)cc1 ZINC000082071372 KG Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)N[C@H]3CCCCNC3=O)co2)cc1 ZINC000082071375 KG Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)N[C@H]3CCCCNC3=O)co2)cc1 ZINC000082071378 KG Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N[C@@H]2CCCCNC2=O)co1 ZINC000082071411 KG Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)N[C@@H]2CCCCNC2=O)co1 ZINC000082071412 KG Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N[C@H]2CCCCNC2=O)co1 ZINC000082071414 KG Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)N[C@H]2CCCCNC2=O)co1 ZINC000082071416 KG Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)NCCCN3CCN(C)CC3)co2)cc1 ZINC000082071560 KG Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)NCCCN3CCN(C)CC3)co2)cc1 ZINC000082071562 KG Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)NCCCN2CCN(C)CC2)co1 ZINC000082071593 KG Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)NCCCN2CCN(C)CC2)co1 ZINC000082071594 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCC(=O)OCCN(C)C)cs1 ZINC000082072341 KG Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N(C)CC(=O)OCCN(C)C)cs1 ZINC000082074073 KG Annotated Anodyne CN(C)CCOCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082081075 KG Annotated Bother CN(C)CCOCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082081076 KG Annotated Bother COc1cc(OC)cc(-c2nc(C(=O)NCc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc3)cs2)c1 ZINC000082081704 KG Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)NCc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc3)cs2)c1 ZINC000082081705 KG Annotated Anodyne CNc1nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)cc2n1-c1cc(OC)c(OC)c(OC)c1 ZINC000082081827 KG Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCC1CCCCC1 ZINC000082084076 KG Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCC1CCCCC1 ZINC000082084077 KG Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCCC1=CCCCC1 ZINC000082084087 KG Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCCC1=CCCCC1 ZINC000082084089 KG Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCC1CCCCC1 ZINC000082084157 KG Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCC1CCCCC1 ZINC000082084158 KG Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCc1ccccc1N ZINC000082084163 KG Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCc1ccccc1N ZINC000082084164 KG Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2cccs2)n1 ZINC000082084262 KG Annotated Anodyne CCCCN(CCCC)CCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2cccs2)n1 ZINC000082084263 KG Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCCCN1CCCC1 ZINC000082084293 KG Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCCCN1CCCC1 ZINC000082084294 KG Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCC(C)(C)N(C)C ZINC000082084363 KG Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCC(C)(C)N(C)C ZINC000082084364 KG Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OC[C@@H]1CCCN1C ZINC000082084369 KG Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OC[C@@H]1CCCN1C ZINC000082084370 KG Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OC[C@H]1CCCN1C ZINC000082084371 KG Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OC[C@H]1CCCN1C ZINC000082084372 KG Annotated Anodyne CCCCOCCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082084423 KG Annotated Bother CCCCOCCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082084424 KG Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCC(C)(C)N(C)C ZINC000082084431 KG Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCC(C)(C)N(C)C ZINC000082084432 KG Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)OCCN)cs2)c1 ZINC000082084590 KG Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)OCCN)cs2)c1 ZINC000082084591 KG Annotated Anodyne CN1CCN(CCCNC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2coc(-c3cccs3)n2)CC1 ZINC000082084612 KG Annotated Anodyne CN1CCN(CCCNC(=O)[C@H](CSCc2ccccc2)NC(=O)c2coc(-c3cccs3)n2)CC1 ZINC000082084613 KG Annotated Anodyne Nc1ccccc1CNC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082085870 KG Annotated Anodyne Nc1ccccc1CNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082085871 KG Annotated Anodyne CN(C)C(C)(C)COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082086112 KG Annotated Anodyne CN(C)C(C)(C)COC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082086113 KG Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCc1ccccc1N ZINC000082089312 KG Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCc1ccccc1N ZINC000082089313 KG Annotated Anodyne COc1ccc(OC)c(CC(=O)NCCCCNc2nc(NC[C@H](C)O)c3cc(OC)c(OC)cc3n2)c1 ZINC000082118501 KG Annotated Anodyne COc1ccc(OC)c(CC(=O)NCCCCNc2nc(NC[C@@H](C)O)c3cc(OC)c(OC)cc3n2)c1 ZINC000082118502 KG Annotated Anodyne CC[C@@H](COC)Nc1nc(NCCCCNC(=O)c2ccc3[nH]nnc3c2)nc2cc(OC)c(OC)cc12 ZINC000082118606 KG Annotated Anodyne CC[C@H](COC)Nc1nc(NCCCCNC(=O)c2ccc3[nH]nnc3c2)nc2cc(OC)c(OC)cc12 ZINC000082118607 KG Annotated Anodyne COc1cc2nc(NCCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NC[C@@H](C)O)c2cc1OC ZINC000082118610 KG Annotated Bother COc1cc2nc(NCCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NC[C@H](C)O)c2cc1OC ZINC000082118611 KG Annotated Bother COc1cc2nc(NCCCNC(=O)c3cc(Cl)ccc3OC)nc(NC[C@H](C)O)c2cc1OC ZINC000082118692 KG Annotated Anodyne COc1cc2nc(NCCCNC(=O)c3cc(Cl)ccc3OC)nc(NC[C@@H](C)O)c2cc1OC ZINC000082118693 KG Annotated Anodyne COc1cc2nc(NCCCNC(=O)c3cc4cccc(OC)c4o3)nc(NC[C@H](C)O)c2cc1OC ZINC000082118758 KG Annotated Anodyne COc1cc2nc(NCCCNC(=O)c3cc4cccc(OC)c4o3)nc(NC[C@@H](C)O)c2cc1OC ZINC000082118759 KG Annotated Anodyne COc1cc2nc(NCCCNC(=O)c3ccc4[nH]nnc4c3)nc(NCc3ccco3)c2cc1OC ZINC000082118777 KG Annotated Anodyne COc1cc2nc(NCCCNC(=O)c3ccc4[nH]nnc4c3)nc(NCCCOC(C)C)c2cc1OC ZINC000082118816 KG Annotated Anodyne CCN(CC)CCCNc1nc(NCCCNC(=O)c2ccc3[nH]nnc3c2)nc2cc(OC)c(OC)cc12 ZINC000082118818 KG Annotated Anodyne COc1cc2nc(NCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NC[C@H](C)O)c2cc1OC ZINC000082118827 KG Annotated Bother COc1cc2nc(NCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NC[C@@H](C)O)c2cc1OC ZINC000082118828 KG Annotated Bother CCN(CC)CCCNc1nc(NCC(C)(C)CNC(=O)c2cnccn2)nc2cc(OC)c(OC)cc12 ZINC000082119481 KG Annotated Anodyne COc1ccc(CCN(C)c2ncc(C(=O)N3CCOCC3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC ZINC000082134764 KG Annotated Bother CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)CCc1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C/2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000082137983 KG Annotated Anodyne COC(=O)[C@H](O[P@@](C)(=O)OCc1cn(C[C@@H](NC(=O)CN(Cc2ccccc2)C(=O)C(F)(F)F)C(C)C)nn1)C(F)(F)F ZINC000082138036 KG Annotated Anodyne COC(=O)[C@H](O[P@](C)(=O)OCc1cn(C[C@@H](NC(=O)CN(Cc2ccccc2)C(=O)C(F)(F)F)C(C)C)nn1)C(F)(F)F ZINC000082138037 KG Annotated Anodyne COC(=O)[C@@H](O[P@@](C)(=O)OCc1cn(C[C@@H](NC(=O)CN(Cc2ccccc2)C(=O)C(F)(F)F)C(C)C)nn1)C(F)(F)F ZINC000082138038 KG Annotated Anodyne COC(=O)[C@@H](O[P@](C)(=O)OCc1cn(C[C@@H](NC(=O)CN(Cc2ccccc2)C(=O)C(F)(F)F)C(C)C)nn1)C(F)(F)F ZINC000082138039 KG Annotated Anodyne O=C(CCN1CCCC1)Nc1cc2c3c(cc(NC(=O)CCN4CCCC4)cc3c1)C(=O)N(CCCN1CCN(C(=O)CCN3CCCC3)CC1)C2=O ZINC000082138064 KG Annotated Anodyne COc1ccc2cc([C@H](C)C(=O)OCC/C(SSCc3ccccc3)=C(\C)N(C=O)CC(=O)OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c1 ZINC000082138090 KG Annotated Reactive CC[C@H]1CN(c2nc(N)c(C(=O)NCCNS(=O)(=O)C(F)(F)F)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000082139803 KG Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@H]4O[C@@]4(C)[C@@H](O)[C@]4(O)C(=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000082140293 KG Annotated Mild CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1 ZINC000082140310 KG Annotated Anodyne CCN(CC)C(=O)C(=O)NC(C)(C)c1nc(OC)c(OS(=O)(=O)c2c(C)cc(C)cc2C)c(C(=O)NCc2ccc(F)cc2)n1 ZINC000082140614 KG Annotated Anodyne N=C(N)NCCCCN(CC(N)=O)C(=O)C[C@@H]1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCc1ccc(Cl)cc1Cl ZINC000082140684 KG Annotated Anodyne N=C(N)NCCCCN(CC(N)=O)C(=O)C[C@H]1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCc1ccc(Cl)cc1Cl ZINC000082140687 KG Annotated Anodyne COc1ccc(CCN(C)c2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3ccc(F)cc3)n2)cc1OC ZINC000082140709 KG Annotated Anodyne CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 ZINC000082143772 KG Annotated Anodyne CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 ZINC000082143774 KG Annotated Anodyne CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 ZINC000082143776 KG Annotated Anodyne CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2cc(OC)c(OC)c(OC)c2)C1 ZINC000082143777 KG Annotated Anodyne COc1ccc(CCN(C)c2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3cccc(C)c3)n2)cc1OC ZINC000082146431 KG Annotated Anodyne COc1ccc(CCN(C)c2ncc(C(=O)N3CCOCC3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC ZINC000082148013 KG Annotated Bother COc1cc2c(O[C@@H]3O[C@@H]4CO[C@@H](C(C)C)O[C@H]4[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000082151698 KG Annotated Anodyne COc1cc(OC)c2c(c1)C(=O)c1cc(C)c(Cn3cc(F)c(=O)n(CC=C(C)C)c3=O)c(OC)c1C2=O ZINC000082153215 KG Annotated Clean COc1cc(OC)c2c(c1)C(=O)c1cc(C)c(Cn3cc(F)c(=O)n(Cc4ccccc4)c3=O)c(OC)c1C2=O ZINC000082153218 KG Annotated Clean COc1cc(OC)c2c(c1)C(=O)c1cc(C)c(Cn3cc(F)c(=O)n(Cc4ccccc4F)c3=O)c(OC)c1C2=O ZINC000082154446 KG Annotated Clean COc1cc(OC)c2c(c1)C(=O)c1cc(C)c(Cn3cc(F)c(=O)n(Cc4ccccc4C#N)c3=O)c(OC)c1C2=O ZINC000082154606 KG Annotated Mild COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)/C=C/c4ccc(C(C)(C)C)cc4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000082154692 KG Annotated Mild COc1cc(OC)c2c(c1)C(=O)c1cc(C)c(Cn3cc(F)c(=O)n(Cc4cccc(F)c4)c3=O)c(OC)c1C2=O ZINC000082155209 KG Annotated Clean C=C(C)[C@H]1C=C[C@@H](OC(C)=O)[C@@]23CO[C@@](C)([C@H](OC(C)=O)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]4[C@H]2OC(C)=O)[C@H]13 ZINC000082156695 KG Annotated Mild CCCCn1c(=O)c(F)cn(Cc2c(C)cc3c(c2OC)C(=O)c2c(OC)cc(OC)cc2C3=O)c1=O ZINC000082156839 KG Annotated Clean Nc1cc(Cn2c(C(=O)NS(=O)(=O)c3ccc(O)cc3)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1 ZINC000082158126 KG Annotated Anodyne COc1ccc(CCN(C)c2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3ccc(C#N)cc3)n2)cc1OC ZINC000082158682 KG Annotated Mild COc1ccc(CCN(C)c2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3ccccc3F)n2)cc1OC ZINC000082160043 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=S)Nc1ccc(OC)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1 ZINC000082164748 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 ZINC000082164933 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 ZINC000082164936 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 ZINC000082164939 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 ZINC000082164942 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 ZINC000082164946 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 ZINC000082164948 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 ZINC000082164952 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 ZINC000082164954 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC ZINC000082165053 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC ZINC000082165056 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC ZINC000082165059 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC ZINC000082165062 KG Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082165075 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082165077 KG Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082165080 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082165083 KG Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)Nc1ccc(OC)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1 ZINC000082165149 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CC(C)C)C(=O)N2 ZINC000082165229 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000082165233 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CC(C)C)C(=O)N2 ZINC000082165236 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CC(C)C)C(=O)N2 ZINC000082165239 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082165250 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082165252 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000082165255 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000082165258 KG Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082165281 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082165284 KG Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082165286 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082165287 KG Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082165289 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082165292 KG Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082165294 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082165297 KG Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082165329 KG Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082165331 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082165334 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082165336 KG Annotated Mild CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082165381 KG Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000082165383 KG Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C ZINC000082165386 KG Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C ZINC000082165388 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC ZINC000082165470 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC ZINC000082165471 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC ZINC000082165473 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCSC ZINC000082165475 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082165484 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082165486 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082165488 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082165490 KG Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000082165525 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000082165527 KG Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000082165529 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000082165531 KG Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082165541 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082165543 KG Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082165544 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@H](C)CC ZINC000082165552 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC ZINC000082165554 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@H](C)CC ZINC000082165556 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082165557 KG Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082165570 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082165572 KG Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082165574 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082165577 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000082165579 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000082165581 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000082165583 KG Annotated Anodyne Cc1cc(C)c2c(c1)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000082165589 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082165707 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082165709 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082165711 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082165712 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000082165930 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000082165932 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000082165934 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000082165936 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC ZINC000082166111 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCSC ZINC000082166113 KG Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082166223 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082166226 KG Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082166229 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082166232 KG Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C ZINC000082166386 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C ZINC000082166387 KG Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C ZINC000082166390 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C(C)C ZINC000082166394 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000082166478 KG Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000082166481 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)c1ccc(OC)cc1 ZINC000082166485 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000082166585 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000082166586 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](Cc1ccccc1)C(=O)N2 ZINC000082166589 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](Cc1ccccc1)C(=O)N2 ZINC000082166590 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082166603 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082166606 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082166609 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082166613 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000082166786 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000082166790 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000082166795 KG Annotated Anodyne Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000082166797 KG Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082166826 KG Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082166829 KG Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN ZINC000082166833 KG Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN ZINC000082166839 KG Annotated Anodyne CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O ZINC000082167004 KG Annotated Anodyne CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O ZINC000082167008 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCSC ZINC000082167889 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCSC ZINC000082167890 KG Annotated Anodyne CC1=C(C#N)C(=O)N(/N=C/c2ccc(Cl)cc2)C(=O)/C1=c1\o/c(=C2/C(=O)N(/N=C/c3ccc(Cl)cc3)C(=O)C(C#N)=C2C)c2nccnc12 ZINC000082170420 KG Annotated Reactive CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000082170868 KG Annotated Anodyne C/N=C(\S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082172728 KG Annotated Mild C/N=C(\S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082172730 KG Annotated Mild C/N=C(\S)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082172731 KG Annotated Mild C/N=C(\S)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082172735 KG Annotated Mild CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000082174108 KG Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 ZINC000082174114 KG Annotated Anodyne COP(=O)(OC)C(=O)N1N(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H](C)N[C@]1(NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC)OC ZINC000082174831 KG Annotated Bother COP(=O)(OC)C(=O)N1N(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H](C)N[C@]1(NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC)OC ZINC000082174832 KG Annotated Bother COP(=O)(OC)C(=O)N1N(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H](C)N[C@@]1(NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC)OC ZINC000082174835 KG Annotated Bother COP(=O)(OC)C(=O)N1N(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H](C)N[C@@]1(NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC)OC ZINC000082174838 KG Annotated Bother COc1cc([N+](=O)[O-])c(OC)c2c(Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)cc(C)nc12 ZINC000082174932 KG Annotated Bother CC(C)(C)OC(=O)NCCNCCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CCNCCNC(=O)OC(C)(C)C)cccc1C2=O ZINC000082178377 KG Annotated Clean CNC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082180388 KG Annotated Anodyne CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082180390 KG Annotated Anodyne COCCCN(C(C)=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082180436 KG Annotated Anodyne COCCCN(C(C)=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082180438 KG Annotated Anodyne CNC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082180652 KG Annotated Anodyne CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082180654 KG Annotated Anodyne CNC(=O)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000082180655 KG Annotated Anodyne CNC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000082180658 KG Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082180691 KG Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082180692 KG Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000082180694 KG Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000082180695 KG Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082180851 KG Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082180853 KG Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082180854 KG Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082180856 KG Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082181097 KG Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082181099 KG Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000082181101 KG Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@H](NCCCN2CCCC2=O)CC2(CCCCC2)O3)CC1 ZINC000082181213 KG Annotated Anodyne CN1CCN(CCCNC(=O)c2ccc3c(c2)[C@@H](NCCCN2CCCC2=O)CC2(CCCCC2)O3)CC1 ZINC000082181215 KG Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082181370 KG Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000082181373 KG Annotated Anodyne C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)C1 ZINC000082181551 KG Annotated Anodyne C/C1=C\[C@H](C)C[C@@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)C1 ZINC000082181554 KG Annotated Anodyne CCCCCCCCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O ZINC000082181745 KG Annotated Mild CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000082181938 KG Annotated Anodyne CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCOC)cc21 ZINC000082181939 KG Annotated Anodyne CNC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000082181952 KG Annotated Anodyne CNC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000082181953 KG Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082181968 KG Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082181969 KG Annotated Anodyne CNC(=S)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000082181970 KG Annotated Anodyne CNC(=S)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 ZINC000082181971 KG Annotated Anodyne CNC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000082182024 KG Annotated Anodyne CNC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 ZINC000082182025 KG Annotated Anodyne CNC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000082182026 KG Annotated Anodyne CNC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 ZINC000082182027 KG Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182270 KG Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182271 KG Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182272 KG Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182273 KG Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182286 KG Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182287 KG Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182288 KG Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=S)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182289 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000082182314 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000082182316 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000082182319 KG Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 ZINC000082182321 KG Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182447 KG Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(=O)NC)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182449 KG Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182456 KG Annotated Anodyne CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(C)=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182459 KG Annotated Anodyne CN(CCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O)CCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O ZINC000082185012 KG Annotated Bother COC(=O)C1=C(OC(=O)/C(=C/c2c(F)cccc2F)c2ccccc2)[C@@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC ZINC000082185060 KG Annotated Anodyne COC(=O)C1=C(OC(=O)/C(=C/c2c(F)cccc2F)c2ccccc2)[C@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC ZINC000082185063 KG Annotated Anodyne CC(=O)OC[C@@]12Cc3ccc(C)c(O)c3[C@]1(C)[C@@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@H]2OC(C)=O ZINC000082185673 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](N2C(C)=C(C(C)=O)[C@H](c3ccc(Cl)cc3)C(C#N)=C2S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000082186058 KG Annotated Reactive CO[C@@H]1O[C@@H](COC(=O)NCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000082190560 KG Annotated Mild NC(=O)CCNC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2Cc1ccccc1C(F)(F)F ZINC000082190878 KG Annotated Anodyne Cc1ccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2CCCN2CCOCC2)c(C)c1 ZINC000082191158 KG Annotated Anodyne Cc1ccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2CCCN2CCOCC2)cc1C ZINC000082191748 KG Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082193290 KG Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082193293 KG Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 ZINC000082193300 KG Annotated Anodyne CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3ccc(OC)c([N+](=O)[O-])c3)cs2)CC1 ZINC000082193524 KG Annotated Bother CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@H](O)CN2c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)CC1 ZINC000082195840 KG Annotated Bother CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)CC1 ZINC000082195841 KG Annotated Bother COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccc(OC)c(OC)c1)C3 ZINC000082196007 KG Annotated Anodyne COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1cc(OC)cc(OC)c1)C3 ZINC000082196069 KG Annotated Anodyne COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)COc1ccc(Cl)cc1)C3 ZINC000082196141 KG Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1Cl)CC3 ZINC000082196398 KG Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1Cl)CC3 ZINC000082196399 KG Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1OC)CC3 ZINC000082196434 KG Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1OC)CC3 ZINC000082196436 KG Annotated Anodyne O=C(Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1)CC3)NCc1ccccc1 ZINC000082196466 KG Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCC1CCCC1)CC3 ZINC000082196477 KG Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCC1CCCC1)CC3 ZINC000082196478 KG Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1ccccc1F)C(=O)c1ccccc1 ZINC000082196645 KG Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1ccccc1F)C(=O)c1ccccc1 ZINC000082196646 KG Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1F)C(=O)c1ccccc1 ZINC000082196647 KG Annotated Anodyne CN(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1F)C(=O)c1ccccc1 ZINC000082196648 KG Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC ZINC000082196674 KG Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC ZINC000082196676 KG Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC ZINC000082196678 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cc(OC)ccc1OC ZINC000082196680 KG Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](CO)CC(C)C)c1 ZINC000082196682 KG Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)c1 ZINC000082196684 KG Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](CO)CC(C)C)c1 ZINC000082196687 KG Annotated Anodyne COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)c1 ZINC000082196688 KG Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC ZINC000082197116 KG Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC ZINC000082197117 KG Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC ZINC000082197118 KG Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC ZINC000082197119 KG Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@@H](C)CO)cc1OC ZINC000082197120 KG Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)N[C@H](C)CO)cc1OC ZINC000082197121 KG Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)CO)cc1OC ZINC000082197122 KG Annotated Anodyne COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H](C)CO)cc1OC ZINC000082197123 KG Annotated Anodyne COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCC#N)c(OC)c1OC ZINC000082197397 KG Annotated Mild COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCC#N)c(OC)c1OC ZINC000082197398 KG Annotated Mild COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NCCC#N)c(OC)c1OC ZINC000082197399 KG Annotated Mild COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NCCC#N)c(OC)c1OC ZINC000082197400 KG Annotated Mild COc1cccc(CNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1OC ZINC000082197649 KG Annotated Anodyne COc1cccc(CNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1OC ZINC000082197650 KG Annotated Anodyne COc1cccc(CNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1OC ZINC000082197651 KG Annotated Anodyne COc1cccc(CNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1OC ZINC000082197652 KG Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1OC ZINC000082197675 KG Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1OC ZINC000082197676 KG Annotated Anodyne COc1cccc(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1OC ZINC000082197677 KG Annotated Anodyne COc1cccc(CCNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)c1OC ZINC000082197678 KG Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc(OC)c1 ZINC000082197683 KG Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc(OC)c1 ZINC000082197684 KG Annotated Anodyne COc1cc(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc(OC)c1 ZINC000082197685 KG Annotated Anodyne COc1cc(CCNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)cc(OC)c1 ZINC000082197686 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000082197703 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000082197704 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000082197705 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000082197706 KG Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)ccc1OC ZINC000082197898 KG Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)ccc1OC ZINC000082197899 KG Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)ccc1OC ZINC000082197900 KG Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2cnccn2)ccc1OC ZINC000082197901 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198292 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198293 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198294 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198295 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198296 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198297 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198298 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198299 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198316 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198317 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198318 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082198319 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)Cc2ccccc2OC)C1 ZINC000082198858 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)Cc2ccccc2OC)C1 ZINC000082198859 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)Cc2ccccc2OC)C1 ZINC000082198860 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)N(C(=O)Cc2ccccc2OC)C1 ZINC000082198861 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082199246 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082199247 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082199248 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082199249 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199270 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199271 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199272 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199273 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199274 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199275 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199276 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199277 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199286 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199287 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199288 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199289 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199302 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199303 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199304 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)c2cc(OC)ccc2OC)C1 ZINC000082199305 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000082199330 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000082199331 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000082199332 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000082199333 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000082199334 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000082199335 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000082199336 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000082199337 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)Cc2ccccc2OC)C1 ZINC000082199424 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)Cc2ccccc2OC)C1 ZINC000082199425 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)Cc2ccccc2OC)C1 ZINC000082199426 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)Cc2ccccc2OC)C1 ZINC000082199427 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2SC)C1 ZINC000082199516 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2SC)C1 ZINC000082199517 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2SC)C1 ZINC000082199518 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2cccnc2SC)C1 ZINC000082199519 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 ZINC000082199544 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 ZINC000082199545 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 ZINC000082199546 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 ZINC000082199547 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000082199662 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000082199664 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000082199666 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 ZINC000082199668 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000082199868 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000082199870 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000082199871 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(C)=O)C2)N(C(=O)c2ccccc2OCc2ccccc2)C1 ZINC000082199874 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200101 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200103 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200105 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200108 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200110 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200112 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200114 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(OC)cc2OC)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200116 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200135 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200136 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200138 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200139 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200141 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200143 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200146 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cccc(OC)c2OC)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200147 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200149 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200151 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200155 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)ccc2OC)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200157 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200159 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200161 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200164 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)CP(=O)(OCC)OCC)C1 ZINC000082200165 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082200659 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082200661 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(N)cc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082200674 KG Annotated Clean CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(N)cc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000082200676 KG Annotated Clean O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1)CC3)NCc1ccco1 ZINC000082200900 KG Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(OC)cc1)CC3 ZINC000082200911 KG Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(OC)cc1)CC3 ZINC000082200913 KG Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)Cc1cccs1)CC3 ZINC000082200916 KG Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)Cc1cccs1)CC3 ZINC000082200919 KG Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)COCc1ccccc1)CC3 ZINC000082200934 KG Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)COCc1ccccc1)CC3 ZINC000082200936 KG Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1F)CC3 ZINC000082200939 KG Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1F)CC3 ZINC000082200941 KG Annotated Anodyne Cc1cccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(-c3ccccc3)nn4CC(=O)NC[C@@H]3CCCO3)C2)c1 ZINC000082200973 KG Annotated Anodyne Cc1cccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(-c3ccccc3)nn4CC(=O)NC[C@H]3CCCO3)C2)c1 ZINC000082200975 KG Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1C)CC3 ZINC000082200998 KG Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1C)CC3 ZINC000082201002 KG Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(C)c1)CC3 ZINC000082201004 KG Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(C)c1)CC3 ZINC000082201007 KG Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(Cl)cc1)CC3 ZINC000082201009 KG Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(Cl)cc1)CC3 ZINC000082201011 KG Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(C)cc1)CC3 ZINC000082201013 KG Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(C)cc1)CC3 ZINC000082201015 KG Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(C#N)cc1)CC3 ZINC000082201076 KG Annotated Mild CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(C#N)cc1)CC3 ZINC000082201080 KG Annotated Mild CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(C#N)c1)CC3 ZINC000082201082 KG Annotated Mild CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(C#N)c1)CC3 ZINC000082201085 KG Annotated Mild O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc2ccccc2c1)CC3)N1CCOCC1 ZINC000082201104 KG Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCCC1)CC3)NC[C@@H]1CCCO1 ZINC000082201128 KG Annotated Anodyne O=C(Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)C1CCCCC1)CC3)NC[C@H]1CCCO1 ZINC000082201131 KG Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(F)c1)CC3 ZINC000082201225 KG Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(F)c1)CC3 ZINC000082201228 KG Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(F)cc1F)CC3 ZINC000082201329 KG Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(F)cc1F)CC3 ZINC000082201332 KG Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1c(F)cccc1F)CC3 ZINC000082201340 KG Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1c(F)cccc1F)CC3 ZINC000082201345 KG Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(Cl)c1)CC3 ZINC000082201347 KG Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(Cl)c1)CC3 ZINC000082201349 KG Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCc1ccccc1)CC3 ZINC000082201371 KG Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCc1ccccc1)CC3 ZINC000082201375 KG Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(F)cc1)CC3 ZINC000082201416 KG Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(F)cc1)CC3 ZINC000082201418 KG Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)COc1ccccc1)CC3 ZINC000082201422 KG Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)COc1ccccc1)CC3 ZINC000082201424 KG Annotated Anodyne CCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@@H]2CCCO2)C1 ZINC000082201464 KG Annotated Anodyne CCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1 ZINC000082201466 KG Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cc(F)cc(F)c1)CC3 ZINC000082201511 KG Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cc(F)cc(F)c1)CC3 ZINC000082201513 KG Annotated Anodyne CCOc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@@H](CC)COC)C1 ZINC000082201534 KG Annotated Anodyne CCOc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@H](CC)COC)C1 ZINC000082201535 KG Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(F)c1F)CC3 ZINC000082201537 KG Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(F)c1F)CC3 ZINC000082201540 KG Annotated Anodyne Cc1ncsc1CCn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 ZINC000082205388 KG Annotated Anodyne COC(=O)Cn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 ZINC000082206743 KG Annotated Anodyne CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082207927 KG Annotated Anodyne CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082207931 KG Annotated Anodyne CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082207933 KG Annotated Anodyne CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OCC)c2)N(C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082207936 KG Annotated Anodyne Cc1ncsc1CCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@H](c1ccccc1)CN2 ZINC000082209293 KG Annotated Anodyne Cc1ncsc1CCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@@H](c1ccccc1)CN2 ZINC000082209295 KG Annotated Anodyne COC(=O)c1ccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@H](c2ccccc2)CN3)cc1 ZINC000082209308 KG Annotated Anodyne COC(=O)c1ccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@@H](c2ccccc2)CN3)cc1 ZINC000082209311 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)[C@H](C)CC)OCC ZINC000082209488 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC)OCC ZINC000082209491 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC)OCC ZINC000082209494 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC)OCC ZINC000082209497 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C)OCC ZINC000082209513 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C)OCC ZINC000082209517 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)CC(C)C)OCC ZINC000082209520 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](CO)CC(C)C)OCC ZINC000082209521 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000082211628 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000082211634 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000082211636 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000082211638 KG Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)ccc1OC ZINC000082212324 KG Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)ccc1OC ZINC000082212328 KG Annotated Anodyne CCOc1cc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)ccc1OC ZINC000082212330 KG Annotated Anodyne CCOc1cc(CCNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)c2cnccn2)ccc1OC ZINC000082212333 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC ZINC000082213201 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC ZINC000082213202 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC ZINC000082213203 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O)OCC ZINC000082213204 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](C)CO)OCC ZINC000082213355 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](C)CO)OCC ZINC000082213356 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](C)CO)OCC ZINC000082213357 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](C)CO)OCC ZINC000082213358 KG Annotated Anodyne CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCC#N)C(=O)c1ccccc1 ZINC000082213608 KG Annotated Mild CN(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCC#N)C(=O)c1ccccc1 ZINC000082213609 KG Annotated Mild CN(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCC#N)C(=O)c1ccccc1 ZINC000082213610 KG Annotated Mild CN(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCC#N)C(=O)c1ccccc1 ZINC000082213611 KG Annotated Mild COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000082213641 KG Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000082213642 KG Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000082213643 KG Annotated Anodyne COc1ccccc1CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000082213644 KG Annotated Anodyne CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC ZINC000082213841 KG Annotated Anodyne CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC ZINC000082213842 KG Annotated Anodyne CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC ZINC000082213843 KG Annotated Anodyne CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC ZINC000082213844 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cccnc3SC)C2)c1 ZINC000082213845 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cccnc3SC)C2)c1 ZINC000082213846 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3cccnc3SC)C2)c1 ZINC000082213847 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3cccnc3SC)C2)c1 ZINC000082213848 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000082213857 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000082213858 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000082213859 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](O)c3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 ZINC000082213860 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000082213869 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000082213870 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000082213871 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000082213872 KG Annotated Anodyne C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1 ZINC000082214242 KG Annotated Anodyne C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1 ZINC000082214243 KG Annotated Anodyne C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1 ZINC000082214244 KG Annotated Anodyne C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1cc(OC)c(OC)c(OC)c1 ZINC000082214245 KG Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000082214272 KG Annotated Mild COc1cccc(CO[C@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000082214273 KG Annotated Mild COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000082214274 KG Annotated Mild COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3cc(OC)c(OC)cc3Cl)C2)c1 ZINC000082214275 KG Annotated Mild COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3ccco3)C2)c1 ZINC000082214321 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3ccco3)C2)c1 ZINC000082214322 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)N(C(=O)c3ccco3)C2)c1 ZINC000082214323 KG Annotated Anodyne CCOc1ccc(CCNC(=O)[C@@H]2C[C@H](OCc3cccc(OC)c3)CN2C(=O)c2cnccn2)cc1 ZINC000082214369 KG Annotated Anodyne CCOc1ccc(CCNC(=O)[C@H]2C[C@H](OCc3cccc(OC)c3)CN2C(=O)c2cnccn2)cc1 ZINC000082214370 KG Annotated Anodyne CCOc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCc3cccc(OC)c3)CN2C(=O)c2cnccn2)cc1 ZINC000082214371 KG Annotated Anodyne CCOc1ccc(CCNC(=O)[C@H]2C[C@@H](OCc3cccc(OC)c3)CN2C(=O)c2cnccn2)cc1 ZINC000082214372 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000082214384 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000082214385 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000082214386 KG Annotated Anodyne CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 ZINC000082214387 KG Annotated Anodyne C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000082214401 KG Annotated Anodyne C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000082214402 KG Annotated Anodyne C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000082214403 KG Annotated Anodyne CCOCCN(CCOCC)C(=O)c1cnc(N2CCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000082216647 KG Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@H](C)O)cc1OC ZINC000082218888 KG Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NC[C@@H](C)O)cc1OC ZINC000082218890 KG Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@H](C)O)cc1OC ZINC000082218892 KG Annotated Anodyne COc1cc(Cl)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NC[C@@H](C)O)cc1OC ZINC000082218895 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@@H](C)O)OCC ZINC000082220659 KG Annotated Anodyne CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@@H](C)O)OCC ZINC000082220661 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000082220835 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000082220838 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000082220840 KG Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 ZINC000082220843 KG Annotated Anodyne CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)Cc1cccc(OC)c1)CC3 ZINC000082222899 KG Annotated Anodyne CC[C@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)Cc1cccc(OC)c1)CC3 ZINC000082222900 KG Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC ZINC000082235237 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC ZINC000082235238 KG Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC ZINC000082235239 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCSC ZINC000082235240 KG Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000082235355 KG Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CSCc1ccccc1 ZINC000082235356 KG Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000082235357 KG Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CSCc1ccccc1 ZINC000082235358 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082235359 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082235360 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082235361 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082235362 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082235415 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082235416 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082235417 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082235418 KG Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082235534 KG Annotated Anodyne CC(C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082235535 KG Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082235536 KG Annotated Anodyne CC(C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1 ZINC000082235537 KG Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235561 KG Annotated Anodyne CC(C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235562 KG Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235563 KG Annotated Anodyne CC(C)[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082235564 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082235771 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082235772 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082235773 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082235774 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082235890 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CCCCN)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082235891 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](CCCCN)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082235892 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](CCCCN)N([C@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)C2=O ZINC000082235893 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC ZINC000082235978 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC ZINC000082235979 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCSC ZINC000082235980 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCSC ZINC000082235981 KG Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236028 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236029 KG Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236030 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2c(C)cccc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236031 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236036 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236037 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236038 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236039 KG Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C ZINC000082236066 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C ZINC000082236067 KG Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C ZINC000082236068 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C ZINC000082236069 KG Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236113 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236114 KG Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236115 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236116 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O ZINC000082236117 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O ZINC000082236118 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@H](Cc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O ZINC000082236119 KG Annotated Anodyne Cc1cccc2c1NC(=O)[C@@H](Cc1ccccc1)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)C2=O ZINC000082236120 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236125 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236126 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236127 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236128 KG Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC ZINC000082236208 KG Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCSC ZINC000082236209 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC ZINC000082236210 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCSC ZINC000082236211 KG Annotated Mild CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082236228 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccc(O)cc1 ZINC000082236229 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082236230 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 ZINC000082236231 KG Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CC(C)C ZINC000082236281 KG Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CC(C)C ZINC000082236282 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CC(C)C ZINC000082236283 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CC(C)C ZINC000082236284 KG Annotated Mild CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC ZINC000082236395 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1CCSC ZINC000082236396 KG Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCSC ZINC000082236397 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1CCSC ZINC000082236398 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082236399 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082236400 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082236401 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](CC(C)C)C(=O)NCCN1CCOCC1 ZINC000082236402 KG Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@H](C)CC ZINC000082236403 KG Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236404 KG Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@H](C)CC ZINC000082236405 KG Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082236406 KG Annotated Mild CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C ZINC000082236431 KG Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C ZINC000082236432 KG Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1C(C)C ZINC000082236433 KG Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1C(C)C ZINC000082236434 KG Annotated Anodyne CC(C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236435 KG Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236459 KG Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236460 KG Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236461 KG Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc3ccccc3cc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236462 KG Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236495 KG Annotated Anodyne CC(C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236496 KG Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236497 KG Annotated Anodyne CC(C)[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236498 KG Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C ZINC000082236525 KG Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C ZINC000082236526 KG Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C ZINC000082236527 KG Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C ZINC000082236528 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC ZINC000082236553 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC ZINC000082236554 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC ZINC000082236555 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC ZINC000082236556 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236557 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236558 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236559 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236560 KG Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236605 KG Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C)CC(C)(C)C ZINC000082236606 KG Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C)CC(C)(C)C ZINC000082236607 KG Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C)CC(C)(C)C ZINC000082236608 KG Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C)CC(C)(C)C ZINC000082236609 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236650 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236651 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236652 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236653 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC ZINC000082236658 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC ZINC000082236659 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC ZINC000082236660 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CCSC ZINC000082236661 KG Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082236670 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082236671 KG Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082236672 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082236673 KG Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236674 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236675 KG Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236676 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236677 KG Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236688 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236689 KG Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236690 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236691 KG Annotated Mild CC[C@@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236735 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236736 KG Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236737 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236738 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@H](C)CC ZINC000082236743 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082236744 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@H](C)CC ZINC000082236745 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082236746 KG Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236751 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236752 KG Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236753 KG Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236754 KG Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236755 KG Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236756 KG Annotated Anodyne CC(C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236757 KG Annotated Anodyne CC(C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236758 KG Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C ZINC000082236818 KG Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C ZINC000082236819 KG Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C ZINC000082236820 KG Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C ZINC000082236821 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC ZINC000082236842 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC ZINC000082236843 KG Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCSC ZINC000082236844 KG Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCSC ZINC000082236845 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236846 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236847 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236848 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082236849 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000082236858 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCN ZINC000082236859 KG Annotated Anodyne CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN ZINC000082236860 KG Annotated Anodyne CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCCCN ZINC000082236861 KG Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236894 KG Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236895 KG Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236896 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C ZINC000082236901 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C ZINC000082236902 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C ZINC000082236903 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C ZINC000082236904 KG Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C)CC(C)(C)C ZINC000082236905 KG Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C)CC(C)(C)C ZINC000082236906 KG Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C)CC(C)(C)C ZINC000082236907 KG Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C)CC(C)(C)C ZINC000082236908 KG Annotated Anodyne C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C)c1ccccc1 ZINC000082236932 KG Annotated Anodyne C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236933 KG Annotated Anodyne C[C@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C)c1ccccc1 ZINC000082236934 KG Annotated Anodyne C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082236935 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236948 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236949 KG Annotated Anodyne CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236950 KG Annotated Anodyne CSCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082236951 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC ZINC000082236956 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC ZINC000082236957 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCSC ZINC000082236958 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CCSC ZINC000082236959 KG Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082236968 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082236969 KG Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082236970 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1 ZINC000082236971 KG Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236988 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1Cc1ccccc1 ZINC000082236989 KG Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236990 KG Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccccc1 ZINC000082236991 KG Annotated Mild CC(C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082237024 KG Annotated Anodyne CC(C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082237025 KG Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082237026 KG Annotated Anodyne CC(C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1 ZINC000082237027 KG Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082237029 KG Annotated Anodyne CC(C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082237030 KG Annotated Anodyne CC(C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082237031 KG Annotated Anodyne CC(C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 ZINC000082237032 KG Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082237045 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082237046 KG Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082237047 KG Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082237048 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@H](C)CC ZINC000082237053 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC ZINC000082237054 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@H](C)CC ZINC000082237055 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@@H](C)CC ZINC000082237056 KG Annotated Anodyne CCCC[C@@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000082237128 KG Annotated Anodyne CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000082237129 KG Annotated Anodyne CCCC[C@@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000082237130 KG Annotated Anodyne CCCC[C@H](CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCCCN ZINC000082237131 KG Annotated Anodyne CC(C)C[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082237190 KG Annotated Anodyne CC(C)C[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1 ZINC000082237191 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C ZINC000082237196 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C ZINC000082237197 KG Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C ZINC000082237198 KG Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C ZINC000082237199 KG Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)O[C@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N21 ZINC000083920921 KG Annotated Mild in-vitro CC[C@H](C)[C@@H]1C(=O)O[C@@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N21 ZINC000083920923 KG Annotated Mild in-vitro CN[C@]1(C)C[C@@H](c2ccc3c(c2O)C(=O)c2c(cc(O)c4c(=O)cc([C@@]5(C)O[C@H]5C)oc24)C3=O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@@H](C)O1 ZINC000083920939 KG Annotated Clean in-vitro CN[C@]1(C)C[C@@H](c2ccc3c(c2O)C(=O)c2c(cc(O)c4c(=O)cc([C@@]5(C)O[C@H]5C)oc24)C3=O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@H](C)O1 ZINC000083920940 KG Annotated Clean in-vitro CN[C@]1(C)C[C@@H](c2ccc3c(c2O)C(=O)c2c(cc(O)c4c(=O)cc([C@@]5(C)O[C@H]5C)oc24)C3=O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 ZINC000083920941 KG Annotated Clean in-vitro CN[C@]1(C)C[C@@H](c2ccc3c(c2O)C(=O)c2c(cc(O)c4c(=O)cc([C@@]5(C)O[C@H]5C)oc24)C3=O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@H](C)O1 ZINC000083920943 KG Annotated Clean in-vitro COC(=O)[C@@H]1Nc2c(O)cc3c(c2C1=O)C[C@H](Br)[C@@H](C)N3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000083922003 KG Annotated Reactive in-vitro Cc1cc2c(c3oc([C@@]4(C)O[C@H]4[C@H]4O[C@H]4C)cc(=O)c13)C(=O)c1c(ccc([C@H]3OC[C@@H](C)[C@@H](O)[C@]3(C)N(C)C)c1O)C2=O ZINC000083922170 KG Annotated Clean in-vitro Cc1cc2c(c3oc([C@]4(C)O[C@H]4[C@H]4O[C@H]4C)cc(=O)c13)C(=O)c1c(ccc([C@H]3OC[C@@H](C)[C@@H](O)[C@]3(C)N(C)C)c1O)C2=O ZINC000083922172 KG Annotated Clean in-vitro Cc1cc2c(c3oc([C@@]4(C)O[C@@H]4[C@H]4O[C@H]4C)cc(=O)c13)C(=O)c1c(ccc([C@H]3OC[C@@H](C)[C@@H](O)[C@]3(C)N(C)C)c1O)C2=O ZINC000083922176 KG Annotated Clean in-vitro Cc1cc2c(c3oc([C@]4(C)O[C@@H]4[C@H]4O[C@H]4C)cc(=O)c13)C(=O)c1c(ccc([C@H]3OC[C@@H](C)[C@@H](O)[C@]3(C)N(C)C)c1O)C2=O ZINC000083922180 KG Annotated Clean in-vitro C/C=C(\C)[C@@]1(OCC/C=C/C=C/C/C(C)=C/Cc2nc(OC)c(OC)c(O)c2C)O[C@H](CO)[C@@](C)(O)[C@H](O)[C@@]1(C)O ZINC000083922963 KG Annotated Anodyne in-vitro CC[C@@H]1C=CC(=O)O[C@@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C/C=C/[C@@H]1CCC[C@H](OC(=O)C(C)C)C1)OP(=O)(O)O ZINC000083923022 KG Annotated Anodyne in-vitro CC[C@H]1C=CC(=O)O[C@@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C/C=C/[C@@H]1CCC[C@H](OC(=O)C(C)C)C1)OP(=O)(O)O ZINC000083923024 KG Annotated Anodyne in-vitro CC[C@@H]1C=CC(=O)O[C@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C/C=C/[C@@H]1CCC[C@H](OC(=O)C(C)C)C1)OP(=O)(O)O ZINC000083923025 KG Annotated Anodyne in-vitro CC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@@](O)(CCN)[C@@H](C[C@H](O)/C=C/C=C/[C@@H]1CCC[C@H](OC(=O)C(C)C)C1)OP(=O)(O)O ZINC000083923027 KG Annotated Anodyne in-vitro CCCCCC[C@H]1C(=O)OC[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1OC(=O)[C@@H](C)CC ZINC000083923500 KG Annotated Anodyne in-vitro CCCCCC[C@@H]1C(=O)OC[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1OC(=O)[C@@H](C)CC ZINC000083923503 KG Annotated Anodyne in-vitro CCCCCC[C@H]1C(=O)OC[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)[C@@H](C)CC ZINC000083923505 KG Annotated Anodyne in-vitro CCCCCC[C@@H]1C(=O)OC[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)[C@@H](C)CC ZINC000083923507 KG Annotated Anodyne in-vitro Cc1cc(O)c2c(c1)[C@H]1OC(=O)[C@H](CC(C)C)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000083923744 KG Annotated Mild in-vitro CO[C@@H]1CC[C@H](O)c2c1oc1c3c4c(c(O)c1c2=O)-c1c(cc2c(Cl)c(C)n(N)c(=O)c2c1O)C[C@H]4OCO3 ZINC000083923980 KG Annotated Anodyne in-vitro CO[C@H]1CC[C@H](O)c2c1oc1c3c4c(c(O)c1c2=O)-c1c(cc2c(Cl)c(C)n(N)c(=O)c2c1O)C[C@H]4OCO3 ZINC000083923981 KG Annotated Anodyne in-vitro CO[C@@H]1CC[C@@H](O)c2c1oc1c3c4c(c(O)c1c2=O)-c1c(cc2c(Cl)c(C)n(N)c(=O)c2c1O)C[C@H]4OCO3 ZINC000083923983 KG Annotated Anodyne in-vitro CO[C@H]1CC[C@@H](O)c2c1oc1c3c4c(c(O)c1c2=O)-c1c(cc2c(Cl)c(C)n(N)c(=O)c2c1O)C[C@H]4OCO3 ZINC000083923986 KG Annotated Anodyne in-vitro COC(=O)c1ccc(O)c([C@H]2C3=C(O[C@H]2C(C)(C)O)[C@@H](C(=O)CCc2ccccc2)[C@@H](O)C=C3OC)c1 ZINC000084154073 KG Annotated Anodyne in-vitro biogenic C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@]2(O)C[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C2=O)[C@H]1OC(=O)C(C)C ZINC000084403330 KG Annotated Mild CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(OC[C@H](O)CO)c2ccc(F)c(F)c2)c1Br ZINC000084586870 KG Annotated Anodyne CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(OC[C@@H](O)CO)c2ccc(F)c(F)c2)c1Br ZINC000084586873 KG Annotated Anodyne CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)CN(C)C)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C ZINC000084586903 KG Annotated Anodyne CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCOCC1 ZINC000084587229 KG Annotated Anodyne COc1cc(Cc2cnc(Nc3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)nc2N)cc2c1OCCN2 ZINC000084602129 KG Annotated Anodyne COc1cc(Cc2cnc(N)nc2Nc2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cc2c1OCCN2 ZINC000084602132 KG Annotated Anodyne COC1=C2c3c4c5c(c(O)cc(OC)c5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@@H](OC)[C@]4(C[C@H](C)O)[C@@H]2C(C)=O ZINC000084602148 KG Annotated Mild COC1=C2c3c4c5c(c(O)cc(OC)c5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@@H](OC)[C@]4(C[C@@H](C)O)[C@@H]2C(C)=O ZINC000084602149 KG Annotated Mild CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000084602886 KG Annotated Anodyne COC(=O)C(F)(F)Nc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC ZINC000084615415 KG Annotated Anodyne C=C(CBr)C(=O)N(Cc1ccc(OC)cc1OC)[C@@H](CC(C)C)C(=O)NCC(=O)OCC ZINC000084615976 KG Annotated Reactive COCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@@H]2C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]2(C)[C@](O)(C(C)=O)CC[C@]32O)C1 ZINC000084616333 KG Annotated Anodyne CO[C@@]1([C@H](C=C(C)C)O[C@H](C=C(C)C)[C@]2(O)O[C@H]3CC(C)=CC(=O)[C@H]3[C@@]2(C)O)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O ZINC000084616810 KG Annotated Mild CO[C@@]1([C@H](C=C(C)C)O[C@@H](C=C(C)C)[C@]2(O)O[C@H]3CC(C)=CC(=O)[C@H]3[C@@]2(C)O)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O ZINC000084616811 KG Annotated Mild CO[C@@]1([C@@H](C=C(C)C)O[C@H](C=C(C)C)[C@]2(O)O[C@H]3CC(C)=CC(=O)[C@H]3[C@@]2(C)O)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O ZINC000084616813 KG Annotated Mild CO[C@@]1([C@@H](C=C(C)C)O[C@@H](C=C(C)C)[C@]2(O)O[C@H]3CC(C)=CC(=O)[C@H]3[C@@]2(C)O)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O ZINC000084616816 KG Annotated Mild C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@H]3[C@H](O)C[C@H](c4ccc5c(c4O)C(=O)c4ccc(C[C@@](C)(O)CC(=O)O)c(O)c4C5=O)O[C@@H]3C)O[C@H]2C)CCC1=O ZINC000084616914 KG Annotated Clean CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)CC#N)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C ZINC000084617720 KG Annotated Anodyne CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC ZINC000084617771 KG Annotated Anodyne C=C1C(=O)[C@@]23C(=O)OC[C@]4(C(=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000084618872 KG Annotated Mild CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O ZINC000084620144 KG Annotated Anodyne C#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@H]1O ZINC000084632418 KG Annotated Mild CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(C(N)=O)CC1 ZINC000084634573 KG Annotated Anodyne COCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@@H]2C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]2(C)[C@](OC(=O)COC)(C(C)=O)CC[C@]32O)C1 ZINC000084635034 KG Annotated Anodyne CO[C@H]1O[C@@H](COC(=O)NCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000084635650 KG Annotated Mild COc1cc2c(c(OC)c1OC)[C@H]1CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](CC2)C2=CC(=O)C(=O)C=C21 ZINC000084651974 KG Annotated Mild CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H]([C@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)N1C(C)=O ZINC000084652076 KG Annotated Mild CCCCCCCCCCCCNC(=O)[C@H]1CS[C@H]([C@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)N1C(C)=O ZINC000084652077 KG Annotated Mild CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H]([C@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)N1C(C)=O ZINC000084652078 KG Annotated Mild CCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H]([C@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)N1C(C)=O ZINC000084652079 KG Annotated Mild CC(=O)Oc1ccccc1C(=O)OCCOC(=O)c1cc(OC(C)=O)c2c(c1)C(=O)c1cccc(OC(C)=O)c1C2=O ZINC000084652144 KG Annotated Clean CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(=O)c3cccnc3)[C@]3(C)OC[C@]4(C(=O)C=C[C@H](C(C)(C)OC(C)=O)[C@H]43)[C@H](OC(C)=O)[C@@H]12 ZINC000084652169 KG Annotated Mild CC1(CO/C(C(=O)Nc2cccc(Cl)c2)=C(/C=N)N2CCN(S(=O)(=O)NCc3ccc(F)c(N)c3)CC2)CC1 ZINC000084652207 KG Annotated Anodyne Cc1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\OCC3(C)CC3)C(=O)Nc3cccc(Cl)c3)CC2)cc1N ZINC000084652208 KG Annotated Anodyne COc1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\OCC3(C)CC3)C(=O)Nc3cccc(Cl)c3)CC2)cc1N ZINC000084652209 KG Annotated Anodyne C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@H](OC(C)=O)[C@H](C(C)=O)[C@@]2(C)[C@H](C3=CCOC3=O)C[C@H]3O[C@]132 ZINC000084652378 KG Annotated Mild Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)c3c[nH]cc3S(=O)(=O)c3ccc(C)cc3)s2)cc1 ZINC000084654005 KG Annotated Anodyne CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@]3(C2)NC(=O)N(CC)C3=O)CC1 ZINC000084655108 KG Annotated Anodyne CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)NC(=O)N(CC)C3=O)CC1 ZINC000084655110 KG Annotated Anodyne CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)C(=O)N(CC)C(=O)N3C)CC1 ZINC000084655112 KG Annotated Anodyne CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@]3(C2)C(=O)N(CC)C(=O)N3C)CC1 ZINC000084655114 KG Annotated Anodyne CC(C)(C)OC(=O)N1O[C@H]2CC[C@@H]1C21CCN(c2ccc(N3C[C@H](COS(C)(=O)=O)OC3=O)cc2F)CC1 ZINC000084668482 KG Annotated Mild CC(C)(C)OC(=O)N1O[C@@H]2CC[C@H]1C21CCN(c2ccc(N3C[C@H](COS(C)(=O)=O)OC3=O)cc2F)CC1 ZINC000084668483 KG Annotated Mild Cc1ccccc1S(=O)(=O)/N=C(\O)Nc1ccc(-c2cc(C(=O)N[C@H](C(=O)O)C(C)C)on2)cc1 ZINC000084668557 KG Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCc4c(cc(O)c(O)c4C)[C@@]3(C)C(=O)C[C@@]21C ZINC000084669506 KG Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCc4c(cc(O)c(O)c4C)[C@@]3(C)C(=O)C[C@@]21C ZINC000084669507 KG Annotated Mild COc1cc2c3c(c1O)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]3N(S(=O)(=O)C(F)(F)F)CC2=O ZINC000084669804 KG Annotated Anodyne O=C(CCN1CCOCC1)Nc1cc(-n2cccn2)c2[nH]c3c(-n4cccn4)cc(NC(=O)CCN4CCOCC4)cc3c2c1 ZINC000084670245 KG Annotated Anodyne CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ncccc4[C@@H]4CCCN4C)ccc3OCC)nc12 ZINC000084670552 KG Annotated Anodyne CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ncccc4[C@H]4CCCN4C)ccc3OCC)nc12 ZINC000084670553 KG Annotated Anodyne CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C ZINC000084670848 KG Annotated Anodyne CC(C)N(C)S(=O)(=O)N1CCN(/C(C=N)=C(\OC2CCCC2)C(=O)Nc2cccc(Cl)c2)CC1 ZINC000084671052 KG Annotated Anodyne CCN(CC)S(=O)(=O)N1CCN(/C(C=N)=C(\OC2CCCC2)C(=O)Nc2cccc(Cl)c2)CC1 ZINC000084671055 KG Annotated Anodyne CC1(CO/C(C(=O)Nc2cccc(Cl)c2)=C(/C=N)N2CCN(S(=O)(=O)NCc3cccnc3)CC2)CC1 ZINC000084671101 KG Annotated Anodyne CC1(CO/C(C(=O)Nc2cccc(Cl)c2)=C(/C=N)N2CCN(S(=O)(=O)NCc3ccncc3)CC2)CC1 ZINC000084671104 KG Annotated Anodyne COc1ccc(-c2nnnn2-c2cc(I)c(OC)c(I)c2)cc1O ZINC000084671350 KG Annotated Anodyne CC1(COc2c(N3CCN(S(=O)(=O)Cc4cccc(N)c4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1 ZINC000084671666 KG Annotated Anodyne CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(N)c(F)c4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1 ZINC000084671667 KG Annotated Anodyne COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6cccc(C#N)c6)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084671685 KG Annotated Mild COc1cc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCC3(C)CC3)CC2)ccc1N ZINC000084671951 KG Annotated Anodyne c1ccc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCCN2CCOCC2)cc1 ZINC000084687653 KG Annotated Anodyne CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cnc(OC)c(-c4nnc(O)o4)c3)cnc2[nH]1 ZINC000084687921 KG Annotated Anodyne CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cc(-c4nnc(O)o4)cnc3OC)cnc2[nH]1 ZINC000084687922 KG Annotated Anodyne COc1cc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2CN)ccc1OC(F)F ZINC000084688271 KG Annotated Mild COc1cc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@H]2CN)ccc1OC(F)F ZINC000084688272 KG Annotated Mild COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6ccccc6C#N)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084689339 KG Annotated Mild CCOC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(-c3ccn[nH]3)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1 ZINC000084689838 KG Annotated Anodyne CCOC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(-c3ccn[nH]3)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1 ZINC000084689839 KG Annotated Anodyne O=c1c(OC2CCOCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1 ZINC000084690224 KG Annotated Anodyne Cc1c(Cl)ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCC(=O)N(CCCCN)CC2CCNCC2)c1Cl ZINC000084690241 KG Annotated Anodyne Cc1cc(CS(=O)(=O)N2CCN(c3cnn(-c4cc(F)cc(F)c4)c(=O)c3OCC3(C)CC3)CC2)ccc1N ZINC000084690403 KG Annotated Anodyne c1csc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCCN2CCOCC2)c1 ZINC000084703909 KG Annotated Anodyne Nc1ccc(CS(=O)(=O)N2CCN(c3cnn(-c4cc(F)cc(F)c4)c(=O)c3OC3CCCC3)CC2)cc1 ZINC000084705008 KG Annotated Clean Nc1cccc(CS(=O)(=O)N2CCN(c3cnn(-c4cc(F)cc(F)c4)c(=O)c3OC3CCCC3)CC2)c1 ZINC000084706315 KG Annotated Anodyne O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3cccc(O)c3)CC2)cnn1-c1cc(F)cc(F)c1 ZINC000084706320 KG Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@@H](C)OC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000084707440 KG Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)([C@@H](C)OC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000084707443 KG Annotated Clean Cc1cccnc1CN1CC[C@]2(C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)N2c2cc(=O)[nH]cn2)[C@H](C(=O)O)C1 ZINC000084707982 KG Annotated Anodyne Cc1cccnc1CN1CC[C@@]2(C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)N2c2cc(=O)[nH]cn2)[C@H](C(=O)O)C1 ZINC000084707987 KG Annotated Anodyne COc1cc(CN2CCN(CC(=O)Nc3ccc4c(c3)CCc3n[nH]c(=O)n3-4)CC2)ccc1Cc1ccccc1 ZINC000084708691 KG Annotated Anodyne O=S(=O)(Cc1nnc(CS(=O)(=O)c2c[nH]cc2S(=O)(=O)c2ccc(Cl)cc2)o1)Nc1ccc(Cl)cc1 ZINC000084710026 KG Annotated Anodyne O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cc(F)cc(F)c1 ZINC000084710513 KG Annotated Anodyne COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6ccc(C#N)cc6)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084723912 KG Annotated Mild COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6ccccc6[N+](=O)[O-])nn5)c4[C@]2(CCN3C)CC1=O ZINC000084723915 KG Annotated Mild COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6cccc([N+](=O)[O-])c6)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084723934 KG Annotated Mild COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6ccc([N+](=O)[O-])cc6)nn5)c4[C@]2(CCN3C)CC1=O ZINC000084723939 KG Annotated Mild Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccno3)cc1)C(=O)N2c1cc(=O)[nH]cn1 ZINC000084724183 KG Annotated Anodyne Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCC(OC(=O)CSC(=S)N2CCCC2)CC1 ZINC000084724444 KG Annotated Bother O=C(N[C@@H]1COc2cccc(-c3ccc(CO)nc3)c2C1)c1ccc(OCCOCC(F)(F)F)nc1 ZINC000084725437 KG Annotated Anodyne O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)c2cccc(O)c2O)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000084725483 KG Annotated Clean O=S(=O)(/C=C/S(=O)(=O)c1ccc(Cl)cc1)Cc1nnc(CS(=O)(=O)Nc2ccc(Cl)cc2)o1 ZINC000084727865 KG Annotated Anodyne O=S(=O)(Cc1nnc(CS(=O)(=O)c2c[nH]nc2S(=O)(=O)c2ccc(Cl)cc2)s1)Nc1ccc(Cl)cc1 ZINC000084729177 KG Annotated Anodyne CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(N)cc4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1 ZINC000084729729 KG Annotated Clean CC#CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O ZINC000084730415 KG Annotated Mild Cn1cc(C#N)cc1-c1c2c(=O)n(CCn3ccnn3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084730692 KG Annotated Mild c1ccc(Cc2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCCN2CCOCC2)cc1 ZINC000084731290 KG Annotated Anodyne CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@@](C)(O)[C@@H](CCC(C)(C)OC(C)=O)OC(C)=O)CC[C@@]4(O)C3=CC(=O)[C@]2(O)C[C@H]1OC(C)=O ZINC000084732268 KG Annotated Anodyne COc1c(Br)c(CO)c(-c2c(CO)c(Br)c(OC)c3c2OCO3)c2c1OCO2 ZINC000084732283 KG Annotated Anodyne Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCn3cncn3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084732553 KG Annotated Mild Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCN3CCOCC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084732554 KG Annotated Mild Cn1cc(C#N)cc1-c1c2c(=O)n(CC#N)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 ZINC000084732557 KG Annotated Mild CS(=O)(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCC#N)c3ccncc32)cc1 ZINC000084732842 KG Annotated Mild c1ccc2c(Cc3nnc(Sc4ccnc(N5CCN(c6ccncc6)CC5)n4)n3CCN3CCOCC3)c[nH]c2c1 ZINC000084738902 KG Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@H](C)OC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O ZINC000084739570 KG Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)([C@H](C)OC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O ZINC000084739573 KG Annotated Clean C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(COCn3cnc4c(N)ncnc43)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000084739931 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(/C=C/Cn3cc(C)c(=O)[nH]c3=O)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O ZINC000084740319 KG Annotated Mild COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(C3CCN(C(C)C)CC3)CC2)c(C)c1 ZINC000084740621 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@H](O)[C@@H]2[C@H](C)N(C)C)[C@@H]2CC[C@H]3[C@@H](O)[C@@H](N4C[C@H](C(C)C)C4=O)C[C@@H](OC(C)=O)[C@]3(C)[C@H]21 ZINC000084741384 KG Annotated Anodyne C=CCn1c(=O)c2c(-c3nc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O ZINC000084741913 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H]1C ZINC000084756678 KG Annotated Mild in-man CC[C@@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H]1C ZINC000084756679 KG Annotated Mild in-man CC[C@@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000084756682 KG Annotated Mild in-man CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O ZINC000084757583 KG Annotated Anodyne C/C=C1\CN2[C@H]3C[C@@H]1[C@@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C(=O)c4ccc(OC)c(OC)c4)[C@H]32)[C@@H]1OC(C)=O ZINC000084757957 KG Annotated Anodyne CCO[P@](=O)(O)c1ccc(-c2nc3nc(NC)[nH]c(=O)c3n2CCOc2ccc(Cl)cc2)cc1 ZINC000084758611 KG Annotated Anodyne COC(=O)c1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\OCC3(C)CC3)C(=O)Nc3cccc(Cl)c3)CC2)cc1 ZINC000084758728 KG Annotated Anodyne CC1(CO/C(C(=O)Nc2cccc(Cl)c2)=C(/C=N)N2CCN(S(=O)(=O)NCc3ccc(N)c(F)c3)CC2)CC1 ZINC000084759597 KG Annotated Anodyne Cc1cc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\OCC3(C)CC3)C(=O)Nc3cccc(Cl)c3)CC2)ccc1N ZINC000084759598 KG Annotated Anodyne COc1cc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\OCC3(C)CC3)C(=O)Nc3cccc(Cl)c3)CC2)ccc1N ZINC000084759599 KG Annotated Anodyne Cc1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\O[C@@H]3CC[C@H](F)C3)C(=O)Nc3cc(F)cc(F)c3)CC2)cc1N ZINC000084759600 KG Annotated Anodyne Cc1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\O[C@H]3CC[C@H](F)C3)C(=O)Nc3cc(F)cc(F)c3)CC2)cc1N ZINC000084759601 KG Annotated Anodyne COCCOc1cc2ncnc(Sc3nc(C)c(CC(=O)NC4CC4)s3)c2cc1OCCOC ZINC000084759621 KG Annotated Anodyne CC[C@H]1OC(=O)CC[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO ZINC000084811191 KG Annotated Mild O=S(=O)(O)OC(=C\c1cc(O)c(O)c(Br)c1)/C(=C\c1ccc(O)c(Br)c1)OS(=O)(=O)O ZINC000084893268 KG Annotated Clean CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(=S)N=C2O)o1 ZINC000084904195 KG Annotated Mild Cc1cc(S(=O)(=O)N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)[n+]2ccc(N(C)C)cc2)c(SCC(=O)O)cc1Cl ZINC000008576140 KG Annotated Mild CCN1C(=O)[C@H]2CC[C@@H]3/C(=N/O[C@@H](C)c4cc(-c5c(C)cc(C)cc5C)no4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000008585477 KG Annotated Mild CCOC(=O)C(/C=N/c1ccc(S(=O)(=O)c2ccc(/N=C/C(C(=O)OCC)C(=O)OCC)cc2)cc1)C(=O)OCC ZINC000008626727 KG Annotated Mild Cc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)N[C@@H]5CCN(Cc6ccccc6)C5)cs4)CC3)c(C)n2n1 ZINC000008675930 KG Annotated Anodyne Cc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)N[C@H]5CCN(Cc6ccccc6)C5)cs4)CC3)c(C)n2n1 ZINC000008675931 KG Annotated Anodyne CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12 ZINC000008679852 KG Annotated Mild CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC(=O)OC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000008679869 KG Annotated Mild COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)[nH]c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000008680133 KG Annotated Anodyne C[C@@H]1C[C@@]2(O[C@H]3C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]31)O[C@H](O)[C@]1(C)O[C@H]21 ZINC000008681675 KG Annotated Anodyne in-vitro CCOC(=O)CNC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1ccc(OC)c(Br)c1 ZINC000008681904 KG Annotated Anodyne CCOC(=O)CNC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1 ZINC000008681927 KG Annotated Anodyne COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1cccc(OC)c1 ZINC000008681968 KG Annotated Anodyne COCC1=C2c3ccccc3[C@H](C[N+](=O)[O-])C(C(=O)OC)(C(=O)OC)C[C@@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1 ZINC000008682165 KG Annotated Bother COCC1=C2c3ccccc3[C@H](C[N+](=O)[O-])C(C(=O)OC)(C(=O)OC)C[C@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1 ZINC000008682166 KG Annotated Bother CCOc1ccc(C2=NNC(c3ccc(N4CCOCC4)cc3)=c3cc(Br)ccc3=N2)cc1 ZINC000008686481 KG Annotated Clean COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4c(CO)[nH]cc(C)c4=O)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000008692098 KG Annotated Anodyne COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1 ZINC000008801843 KG Annotated Mild C/C(CCC(=O)OC[C@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N\OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O ZINC000008801848 KG Annotated Mild COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1 ZINC000008801863 KG Annotated Mild CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000008829477 KG Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000008829552 KG Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000008829554 KG Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000008829566 KG Annotated Anodyne COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CCNC4=O)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000008829567 KG Annotated Anodyne CCCc1nn2c(O)c(C(c3ccc(C)cc3)c3c(O)n4nc(CCC)sc4nc3=O)c(=O)nc2s1 ZINC000008829599 KG Annotated Anodyne Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O ZINC000008830530 KG Annotated Anodyne Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O ZINC000008830532 KG Annotated Anodyne COC(=O)[C@@]1(C(C)=O)CC2=CC[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]2Cc2ccccc2[C@@H]1C[N+](=O)[O-] ZINC000008860394 KG Annotated Bother COC(=O)[C@]1(C(C)=O)CC2=CC[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]2Cc2ccccc2[C@@H]1C[N+](=O)[O-] ZINC000008860395 KG Annotated Bother C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@]1(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000085487037 KG Annotated Mild in-vitro biogenic CCN1C[C@]2(CC)[C@@H](O)C[C@@H](OC)[C@]34[C@H]1[C@H](C[C@H]23)[C@H](OC(C)=O)[C@@]12CC[C@@H](C[C@]14O)[C@H]2OC(=O)c1ccccc1 ZINC000085487112 KG Annotated Anodyne in-vitro biogenic C[C@@H]1N[C@H](C[C@H](CC=O)[C@@H]2CCCCCC[C@@](O)(CC(=O)O)CN[C@@]3(C)C[C@@H](N)N[C@H](Cc4cccc(c4)C2)C3)CC[C@H]1O ZINC000085487879 KG Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](CCCCCCC[C@@H]2CSSC[C@H]3C[C@](C)(C[C@H](N)N3)NC[C@](O)(CC(=O)O)C2)CC[C@H]1O ZINC000085487919 KG Annotated Reactive in-vitro biogenic C[C@@]12CCN[C@H](CC#C[C@@H](CC[C@@H]3CCN4[C@@H](CC[C@H]5OCCC[C@@H]54)C3)C[C@@H](CO)CC[C@@](O)(CC(=O)O)CN1)C2 ZINC000085488005 KG Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](C[C@H](O)[C@@H]2CCCCCC[C@@](O)(CC(=O)O)CN[C@]3(C)CCN[C@@H](Cc4cccc(c4)C2)C3)CC[C@H]1O ZINC000085488016 KG Annotated Anodyne in-vitro biogenic C[C@@H]1N[C@H](C2CCC([C@H]3C#CC[C@H]4C[C@@](C)(CCN4)NC[C@](O)(CC(=O)O)CCCC3)CC2)CC[C@H]1O ZINC000085488042 KG Annotated Mild in-vitro biogenic C[C@H]1[C@H](O)CC[C@H]2C[C@@H](CC[C@H]3C#CC[C@@H]4C[C@@](C)(CCN4)NC[C@](O)(CC(=O)O)CCCC3)CCN21 ZINC000085488057 KG Annotated Mild in-vitro biogenic CNCc1cc(OC)c(OC)c2c1[C@@H]1[C@@H]3Cc4cccc(c4)Cc4ccc(O)cc4-c4cc5c(c(c4[C@@H]1O2)O3)N[C@@H]1C=C[C@]2(C(=O)O)O[C@@]1(O5)[C@H](O)[C@@H](O)[C@@H]2O ZINC000085488382 KG Annotated Anodyne in-vitro biogenic COc1c(OCNCCC(C)C)ccc2c1O[C@H]1c3c(-c4cccc(O)c4)cc4c(c3OC[C@@H]21)N[C@@H]1C=C[C@]2(C(=O)O)O[C@@]1(O4)[C@H](O)[C@@H](O)[C@@H]2O ZINC000085488444 KG Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c4cc5c(c3O[C@H](Cc3cccc(c3)Cc3ccc(O)cc3-4)[C@@H]21)NC[C@@]1(O5)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085488545 KG Annotated Anodyne in-vitro biogenic COc1cc(C2(CO)CCCC2)c2c(c1OC)O[C@H]1c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3ccccc3)OC[C@@H]21 ZINC000085488577 KG Annotated Anodyne in-vitro biogenic COc1cc([C@H](CO)CC(C)C)c2c(c1OC)O[C@H]1c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3ccccc3)OC[C@@H]21 ZINC000085488605 KG Annotated Anodyne in-vitro biogenic COc1c(OCNCCC(C)C)ccc2c1O[C@H]1c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3ccccc3)OC[C@@H]21 ZINC000085488626 KG Annotated Anodyne in-vitro biogenic CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@@]2(CCc3c(OC)c(O)c(OCCc4ccccc4)c(O)c3C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489537 KG Annotated Anodyne in-vitro biogenic CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@@]2(CCc3c(cc(OCCc4ccccc4)c(O)c3OC)C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489575 KG Annotated Anodyne in-vitro biogenic CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489597 KG Annotated Anodyne in-vitro biogenic CN[C@@H]1[C@H]2C=C[C@]3(C[C@](O)(C(=O)O)[C@H](Cc4ccccc4)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@]13OC(=O)/C=C/c1ccc(O)c(O)c1)OC2 ZINC000085489951 KG Annotated Clean in-vitro biogenic CCc1cccc(C[C@H]2[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@]3(OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](NC)CCO[C@@H]3C[C@]2(O)C(=O)O)c1 ZINC000085489967 KG Annotated Clean in-vitro biogenic CCc1cccc(C[C@@H]2[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@]3(OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](O)CCO[C@@H]3C[C@]2(O)C(=O)O)c1 ZINC000085489980 KG Annotated Clean in-vitro biogenic O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](Cc2ccccc2)[C@@](O)(C(=O)O)C[C@@H](O)[C@@]12CC/C(=C\c1ccc(O)c(O)c1)C(=O)O2 ZINC000085490026 KG Annotated Clean in-vitro biogenic C=C1[C@@H](OC(=O)/C=C\c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](O)[C@]1(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000085490728 KG Annotated Mild in-vitro biogenic CCc1ccccc1/C=C/C[C@H](C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O ZINC000085491243 KG Annotated Anodyne in-vitro biogenic COC(=O)C[C@](O)(CCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000085493136 KG Annotated Anodyne in-vitro biogenic C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C ZINC000085493399 KG Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](C[C@H](O)[C@H]2CCCC3(CCCC3)CC[C@@](O)(CC(=O)O)CN[C@@]3(C)C[C@H](N)N[C@H](Cc4cccc(c4)C2)C3)[C@@H]([N+]2=CC=N[CH+]2)C[C@H]1O ZINC000085494011 KG Annotated Mild in-vitro biogenic COc1ccc([C@@H]2Oc3ccc4cc3[C@H]2C(=O)N2CCCCNCCCN[C@H]4CC(=O)NCCC2)cc1OC ZINC000085504890 KG Annotated Anodyne in-vitro biogenic CCC1=N[CH+]N=C1Cc1cc(/C=C/C(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3[C@@H](C[C@]34CCCC[C@H]3CNc3ccccc34)[C@@H]2C(=O)O)ccc1O ZINC000085505029 KG Annotated Mild in-vitro biogenic CCC1=N[CH+]N=C1Cc1cc(/C=C/C(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3[C@H]3[C@H](C4(c5ccccc5O)CCCCC4)C=C[C@]32C(=O)O)ccc1O ZINC000085505042 KG Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@@H](C[C@]23CCCC[C@H]2CNc2ccccc23)c2cc(O)c3c(c2N1C(=O)/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)CC[C@@]1(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085505084 KG Annotated Mild in-vitro biogenic CCC1=N[CH+]N=C1Cc1cc(/C=C/C(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3[C@@H](CC3(c4ccccc4)CCCCC3)[C@@H]2C(=O)O)ccc1O ZINC000085505125 KG Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@H](C[C@@]23CCCC[C@@H]2CNc2ccccc23)c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N1C(=O)/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1 ZINC000085505133 KG Annotated Mild in-vitro biogenic CCC1=N[CH+]N=C1Cc1cc(/C=C/C(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3[C@H](CC3(c4ccccc4)CCCC3)[C@@H]2C(=O)O)ccc1O ZINC000085505146 KG Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@H](CC2(c3ccccc3O)CCCCC2)c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N1C(=O)/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1 ZINC000085505172 KG Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N1C(=O)/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1 ZINC000085505222 KG Annotated Mild in-vitro biogenic C[C@H]1C[C@@H](O[C@H]2O[C@@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@@H]2O)Cc2cc(O)cc(O)c21 ZINC000085506062 KG Annotated Anodyne in-vitro biogenic CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000085506237 KG Annotated Anodyne in-vitro biogenic C[C@@H]1C[C@]2(C[C@@H](C)[C@H]3[C@@H]2C(=O)[C@@]2(C)C4=C(C(=O)[C@@H](O)[C@]32C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2C[C@@H]4O)OC1=O ZINC000085506579 KG Annotated Anodyne CCNC[C@@H](c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c1cc(O)c(O)cc1/C=C/c1cc(O)c(O)cc1CCO)C(=O)O ZINC000085506787 KG Annotated Clean in-vitro biogenic CCNC[C@@H](c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c1cc(O)c(O)cc1/C=C/c1cc(O)c(O)cc1CCCO)C(=O)O ZINC000085506792 KG Annotated Clean in-vitro biogenic CNC[C@@H](c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c1cc(O)c(O)cc1/C=C/c1cc(O)c(O)cc1CCCO)C(=O)O ZINC000085506816 KG Annotated Clean in-vitro biogenic NC(N)=NC[C@@]1(O)[C@@H](O)[C@H](Oc2cc3oc(-c4c5cc(O)cc4C4=Cc6ccccc6[C@@H](CCCSSC5)C4)cc(=O)c3c(O)c2O)O[C@H](C(=O)O)[C@H]1O ZINC000085506977 KG Annotated Reactive in-vitro biogenic NC(N)=NC[C@@]1(O)[C@@H](O)[C@H](Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5[C@H](CC5CCCCC5)C4)cc(=O)c3c(O)c2O)O[C@H](C(=O)O)[C@H]1O ZINC000085506998 KG Annotated Mild in-vitro biogenic NC(N)=NC[C@@]1(O)[C@@H](O)[C@H](Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5[C@@H](CC5CCCC5)C4)cc(=O)c3c(O)c2O)O[C@H](C(=O)O)[C@H]1O ZINC000085507005 KG Annotated Mild in-vitro biogenic CNCN[C@@](O)(CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CCCCCC14CCCC4)C1(CCCC1)C(Cc1ccncc1)=C[C@H]3C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507438 KG Annotated Anodyne in-vitro biogenic N[C@@](O)(CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CCCCCC14CCCC4)C1(CCCC1)C(Cc1ccncc1)=C[C@H]3C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507463 KG Annotated Anodyne in-vitro biogenic CNCN[C@@H](CCC(=O)N[C@@H](CS[C@]12C=C[C@@]3(CCCCCC14CCCC4)CC(Cc1ccncc1)=C(CCCO)[C@H]1C(=O)OC2=C13)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507500 KG Annotated Anodyne in-vitro biogenic CNCN[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@H](CC(Cc4ccncc4)=C(CCCO)[C@H]3C(=O)O2)CC2CCC(CC2)C12CCCC2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507504 KG Annotated Anodyne in-vitro biogenic N[C@@H](CCC(=O)N[C@@H](CS[C@]12C=C[C@@]3(CCCCCC14CCCC4)CC(Cc1ccncc1)=C[C@H]1C(=O)OC2=C13)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507524 KG Annotated Anodyne in-vitro biogenic N[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@H](CC(Cc4ccncc4)=C[C@H]3C(=O)O2)CC2CCC(CC2)C12CCCC2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507526 KG Annotated Anodyne in-vitro biogenic CCC1([C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](O)C(=O)O)C2=C3[C@@H](C=C(Cc4ccncc4)CC34CCCC4)C(=O)O2)CCCC1 ZINC000085507588 KG Annotated Anodyne in-vitro biogenic CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc5c(cc4OC[C@H]31)[C@H](c1cccc(O)c1)CC[C@@]1(OO5)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]1OCCN)OCO2 ZINC000085508032 KG Annotated Reactive in-vitro biogenic CCc1cc(O)cc(Cc2cc3c(cc2OO[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2OCCN)[C@H]2Oc4c(cc5c(c4CC(C)C)OCO5)[C@H]2CO3)c1 ZINC000085508050 KG Annotated Reactive in-vitro biogenic CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc(OO[C@@H]5[C@@H](O)[C@H](OCCCO)[C@@H](COC(=O)CC(=O)O)O[C@H]5OCCN)c(Cc5cccc(O)c5)cc4OC[C@H]31)OCO2 ZINC000085508067 KG Annotated Reactive in-vitro biogenic CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc(OO[C@@H]5[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]5OCCN)c5c(c4OC[C@H]31)Cc1ccc(O)cc1C=C5)OCO2 ZINC000085508080 KG Annotated Reactive in-vitro biogenic CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc(OO[C@@H]5[C@@H](O)[C@H](OCCCO)[C@@H](COC(=O)CC(=O)O)O[C@H]5OCCN)cc(Cc5ccc(O)cc5)c4OC[C@H]31)OCO2 ZINC000085508084 KG Annotated Reactive in-vitro biogenic CCCCCc1cc(OO[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2OCCN)cc2c1OC[C@@H]1c3cc4c(c(CC(C)C)c3O[C@H]21)OCO4 ZINC000085508140 KG Annotated Reactive in-vitro biogenic CCCCCc1cc(OO[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2O)cc2c1OC[C@@H]1c3cc4c(c(CC(C)C)c3O[C@H]21)OCO4 ZINC000085508332 KG Annotated Reactive in-vitro biogenic C=C1[C@@H](OC(C)=O)C[C@H](O)[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000085508805 KG Annotated Mild in-vitro biogenic CNC[C@@]12O[C@@]3(C(=O)/C=C/c4cc(O)c(O)cc4CO)CC[C@@H]1[C@](OCC(=O)/C=C/c1ccc(OCCN)c(O)c1)(C(=O)O)C[C@@H](O)[C@H]2OC[C@H](CCc1ccccc1)C3 ZINC000085509442 KG Annotated Mild in-vitro biogenic NCCOc1ccc(/C=C/C(=O)CO[C@@]2(C(=O)O)C[C@@H](O)[C@H]3OC[C@@H](CCc4ccccc4)C[C@@H](C(=O)/C=C/c4cc(O)c(O)cc4CO)O[C@@H]3C2)cc1O ZINC000085509456 KG Annotated Mild in-vitro biogenic NCCOc1ccc(/C=C/C(=O)CO[C@@]2(C(=O)O)C[C@@H](O)[C@H]3OC[C@@H](CCc4ccccc4)C[C@@]4(C(=O)/C=C/c5ccc(O)c(O)c5)O[C@@H]3[C@@H]2C[C@@H]4CO)cc1O ZINC000085509476 KG Annotated Mild in-vitro biogenic CNC[C@@]12C[C@](OCC(=O)/C=C/c3ccc(OCCN)c(O)c3)(C(=O)O)C[C@@H](O)[C@H]1OC[C@@H](CCc1ccccc1)C[C@@H](C(=O)/C=C/c1ccc(O)c(O)c1)O2 ZINC000085509480 KG Annotated Mild in-vitro biogenic CNC[C@@]12C[C@](OCC(=O)/C=C/c3ccc(O)c(O)c3)(C(=O)O)C[C@@H](O)[C@H]1OC[C@@H](CCc1ccccc1)C[C@H](C(=O)/C=C/c1cc(O)c(O)cc1CO)O2 ZINC000085509511 KG Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(O)c1)CO[C@@]1(C(=O)O)C[C@@H](O)[C@H]2OCC[C@H]3c4[cH-]cnc4C=C[C@@]3(C(=O)/C=C/c3ccc(O)c(O)c3)O[C@@H]2C1 ZINC000085509629 KG Annotated Mild in-vitro biogenic NC1=N[C@H](/C(=C\C(=O)O)[C@@H](C[C@H]2CCc3cc4ccc(CC=O)cc4cc3[C@@H]2CCC[C@@H](N)CC[C@H](C=O)CCC(O)O)Nc2[cH-]ccn2)C[C@H]([C@H](O)CCO)N1 ZINC000085509805 KG Annotated Mild in-vitro biogenic CNC[C@@](O)(CCO)[C@H]1C[C@@H](/C(=C\C(=O)O)[C@H](C[C@H]2CCc3cc4ccc(CC=O)cc4cc3[C@@H]2CCC[C@H](N)CC[C@H](C=O)CCCO)Nc2[cH-]ccn2)N=C(N)N1 ZINC000085509807 KG Annotated Mild in-vitro biogenic NC1=N[C@H](/C(=C\C(=O)O)[C@@H](C[C@H]2CCc3cc4ccc(CC=O)cc4cc3[C@@H]2CCC[C@@H](N)CC[C@H](C=O)CCC(O)O)Nc2[cH-]ccn2)C[C@H](CO)N1 ZINC000085509832 KG Annotated Mild in-vitro biogenic COc1cc2c(c(OC)c1[C@@H]1OC[C@@]3(C)[C@H](c4c(OC)cc5c(c4OC)OCO5)OC[C@@]13OC(C)=O)OCO2 ZINC000085510955 KG Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COC[C@@H]7CCC[C@@H]5[C@H]76)CO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511004 KG Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COCC[C@H]6[C@H]5C)CO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511073 KG Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@H](C)[C@@H]5CCOC[C@]5(CCO)CSSCO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511099 KG Annotated Reactive in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COC[C@@H]7CCC[C@@H]5[C@H]76)CO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511113 KG Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@H]6COC[C@H]7CCC[C@@H]5[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511162 KG Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COCC[C@H]6[C@H]5C)CO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511166 KG Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COCC[C@H]6[C@H]5C)CO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511177 KG Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@H](C)[C@H]5CCOC[C@H]5CSSCO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511214 KG Annotated Reactive in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H]4CC5(CCCC5)C[C@H]5COC[C@@H](CCO)[C@H]45)[C@H](O)[C@H]3O)c2c1O ZINC000085511309 KG Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@H]5C6=C(CC=C6[C@H]6COCC[C@H]6[C@@H]5C)CO4)[C@H](O)[C@H]3O)c2c1O ZINC000085511332 KG Annotated Anodyne in-vitro biogenic O=C(CCc1ccc(O)c2c1[C@H](C(=O)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O ZINC000085511358 KG Annotated Clean in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)[C@H]4CCOCC45CCCC5)[C@H](O)[C@H]3O)c2c1O ZINC000085511438 KG Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)[C@H]4CCOCC45CCCC5)[C@H](O)[C@H]3O)c2c1O ZINC000085511469 KG Annotated Anodyne in-vitro biogenic Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)[C@H]4CCOC[C@H]4CCO)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1 ZINC000085511498 KG Annotated Anodyne in-vitro biogenic Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)C4CCOCC4)[C@H](O)[C@H]3O)cc(C(=O)O)cc2c1O ZINC000085511515 KG Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@]5(O)CCC[C@H]5[C@H](CCC(C)C)C[C@]4(O)[C@H](O)[C@H]3O)c2c1O ZINC000085511609 KG Annotated Anodyne in-vitro biogenic CCCCC[C@@H]1C[C@]2(O)[C@H](O)[C@@H](O)[C@H](Oc3cc(C(=O)O)cc4cc(C)c(C(C)=O)c(O)c34)O[C@@H]2[C@]2(O)CCC[C@@H]12 ZINC000085511684 KG Annotated Anodyne in-vitro biogenic CCCCC[C@H]1CCCC[C@]1(O)[C@H]1O[C@@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085511714 KG Annotated Anodyne in-vitro biogenic Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H]4[C@](O)(CC[C@@H]5CCC[C@@]54O)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1 ZINC000085511772 KG Annotated Anodyne in-vitro biogenic Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@](O)(CCC(C)C)[C@H](O)[C@H]3O)cc(C(=O)O)cc2c1O ZINC000085511786 KG Annotated Anodyne in-vitro biogenic CCCCC[C@@H]1CCC[C@@]1(O)[C@H]1O[C@@H](Oc2cc(C(=O)O)cc3cc(C)c(C(C)=O)c(O)c23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085511813 KG Annotated Anodyne in-vitro biogenic CCCCC[C@@H]1CCCC[C@]1(O)[C@H]1O[C@@H](Oc2cc(C(=O)O)cc3cc(C)c(C(C)=O)c(O)c23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085511816 KG Annotated Anodyne in-vitro biogenic Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CCC(C)C)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1 ZINC000085511821 KG Annotated Anodyne in-vitro biogenic Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](C4(O)CCCCC4)[C@@H](O)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1 ZINC000085511825 KG Annotated Anodyne in-vitro biogenic CCCCCC[C@H](C)CC[C@@]1(O)[C@@H](CO)O[C@@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)[C@H](O)[C@H]1O ZINC000085511836 KG Annotated Anodyne in-vitro biogenic CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=C[CH+][O+]=C3CCCCCCC3=NC=N[CH+]3)OC(=O)[C@H]3O[C@]321 ZINC000085530263 KG Annotated Mild in-vitro biogenic CCC[C@H](CO)Cc1occc1[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@H]1[C@@]3(C)[C@H](O)C(=O)[C@@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]321 ZINC000085530378 KG Annotated Anodyne in-vitro biogenic CCC[C@H](CO)Cc1occc1[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@H]1[C@]32CC=C[C@@]3(C(=O)[C@H]2O)C(C)(C)O[C@H]2CC(=O)OC[C@@]213 ZINC000085530381 KG Annotated Anodyne in-vitro biogenic CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@@]12[C@H]4CCCC[C@H]4C#CC[C@@]4(c5ccoc5)OC(=O)[C@H]5O[C@@]51[C@@]4(C)CC[C@@H]23 ZINC000085530469 KG Annotated Mild in-vitro biogenic COC1=C(CO)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]5N4[C@H]3C[C@H]3CCC4=CC[C@H](C)C[C@H]4[C@]53O)[C@H]2[C@@H]1CO ZINC000085532154 KG Annotated Anodyne in-vitro biogenic COC1=C(CO)C(=O)O/C1=C1/OC2=CC[C@@H]3C[C@@H]4CCC5=CC[C@@H](C)C[C@@H]5[C@]4(O)[C@@H]4CCC[C@@H]([C@H]2[C@@H]1CO)N34 ZINC000085532156 KG Annotated Anodyne in-vitro biogenic COC1=C(CO)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]5N4[C@H]3CC[C@]5(O)[C@H]3C=CC[C@@H](C)C3)[C@H]2[C@@H]1CO ZINC000085532264 KG Annotated Anodyne in-vitro biogenic CC[C@H](O)[C@@H]1[C@H]2CC[C@H](c3ccccc3)[C@H]2C[C@H]2[C@@H]3C(=CCCN12)O/C(=C1/OC(=O)C(CO)=C1OC)[C@H]3CO ZINC000085532334 KG Annotated Anodyne in-vitro biogenic COc1cc2c(cc1O)CCN[C@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4 ZINC000085536982 KG Annotated Clean CC(=O)OC/C1=C\[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)/C(OC(C)=O)=C(\C)[C@@H](OC(C)=O)C[C@@H]1O)C2(C)C ZINC000085540122 KG Annotated Anodyne in-vitro biogenic CC(=O)O/C1=C(/C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)/C(CO)=C/[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@H]1OC(C)=O)C2(C)C ZINC000085540124 KG Annotated Anodyne in-vitro biogenic C=C1[C@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@@H](OC(C)=O)C[C@@]3(C(C)(C)O)[C@H](OC(C)=O)[C@H]12 ZINC000085540283 KG Annotated Mild in-vitro biogenic C=C1[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C ZINC000085540414 KG Annotated Mild in-vitro biogenic C=C1[C@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)C(=O)C[C@@]3(C(C)(C)O)[C@H](OC(C)=O)[C@H]12 ZINC000085540535 KG Annotated Mild in-vitro biogenic C=C1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000085541148 KG Annotated Mild in-vitro biogenic C=C1[C@@H](OC(=O)[C@H](O)[C@H](c2ccccc2)N(C)C)C[C@H](O)[C@]2(C)[C@@H]1C[C@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000085541389 KG Annotated Mild in-vitro biogenic C[C@@]1(C2CCCCC2)CC[C@H](O)[C@@]2(CO)[C@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085542250 KG Annotated Mild in-vitro biogenic C[C@@]1(C2CCCC2)CC[C@@H](O)[C@@]2(CO)[C@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085542276 KG Annotated Mild in-vitro biogenic C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]2([C@@H]3/C(=C(/C)C=O)[C@@H](C=C[C@H]3CCO)C[C@]2(O)CCNC)[C@@H]1O)CC/C=C(\C)[C@@H](O)NCC ZINC000085544220 KG Annotated Reactive in-vitro biogenic C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CC/C=C(\C)[C@@H](O)NCC ZINC000085544369 KG Annotated Reactive in-vitro biogenic C=C(/C=C/C=C(/COC[C@H](O)CO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CO)[C@@H]1O)CCC=C(C)C ZINC000085544387 KG Annotated Reactive in-vitro biogenic CC1=C(CCC(=O)O)C2=N/C1=C\c1[nH]c(c(C)c1CCC(=O)O)C[C@@H]1N=C(/C=c3\[nH]/c(c(CC(=O)O)c3CCC(=O)O)=C\2)C(CCC(=O)O)=C1C ZINC000085552186 KG Annotated Anodyne in-man endogenous COc1cc(OC)c2c(c1O)C(=O)c1occ(CCc3cc4cc(OC(C)=O)oc(=O)c4c(O)c3O)c1C2=O ZINC000085553612 KG Annotated Clean COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)/C=C(\C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2 ZINC000085554321 KG Annotated Anodyne CO[C@@H]1O[C@@]2(O)[C@H](OC(C)=O)CO[C@H]3O[C@H]4[C@@H](C1=CC[C@@H]1C5=C(C(C)C)CC[C@]5(C)CC[C@@]41C)[C@]32O ZINC000085554353 KG Annotated Anodyne O=c1cc(CO)oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(=O)cc(CO)oc6cc45)c(O)cc(O)c3c(O)c12 ZINC000085555248 KG Annotated Bother C/C=C/C=C/C(=O)C1=C(O)[C@@]2(C)[C@H]3C(C(=O)/C=C/C=C/C)=C(O)C(C)=C(O)[C@@]3(C)O[C@@]2(O)[C@@](C)(O)C1=O ZINC000085558252 KG Annotated Mild COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@H](C(C)C)C(=O)N[C@@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 ZINC000085558265 KG Annotated Mild in-vitro COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](N=C1NCC(=O)N2CC[C@H](C)[C@H]2C(=O)N[C@H](C(C)C)C(=O)N[C@@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 ZINC000085558270 KG Annotated Mild in-vitro COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](N=C1NCC(=O)N2CC[C@@H](C)[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N[C@@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 ZINC000085558273 KG Annotated Mild in-vitro COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](N=C1NCC(=O)N2CC[C@H](C)[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N[C@@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 ZINC000085558276 KG Annotated Mild in-vitro CO[C@H]1C[C@@H](O)[C@H](OC)c2oc3c4c5c(c(O)c3c(=O)c21)-c1c(cc2cc(C)[nH]c(=O)c2c1O)C[C@H]5OCO4 ZINC000085562648 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000085564265 KG Annotated Anodyne CC(=O)O[C@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N[C@H]12)C(C)C ZINC000085564449 KG Annotated Anodyne Nc1ncc([C@@H]2c3nc(N)[nH]c3C[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1 ZINC000085566653 KG Annotated Anodyne CCNCOc1cc(OCCNC)c2c3c1[C@@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OCCCO)c1)CO4 ZINC000085567477 KG Annotated Anodyne in-vitro biogenic CCNCOc1cc(OCCNC)c2c3c1[C@@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4 ZINC000085567492 KG Annotated Anodyne in-vitro biogenic CNCOc1cc(OC)c2c3c1[C@@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4 ZINC000085567533 KG Annotated Anodyne in-vitro biogenic COc1cc([C@@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OC)cc(O)c(c2-5)[C@@H](O)N4)cc(OCCCO)c1O ZINC000085567550 KG Annotated Clean in-vitro biogenic CNCO[C@]12Cc3c4c(c5c(c3O[C@@H]1c1ccc(O)c(c1)OCCC#C[C@@H]2NCNC[C@H](C)O)CC[C@H](CO)O5)-c1ccc(O)cc1[C@@H](Cc1ccc2c(c1)=C[CH+]N=2)C4 ZINC000085567924 KG Annotated Mild in-vitro biogenic CNCO[C@]1(CNCNC[C@H](C)O)Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2c(c1)=C[CH+]N=2)C3 ZINC000085567934 KG Annotated Mild in-vitro biogenic CNCO[C@]1(CNC)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OCCO)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2c(c1)=C[CH+]N=2)C3 ZINC000085567959 KG Annotated Mild in-vitro biogenic CNCO[C@@H]1Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OCCO)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2c(c1)=C[CH+]N=2)C3 ZINC000085567988 KG Annotated Mild in-vitro biogenic CNCO[C@]1(CNC)Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OCCO)c1)CC[C@@H](CO)O4)-c1ccc(O)cc1[C@H](Cc1ccc2c(c1)=C[CH+]N=2)C3 ZINC000085567994 KG Annotated Mild in-vitro biogenic CNCO[C@@H]1Cc2c(cc(OC(CO)CO)c3c2C[C@H](Cc2ccc4c(c2)=C[CH+]N=4)c2cc(O)ccc2-3)O[C@@H]1c1cc(CCCO)c(O)c(OC)c1 ZINC000085568010 KG Annotated Mild in-vitro biogenic OCCCc1cc([C@H]2Oc3c(c4c(c5c3CC[C@H](CO)O5)-c3ccc(O)cc3[C@@H](Cc3ccc5c(c3)=C[CH+]N=5)C4)C[C@H]2O)cc(OCCO)c1O ZINC000085568024 KG Annotated Mild in-vitro biogenic CNCO[C@@H]1Cc2c(cc(OC(CO)CO)c3c2C[C@@H](Cc2ccc4c(c2)=C[CH+]N=4)c2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1 ZINC000085568051 KG Annotated Mild in-vitro biogenic OCCOc1cc([C@H]2Oc3c(c4c(c5c3CC[C@H](CO)O5)-c3ccc(O)cc3[C@@H](Cc3ccc5c(c3)=C[CH+]N=5)C4)C[C@H]2O)ccc1O ZINC000085568065 KG Annotated Mild in-vitro biogenic CNCO[C@]1(CNC)Cc2c(cc(OCCO)c3c2C[C@H](Cc2ccc4c(c2)=C[CH+]N=4)c2cc(O)ccc2-3)O[C@@H]1c1ccc(O)c(OC)c1 ZINC000085568075 KG Annotated Mild in-vitro biogenic COc1cc([C@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@H]2O)C[C@@H](Cc2ccc3c(c2)=C[CH+]N=3)c2cc(O)ccc2-4)ccc1O ZINC000085568093 KG Annotated Mild in-vitro biogenic COc1cc([C@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)[C@@H](CC[n+]2cc[nH]c2)Cc2cc(O)ccc2-4)cc(CCCO)c1O ZINC000085568112 KG Annotated Anodyne in-vitro biogenic COc1cc([C@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)CCc2cc(O)ccc2-4)cc(CCCO)c1O ZINC000085568190 KG Annotated Anodyne in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3cc4c(nccc14)NC[C@H](O)CC1=C4C=C[C@@]5(O3)O[C@@]4([C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@]3(CCC4(CCCC4)C3)C1)C2=O ZINC000085568684 KG Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3c4c5c(nccc15)NC[C@H](O)C1(CCCC1)C1=C[C@@]5(O[C@@](CC4)(O3)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)N(C[C@@H](C)C3CCCCC3)N1)C2=O ZINC000085568718 KG Annotated Clean in-vitro biogenic C[C@H](O)CNc1cc(CO)cc([C@H]2C#C[C@H]3CC(=O)Oc4cc(O)c(cc43)C[C@H]([C@@](C)(O)C3CCC(=O)CC3)OC(=O)/C(=C\CO)C2)c1 ZINC000085571669 KG Annotated Mild in-vitro biogenic O=C(O)CCc1c(CC(=O)O)c2cc3nc(cc4nc(cc5nc(cc1n2)c(CCC(=O)O)c5CC(=O)O)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O ZINC000085589465 KG Annotated Bother in-vitro O=C(O)CCc1c(CC(=O)O)c2cc3nc(cc4nc(cc5nc(cc1n2)c(CC(=O)O)c5CCC(=O)O)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O ZINC000085589979 KG Annotated Bother in-vitro C=CCc1ccc(O[C@H]2O[C@@H]3[C@H](CCCO)OC#CC[C@H](O)[C@@H](CC[C@]4(O)CC[C@H](Cc5ccc(C(=O)O)cc5)C4)C[C@@]2(O)[C@@H](O)[C@@H]3O)cc1 ZINC000085592203 KG Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@@H]3[C@H](CCCO)OC#CC[C@@H](O)[C@H]4C[C@@]2(OC=C[C@H]4CC2(O)CCCCC2)[C@@H](O)[C@@H]3O)cc1 ZINC000085592208 KG Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@@H]3[C@H](CCCO)OC#CC[C@H](O)[C@@H]4C[C@@]2(OC(Cc2ccccc2)=C[C@H]4CCO)[C@@H](O)[C@@H]3O)cc1 ZINC000085592213 KG Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]3[C@@H](O)[C@H](O)[C@]24C[C@@H]([C@@H](O)CC#CO[C@@H]3CCCO)[C@H](CCO)C=C(CCCCC)O4)cc1 ZINC000085592216 KG Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]3[C@@H](O)[C@H](O)[C@]2(O)C[C@H](CC[C@]2(O)CCC[C@H]2CC(C)C)[C@@H](O)CC#CO[C@@H]3CCCO)cc1 ZINC000085592218 KG Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]([C@H](O)CCCO)[C@@H](O)[C@H](O)[C@H]2OC[C@@H](CCC)Cc2ccccc2)cc1 ZINC000085592255 KG Annotated Mild in-vitro biogenic O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@@H](CCCO)SSCNc1cc(ccn1)C[C@@H]1C=C[C@]2(CO)O[C@@H](O3)[C@H](O)[C@@]1(O)[C@@H]2O ZINC000085592385 KG Annotated Reactive in-vitro biogenic O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc(ccn1)CC[C@@]1(O)[C@@H](O)[C@H](O3)O[C@H](CO)[C@H]1O ZINC000085592389 KG Annotated Reactive in-vitro biogenic Nc1cc2c(cn1)CC[C@H]1CCC[C@@]21C[C@@]1(O)[C@@H](O)[C@H](Oc2cccc3c2C(=O)[C@@H]2C(O)=CC(Cc4cccc(CO)c4)=C[C@@H]2C3=O)O[C@H](CO)[C@H]1O ZINC000085592390 KG Annotated Clean in-vitro biogenic O=C1c2cccc3c2C(=O)[C@]2(CSSCNc4cc(ccn4)C[C@H]4C=C[C@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12 ZINC000085592392 KG Annotated Reactive in-vitro biogenic O=C1c2cccc3c2C(=O)[C@]2(CSS[C@@H]4CCc5c(ccnc5N4)CC[C@@]4(O)[C@@H](O)[C@H](O3)O[C@H](CO)[C@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12 ZINC000085592393 KG Annotated Reactive in-vitro biogenic O=C1c2cccc3c2C(=O)[C@]2(CSSCNc4cc(ccn4)CC[C@@]4(O)[C@@H](O)[C@H](O3)O[C@H](CO)[C@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12 ZINC000085592394 KG Annotated Reactive in-vitro biogenic Nc1cc(C2([C@@H]3CC[C@]4(CO)O[C@@H](Oc5cccc6c5C(=O)[C@@H]5C(O)=CC(Cc7cccc(CO)c7)=C[C@@H]5C6=O)[C@H](O)[C@@]3(O)[C@@H]4O)CCCC2)ccn1 ZINC000085592396 KG Annotated Clean in-vitro biogenic Nc1cc(C2([C@@H]3C=C[C@]4(CO)O[C@@H](Oc5cccc6c5C(=O)[C@@H]5C(O)=CC(Cc7cccc(CO)c7)=C[C@@H]5C6=O)[C@H](O)[C@@]3(O)[C@@H]4O)CCCC2)ccn1 ZINC000085592398 KG Annotated Clean in-vitro biogenic CC1=C[C@@H]2C(=O)c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@](O)(C[C@]5(c6ccnc(N)c6)CCC6(CCCC6)C5)[C@H]4O)c3C(=O)[C@@H]2C(O)=C1 ZINC000085592419 KG Annotated Clean in-vitro biogenic CNCC1=CC2=C(COC[C@H]3O[C@H](Oc4cc(OC)cc5cc(C6CCCC6)c(C(=O)CN6Cc7ccccc7C6=O)c(O)c45)[C@@](O)(CO)[C@@H](O)[C@@H]3O)C=N[C+]2C=C1 ZINC000085592458 KG Annotated Mild in-vitro biogenic COc1cc2c3c(O)c(c4c(c3c1)C=C[C@H]1CCC[C@@H]41)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O2)[C@@H]1O ZINC000085592468 KG Annotated Mild in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@H]1[C@H](O)[C@@H](COCC3=C4C=CC=C[C+]4N=C3)O[C@H](O2)[C@@H]1O ZINC000085592476 KG Annotated Mild in-vitro biogenic COc1cc(O[C@H]2O[C@H](COCC3=C4C=CC=C[C+]4N=C3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)CCC(=O)[c-]3ccnc3)c(C)cc2c1 ZINC000085592488 KG Annotated Mild in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CCSS[C@H](Cc1ccccc1)[C@@H]1[C@H](CC=O)[C@@H](N)C=C[C@@]1(O)[C@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085592524 KG Annotated Reactive in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CCSSC[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085592537 KG Annotated Reactive in-vitro biogenic CCCC(=O)c1c(C)cc2cc(OC)cc(O[C@H]3O[C@H]([C@H](O)CCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)c2c1O ZINC000085592548 KG Annotated Anodyne in-vitro biogenic COc1cc(O[C@H]2O[C@H]([C@H](O)CCc3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)C3CCCC3)c(C)cc2c1 ZINC000085592549 KG Annotated Anodyne in-vitro biogenic CNCNc1cc(CC/C(C)=C(\CO)C[C@@]23O[C@]2(C(=O)OC[C@H](O)CCc2ccccc2)C(=O)c2ccccc2C3=O)ccn1 ZINC000085592634 KG Annotated Clean in-vitro biogenic C/C(CCc1ccnc(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OC[C@H](O)CCc1ccccc1)C(=O)c1ccccc1C2=O ZINC000085592644 KG Annotated Clean in-vitro biogenic CCCC[C@H](CNC)COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592653 KG Annotated Clean in-vitro biogenic CCCC[C@H](CNC)COC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@@H](NC(=N)NC)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592654 KG Annotated Clean in-vitro biogenic C/C(CC1(c2ccnc(N)c2)CCCCC1)=C(/CO)C[C@@]12O[C@]1(C(=O)OCCO)C(=O)c1ccccc1C2=O ZINC000085592670 KG Annotated Clean in-vitro biogenic CNC(=N)N[C@@H](C/C(C)=C/C[C@@]12O[C@]1(C(=O)OC)C(=O)c1c(CC(C)C)cccc1C2=O)c1ccnc(N)c1 ZINC000085592691 KG Annotated Clean in-vitro biogenic CNC(=N)N[C@@H](C/C(C)=C/C[C@@]12O[C@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O)c1ccnc(N)c1 ZINC000085592717 KG Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(C4(O)CCCC4)c3C=O)c(O)c1C2=O ZINC000085593219 KG Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O ZINC000085593283 KG Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C4CCCC4)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O ZINC000085593296 KG Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O ZINC000085593329 KG Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCNCC3)c(O)c1C2=O ZINC000085593334 KG Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O ZINC000085593337 KG Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O ZINC000085593342 KG Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O ZINC000085593348 KG Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1/C=C/c1cccc(CCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O ZINC000085593364 KG Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1/C=C/c1cccc(CCCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c(O)c1C2=O ZINC000085593380 KG Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O ZINC000085593394 KG Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c1C2=O ZINC000085593435 KG Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c1C2=O ZINC000085593438 KG Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1)C(=O)c1c(c(O)c(C)c3c1[C@H](C1=C[CH+]N=C1)CSSCO[C@H]1[C@@H](O3)O[C@@H](C)[C@@H](O)[C@H]1O)C2=O ZINC000085593457 KG Annotated Reactive in-vitro biogenic CC(=O)Oc1ccc2c(c1)C(=O)c1c(CC3=C[CH+]N=C3)c(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCCC3)c(O)c1C2=O ZINC000085593462 KG Annotated Mild in-vitro biogenic CC(=O)Oc1ccc2c(c1)C(=O)c1c(CC3=C[CH+]N=C3)c(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(CCCc3ccccc3)c(O)c1C2=O ZINC000085593484 KG Annotated Mild in-vitro biogenic O=c1cc([C@H](O)c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)C[C@@H](O)[C@](CO)(CC1=Cc2ccccc2CC1)O3 ZINC000085593518 KG Annotated Anodyne in-vitro biogenic O=c1cc([C@H](O)c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)C[C@@H](O)[C@](CO)(Cc1ccc2ccccc2c1)O3 ZINC000085593520 KG Annotated Anodyne in-vitro biogenic O=c1cc([C@H](O)c2cc(O)cc(O)c2)oc2cc3c(c(O)c12)C[C@@H](O)[C@](CO)(C/C=C/c1ccccc1)O3 ZINC000085593535 KG Annotated Anodyne in-vitro biogenic C[C@@]1(CCc2ccc(N)cc2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@H]1O ZINC000085593548 KG Annotated Clean in-vitro biogenic C[C@@]1(CCc2cccc(O)c2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@H]1O ZINC000085593567 KG Annotated Anodyne in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@](C)(CC[C@@H]2CNC(=O)C2)O3)C=C2N=CC=C21 ZINC000085593602 KG Annotated Reactive in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@](C)(CC[C@H]2CNC(=O)C24CCCC4)O3)C=C2N=CC=C21 ZINC000085593638 KG Annotated Reactive in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)(C)O3)C=C2N=CC=C21 ZINC000085593660 KG Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@](C)(C1CCCC1)[C@H](OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593677 KG Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@](C)(C1CCCCC1)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593739 KG Annotated Reactive in-vitro biogenic CNCC[C@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc(=O)c4c3O)OC2(C)C)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1 ZINC000085593996 KG Annotated Anodyne in-vitro biogenic CNCC[C@@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc(=O)c4c3O)OC2(C)C)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1 ZINC000085593999 KG Annotated Anodyne in-vitro biogenic CNC[C@@H]1CC[C@]2(O[C@@H]2Cc2cccc(C(N)N)c2)C(=O)O[C@@H]2[C@H](C1)c1c(cc3oc(C)cc(=O)c3c1O)OC2(C)C ZINC000085594001 KG Annotated Anodyne in-vitro biogenic CNC[C@@H]1CC[C@@]2(O[C@@H]2Cc2cccc(C(N)N)c2)C(=O)O[C@@H]2[C@H](C1)c1c(cc3oc(C)cc(=O)c3c1O)OC2(C)C ZINC000085594003 KG Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCC[C@H]31)O[C@@H]2Cc1cccc(C(N)N)c1 ZINC000085594068 KG Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCC[C@H]31)O[C@@H]2Cc1cccc(C(N)N)c1 ZINC000085594070 KG Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCCO)O[C@@H]1CCc1ccnc(N)c1)C3 ZINC000085594118 KG Annotated Anodyne in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCCO)O[C@@H]1CCc1ccnc(N)c1)C3 ZINC000085594121 KG Annotated Anodyne in-vitro biogenic CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000085594234 KG Annotated Mild C[C@@]1(O)CCC[C@@H]2c3c(c4c5oc(c(Cc6ccc(NO)cc6)c(=O)c5c3OC3CCCC3)[C@@H](O)C[C@](CO)(N=C(N)N)CSS[C@H]4C(O)O)O[C@@H]21 ZINC000085594325 KG Annotated Reactive in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(c3c4oc(c(Cc5ccc(NO)cc5)c(=O)c4c2OC2CCCC2)[C@@H](O)C[C@@](CO)(N=C(N)N)CSS[C@H]3CO)O1 ZINC000085594355 KG Annotated Reactive in-vitro biogenic C[C@@]1(O)CCC[C@@H]2c3c(c4c5oc(cc(=O)c5c3OC3CCCC3)[C@H](O)C[C@](CO)(N=C(N)N)CSSC4)O[C@@H]21 ZINC000085594364 KG Annotated Reactive in-vitro biogenic C[C@@]1(O)CCC[C@@H]2c3c(c4c5oc(c(CCO)c(=O)c5c3OC3CCCC3)[C@H](O)C[C@@H](N=C(N)N)CSSC4)O[C@@H]21 ZINC000085594368 KG Annotated Reactive in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(c3c4oc(c(CCCO)c(=O)c4c2OC2CCCC2)[C@H](O)C[C@@H](N=C(N)N)CSSC3)O1 ZINC000085594393 KG Annotated Reactive in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(c3c4oc(cc(=O)c4c2OC2CCCC2)[C@H](O)C[C@@H](N=C(N)N)CSSC3)O1 ZINC000085594403 KG Annotated Reactive in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(cc3oc([C@H](O)CCN=C(N)N)c(Cc4ccc(NO)cc4)c(=O)c3c2OC2CCCC2)O1 ZINC000085594416 KG Annotated Mild in-vitro biogenic CC(C)CCc1c([C@H](O)CCN=C(N)N)oc2cc3c(c(OC4CCCC4)c2c1=O)C[C@@H](C(C)(C)O)O3 ZINC000085594465 KG Annotated Mild in-vitro biogenic Cc1cc(O)c2c(c1)[C@@](O)(c1ccc3c(c1O)C(=O)c1c(O)cc(C)c(O)c1C3=O)c1cccc(O)c1C2=O ZINC000085594516 KG Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)[C@](O)(c1ccc3c(c1O)C(=O)c1c(O)cc(C)c(O)c1C3=O)c1cccc(O)c1C2=O ZINC000085594517 KG Annotated Clean C/C=C(\CCO)C(=O)O[C@]1(C)[C@@H](CO)C=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)Cc5cnc(N)cc5[C@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]43 ZINC000085594522 KG Annotated Reactive in-vitro biogenic C/C=C(\CCO)C(=O)O[C@]1(C)CC=C[C@@H](c2cc(N)ncc2CC(=O)N2CC(CNC)C2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 ZINC000085594617 KG Annotated Anodyne in-vitro biogenic C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2cc(N)ncc2CC(=O)N2CC(CNC)C2)Cc2cc3cc(C[C@H](CO)CCCO)c(=O)oc3cc2O1 ZINC000085594618 KG Annotated Anodyne in-vitro biogenic C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2cc(N)ncc2CC(=O)N2CC(CNC)C2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1 ZINC000085594628 KG Annotated Anodyne in-vitro biogenic C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2cc(N)ncc2CC(=O)N2CC(CNC)C2)Cc2cc3ccc(=O)oc3cc2O1 ZINC000085594639 KG Annotated Anodyne in-vitro biogenic C/C=C(\CCO)C(=O)OC(C)(C)[C@]1(Cc2cc(N)ncc2CC(=O)N2CCC2)Cc2cc3ccc(=O)oc3cc2O1 ZINC000085594658 KG Annotated Anodyne in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\CCC(=O)[C@@H](C3)c3cc4c(cc3CC[C@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)CC=C[C@@H]2CN(CCCOC)CC[C@H]21)C5)=N[CH+]C=4 ZINC000085594702 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\CCC(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@](C)(O)C1CCN(CCCOC)CC1)C5)=N[CH+]C=4 ZINC000085594707 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\C[C@@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@](C)(O)C1CCCCC1)C5)=N[CH+]C=4 ZINC000085594737 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@@H](C(C)(C)O)O3)O1 ZINC000085594775 KG Annotated Reactive in-vitro biogenic CCOC(=O)C1=C2C=C[C@H]3C(=C2c2c(OC)c4c(c(CO)c2O1)O[C@H](C(C)(C)O)C4)CCC(=O)[C@H]3c1ccc2c(c1)=C[CH+]N=2 ZINC000085594891 KG Annotated Mild in-vitro biogenic CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)/C=C/[C@@H]1C ZINC000085595052 KG Annotated Anodyne C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)[C@H](CO)Cc1ccc(N)nc1 ZINC000085595197 KG Annotated Anodyne in-vitro biogenic C/C=C(/CCNC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)[C@H](CO)Cc1ccc(N)nc1 ZINC000085595209 KG Annotated Anodyne in-vitro biogenic C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595239 KG Annotated Anodyne in-vitro biogenic C/C=C(/CCNC)C(=O)O[C@@H]1Cc2c(c(Cc3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595247 KG Annotated Anodyne in-vitro biogenic C/C=C(/C)C(=O)O[C@@H]1Cc2c(c(CCCO)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595282 KG Annotated Anodyne in-vitro biogenic C/C=C(/C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2ccnc(N)c2CCC[C@]1(C)O3 ZINC000085595296 KG Annotated Anodyne in-vitro biogenic C/C=C(/C)C(=O)O[C@@H]1Cc2c(c([C@H](CCO)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C ZINC000085595297 KG Annotated Anodyne in-vitro biogenic C/C=C(/C)C(=O)O[C@@H]1Cc2c(c([C@H](CCCO)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C ZINC000085595299 KG Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\C[C@H]2c3cc(CCO)cc4c3C(=C[C@H]2CO)[C@@H](CC(C)C)CC4)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)ccc1O ZINC000085595328 KG Annotated Anodyne in-vitro biogenic CCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@](O)(C=C[C@@H]2NC[C@H](C)O)[C@@H]1OC(=O)/C(=C/c1ccc(O)c(OC)c1)C[C@@H]1c2cc(CCO)ccc2CC[C@@H]1CO ZINC000085595343 KG Annotated Anodyne in-vitro biogenic COC1=C(C2=C(OC)C(=O)c3cc4cc(C)oc(=O)c4c(O)c3C2=O)C(=O)c2c(cc3cc(C)oc(=O)c3c2O)C1=O ZINC000085595398 KG Annotated Mild COc1cc2c(cc1O)[C@H](CCO)SSC[C@H](O)[C@@H](Cc1cc(OC)c(O)c(OC)c1)[C@H](O)C[C@@H](OCO)CC2 ZINC000085595645 KG Annotated Reactive in-vitro biogenic COc1cc2c(cc1O)CSSC[C@H](O)[C@H](Cc1cc(OC)c(O)c(OC)c1)[C@H](O)C[C@@H](OCO)CC2 ZINC000085595653 KG Annotated Reactive in-vitro biogenic COc1cc(C[C@H](CO)[C@H](O)C[C@H](CCc2ccc(O)c(OC3CCCCC3)c2)OCO)cc(OCO)c1O ZINC000085595672 KG Annotated Anodyne in-vitro biogenic CNCC1CCC(Oc2cc(CC[C@@H](C[C@@H](O)[C@H](CO)Cc3cc(OC)c(O)c(OC)c3)OCO)ccc2O)CC1 ZINC000085595675 KG Annotated Anodyne in-vitro biogenic COc1cc(C[C@H](CO)[C@H](O)C[C@H](CCc2ccc(O)c(OC3CCCC3)c2)OCO)cc(OC)c1O ZINC000085595685 KG Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H](O)C[C@H](CCc2ccc(O)c(OC3CCCC3)c2)OCO)cc(OCO)c1O ZINC000085595704 KG Annotated Anodyne in-vitro biogenic COc1cc([C@H](CCCO)CC(=O)C[C@@H](CCc2ccc(O)c(OCCO)c2)OC(C)=O)ccc1O ZINC000085595838 KG Annotated Anodyne in-vitro biogenic COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@@H]2N[C@@H](C)CC[C@@]2(CC(=O)O)Cc2ccnc(N)c2)c1O ZINC000085596546 KG Annotated Anodyne in-vitro biogenic COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC[C@H]2N[C@@H](C)CC[C@]2(CC(=O)O)Cc2ccnc(N)c2)c1O ZINC000085596552 KG Annotated Anodyne in-vitro biogenic CCN[C@H](COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@@H]1[C@@H](C(=O)O)C=C[C@H]1c1ccnc(N)c1 ZINC000085596561 KG Annotated Anodyne in-vitro biogenic CCN[C@H](COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@@H]1[C@@H](C(=O)O)C=C[C@H]1c1ccnc(N)c1 ZINC000085596566 KG Annotated Anodyne in-vitro biogenic CCN[C@H](COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O)[C@H](CC(=O)O)Cc1ccnc(N)c1 ZINC000085596598 KG Annotated Anodyne in-vitro biogenic CCN[C@H](COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O)[C@H](CC(=O)O)Cc1ccnc(N)c1 ZINC000085596602 KG Annotated Anodyne in-vitro biogenic CCN[C@H](CCc1ccnc(N)c1)COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O ZINC000085596608 KG Annotated Anodyne in-vitro biogenic CCN[C@H](CCc1ccnc(N)c1)COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O ZINC000085596611 KG Annotated Anodyne in-vitro biogenic CCN[C@H](CCC(=O)O)COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O ZINC000085596616 KG Annotated Anodyne in-vitro biogenic CNC[C@H](O)CC[C@H](CC[C@H](C)O)[C@H](C[C@@H](OC(=O)[C@@]12CCCC[C@@H]1CCC(=O)N2)C1(Cc2ccc(O)c3c2C[C@H](CCO)CO3)CCNCC1)OC(C)=O ZINC000085596711 KG Annotated Anodyne in-vitro biogenic CNC[C@H](NC)C(=O)O[C@H](C[C@@H](CCC1([C@H](C)O)CCCC1)OC(C)=O)C1(Cc2ccc(O)c(OC)c2)CCNCC1 ZINC000085596776 KG Annotated Anodyne in-vitro biogenic CCCCC[C@H](C[C@@H](OC(=O)[C@H](CNC)NC)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1)OC(C)=O ZINC000085596787 KG Annotated Anodyne in-vitro biogenic CNCC(=O)O[C@@H](C1(Cc2ccc(O)c(OC)c2)CCNCC1)C1([C@@H](CCC[C@H](C)O)OC(C)=O)CCCC1 ZINC000085596792 KG Annotated Anodyne in-vitro biogenic CCCC[C@H](CCCO)[C@H](C[C@@H](OC(=O)CNC)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O ZINC000085596812 KG Annotated Anodyne in-vitro biogenic COc1cc(CC2([C@@H](C[C@H](OC(C)=O)[C@H](CCCO)CC[C@H](C)O)OC(C)=O)CCNCC2)ccc1O ZINC000085596814 KG Annotated Anodyne in-vitro biogenic COc1cc2oc3c(c(=O)c2cc1OC)C(=O)c1c(ccc2cc4c(c(O)c12)C(=O)N1[C@@](C)(COC(C)=O)C(=O)O[C@]1(C)C4)C3=O ZINC000085597684 KG Annotated Clean C/C=C(/C)C(=O)O[C@H]1[C@H](O)C[C@H](c2ccc3c(c2O)C(=O)C2=C(O)[C@]4(OC)C(=O)C(C(N)=O)=C(O)[C@H](OC(=O)c5ccccc5O)[C@@H]4C[C@@H]2[C@@]3(C)OC)O[C@@H]1C ZINC000085601245 KG Annotated Mild CCCCc1[o+]c(CCc2ccc(O)c(OC[C@H](O)[C+]3C=C([C@H](C)[C@H](CNC)NC[C@H](C)O)C=N3)c2)c[c-]1CO ZINC000085624278 KG Annotated Mild in-vitro biogenic CCCCc1[o+]c(CCc2ccc(O)c(OC[C@H](O)[C+]3C=C([C@H](C)CNC[C@H](C)O)C=N3)c2)c[c-]1CO ZINC000085624293 KG Annotated Mild in-vitro biogenic COc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OC)c2)[C@@]2(c3ccnc(N)c3)CC[C@@H](O)C2)ccc1O ZINC000085625768 KG Annotated Clean in-vitro biogenic COc1cc(CC[C@@H](O)[C@@H](Cc2cccc(O)c2CO)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O ZINC000085625813 KG Annotated Clean in-vitro biogenic COc1cc(CCC(=O)[C@H](Cc2ccnc(N)c2)[C@H](O)CCc2ccc(O)c3c2CCCO3)cc(O)c1O ZINC000085625867 KG Annotated Clean in-vitro biogenic COc1cc([C@H]2CC(=O)C[C@H](O)[C@@H](Cc3ccc(O)c(O)c3)[C@H](CO)C#C[C@@H]2Cc2ccccc2)c(CO)cc1O ZINC000085626054 KG Annotated Mild in-vitro biogenic CC(C)[C@@H]1CSSC[C@@H]2[C@@H](C#CCCNCOc3c4cc(c5c3O[C@@H](O)[C@@H]2C5)CC[C@@H](O)CC(=O)CCc2ccc(O)c(OCO)c2C#CC4)/N=C(\N)N1 ZINC000085626314 KG Annotated Reactive in-vitro biogenic CNCOc1c2cc(c3c1O[C@H](O)[C@@H]([C@H]1CSSC[C@@H](C(C)C)NC4=N[C@H]1CCN4)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OCO)c1C#CC2 ZINC000085626332 KG Annotated Reactive in-vitro biogenic CC(C)[C@@H]1CSSC[C@H]([C@@H]2Cc3c4cc(c(O)c3O[C@H]2O)CC#Cc2c(ccc(O)c2OCO)CCC(=O)C[C@H](O)CC4)C/N=C(\N)N1 ZINC000085626384 KG Annotated Reactive in-vitro biogenic CC(C)[C@H]1CSSC[C@H]([C@H]2Cc3c4cc(c(O)c3O[C@@H]2O)CC#Cc2c(ccc(O)c2OCO)CCC(=O)C[C@H](O)CC4)[C@H]2CCNC(=N2)N1 ZINC000085626386 KG Annotated Reactive in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)O[C@@H](O)[C@@H](C[C@H]1CCNC(NCC(C)C)=N1)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626466 KG Annotated Mild in-vitro biogenic CNCOc1c2cc3c4c1OC[C@@H](C4)[C@@H](C/N=C(\N)NCC(C)C)CC#C[C@@H](C3)[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626476 KG Annotated Mild in-vitro biogenic CNCOc1c2cc(c3c1OC[C@H](CC/N=C(\N)NCC(C)C)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626501 KG Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OC[C@@H](C4)[C@@H](C/N=C(\N)NCC(C)C)CC#C[C@@H](C3)[C@@H](O)CC(=O)CC2 ZINC000085626516 KG Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H](CC/N=C(\N)NCC(C)C)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626552 KG Annotated Mild in-vitro biogenic CNCOc1c2cc3c4c1OC[C@H](CCN=C(N)N)[C@H]4CCC[C@H]3C[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626565 KG Annotated Mild in-vitro biogenic CNCOc1c2cc(c3c1OC[C@H]([C@H](CN=C(N)N)Cc1ccccc1)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626569 KG Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1OCNC1CCCC1)OC[C@H](CCN=C(N)N)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626578 KG Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OC[C@H](CCN=C(N)N)[C@H]4CCC[C@H]3C[C@@H](O)CC(=O)CC2 ZINC000085626586 KG Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H](C1(CN=C(N)N)CCCC1)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626599 KG Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(cc(OCO)c1OCNC1CCCC1)CC[C@@H](O)CC(=O)CC2 ZINC000085626648 KG Annotated Mild in-vitro biogenic CNC(=N)N[C@@](CCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1)(CC[n+]1cc[nH]c1)Cc1ccc(O)cc1 ZINC000085627035 KG Annotated Anodyne in-vitro biogenic CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@@](CCN=C(N)N)(Cc3ccnc(N)c3)CC2=O)c(O)c(OC)c1)OC(C)=O ZINC000085627491 KG Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@]2([C@H](C)O)C#C[C@H]3CCC[C@@]4(CNCCc5cccc(c5)CCNC(=N)NC2)C[C@H](CCN4)Oc2cc(c(CO)cc2O)C[C@H]31 ZINC000085627764 KG Annotated Mild in-vitro biogenic CNC(=N)NC[C@@]1([C@H](C)O)C#C[C@H]2CCC[C@]3(CNC4CCCCC4)C[C@H](CCN3)Oc3cc(c(CO)cc3O)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085627859 KG Annotated Mild in-vitro biogenic CNC(=N)N[C@H]1C=CCC[C@]12C#C[C@H]1CCC[C@@H]3C[C@H](CCN3)Oc3cc(c(CO)cc3O)C[C@@H]1[C@@H](OC(C)=O)C[C@@H](O)CC2 ZINC000085627913 KG Annotated Mild in-vitro biogenic CNC(=N)N[C@@H]1CCCC[C@]12C#C[C@H]1CCC[C@@H]3C[C@@H](CCN3)Oc3cc(c(CO)cc3O)C[C@@H]1[C@@H](OC(C)=O)C[C@@H](O)CC2 ZINC000085627914 KG Annotated Mild in-vitro biogenic CNC(=N)NC[C@]12C#C[C@@H]3CCC[C@@H]4C[C@@H](CCN4)Oc4cc(c(CO)cc4O)C[C@H]3[C@@H](OC(C)=O)C[C@@H](O)[C@H](CC[C@@H]1C)C2 ZINC000085627918 KG Annotated Mild in-vitro biogenic CC[C@@]1(CNC(=N)NC)C#C[C@H]2CCC[C@]3(CNC)C[C@H](CCN3)Oc3cc(ccc3O)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085627963 KG Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@@]2(C#CC[C@@H]1Cc1ccc(O)c(OC3CCNCC3)c1)CNC(=N)NCN1C[C@H]3C[C@@H](C1)CN(C3)CC21CCCC1 ZINC000085628028 KG Annotated Mild in-vitro biogenic CNC(=N)NC[C@@]1(C2(C)CCCC2)C#CC[C@H](Cc2cc(OC3CCNCC3)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628035 KG Annotated Mild in-vitro biogenic CC[C@@]1(CNC(=N)NC)C#C[C@H]2CCC[C@H]3C[C@@H](CCN3)Oc3cc(ccc3O)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628050 KG Annotated Mild in-vitro biogenic CNC(=N)N[C@@H]1C=CCC[C@@]12C#CC[C@@H](Cc1ccc(O)c(OC3CCNCC3)c1)[C@@H](OC(C)=O)C[C@@H](O)CC2 ZINC000085628076 KG Annotated Mild in-vitro biogenic CNC(=N)N[C@@H]1CCCC[C@]12C#CC[C@@H](Cc1ccc(O)c(OC3CCNCC3)c1)[C@@H](OC(C)=O)C[C@@H](O)CC2 ZINC000085628081 KG Annotated Mild in-vitro biogenic CNC(=N)NC[C@H]1C[C@H]2C[C@H](C=C[C@@]2(O)C[C@@H](CCc2ccc(O)c(OC3CCNCC3)c2)OC(C)=O)[C@@H]1C ZINC000085628144 KG Annotated Anodyne in-vitro biogenic CNC(=N)N[C@H]1CCC[C@H]2CC[C@@H]([C@H](O)C[C@@H](CCc3ccc(O)c(OC4CCNCC4)c3)OC(C)=O)C[C@@H]21 ZINC000085628168 KG Annotated Anodyne in-vitro biogenic CC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@@H](O)CC[C@H]1CNC(=N)NCN2C[C@H]3C[C@@H](C2)CN(C3)CC12CCCC2 ZINC000085628180 KG Annotated Anodyne in-vitro biogenic CNC(=N)N[C@H]1CCCC[C@@H]1CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O ZINC000085628240 KG Annotated Anodyne in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc2c(c1)O[C@H]1[C@H](C#C[C@H](O)c3ccc4c(c3CC3=CN=C5C=[N+]1C=C35)CCN[C@H]4N)CC#CO2 ZINC000085628727 KG Annotated Mild in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc2c(c1)O[C@H]1[C@H](C#C[C@@H](O)c3ccc(C(N)N)cc3CC3=CN=C4C=[N+]1C=C34)CC#CO2 ZINC000085628744 KG Annotated Mild in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(O[C@@H]2CC#C[C@H](O)c3ccc4c(c3CC3=CN=C5C=[N+]2C=C35)CCN[C@H]4N)c1 ZINC000085628770 KG Annotated Mild in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(Cc4cccc5c4CCN[C@@H]5N)C3=C2)c1 ZINC000085628951 KG Annotated Anodyne in-vitro biogenic CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=NC=C(Cc4cccc(C(N)N)c4)C3=C2)c1 ZINC000085628984 KG Annotated Anodyne in-vitro biogenic CC[C@H](CO)CC[C@@H](C[C@@H](CCc1cc(OCCO)c(O)cc1-c1ccnc(N)c1)OC(C)=O)OC(C)=O ZINC000085629417 KG Annotated Anodyne in-vitro biogenic COc1cc2c(cc1O)[C@@H](C[C@H](O)CO)C#C[C@@]1(CC[C@H](CC[C@@H]3CN[C@@H]4CC(=O)CC[C@@H]4C3)C[C@H]1O)C(=O)CC2 ZINC000085631161 KG Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@@H](C[C@H](O)[C@H](C)O)C#C[C@@]1(CC[C@H](CC[C@@H]3CN[C@@H]4CC(=O)CC[C@@H]4C3)C[C@H]1O)C(=O)CC2 ZINC000085631197 KG Annotated Mild in-vitro biogenic COc1cc2c3c(c1O)CC[C@H](CO)[C@H]3C#C[C@H]([C@H](O)CCCC[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631220 KG Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@H](CCO)C#C[C@H]([C@H](O)CCC[C@H](CCCO)[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631235 KG Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@H](CCCO)C#C[C@H]([C@H](O)CCC[C@H](CCO)[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631240 KG Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@H](CCO)C#C[C@H]([C@H](O)CCCC[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631257 KG Annotated Mild in-vitro biogenic COc1cc2c(cc1O)[C@H](C[C@H](O)[C@H](C)O)C#C[C@H]([C@H](O)CCCC[C@@H]1CN[C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631267 KG Annotated Mild in-vitro biogenic CCC[C@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2c[cH-]cn2)c1 ZINC000085631449 KG Annotated Anodyne in-vitro biogenic CC[C@@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](C[C@H](Cc3c[cH-]cn3)c3ccnc(N)c3)[C@H](O)CO)c2)[C@@H](O)CC[C@@H](NC[C@H](C)O)C1 ZINC000085631883 KG Annotated Mild in-vitro biogenic Nc1cc([C@@H](Cc2c[cH-]cn2)C[C@H](Oc2cc(CC[C@@H](O)[C@H]3CC#C[C@@H](CCO)CCCC[C@@H]3O)ccc2O)[C@H](O)CO)ccn1 ZINC000085631911 KG Annotated Mild in-vitro biogenic COc1cc(CC[C@H](O)CC(=O)[C@H](Cc2ccc(O)c(OCNC[C@H](C)O)c2)c2cccc(O)c2)ccc1O ZINC000085632439 KG Annotated Anodyne in-vitro biogenic Cc1cc(O)c2c(=O)c3c(c(=O)c2c1)c1c(=O)c2cc(C)cc(O)c2c(=O)c1c1c(=O)c2c(O)cc(C)cc2c(=O)c31 ZINC000085636722 KG Annotated Bother Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O)cc(O)c3c1C(=O)c1c(O)c(C)cc(O)c1C3=O)C2=O ZINC000085636887 KG Annotated Clean C[C@H]1O[C@H](C)[C@]2(O)Oc3cc(O)c4c(=O)c5c6c7c8c(cc(=O)c9c(O)c1c2c(c3c47)c98)O[C@@]6(O)[C@@H](C)O[C@@H]5C ZINC000085637286 KG Annotated Bother Cc1cc(O)c2c(c1O)C(=O)c1c(-c3c(O)cc(O)c4c3C(=O)c3c(O)c(C)cc(O)c3C4=O)ccc(O)c1C2=O ZINC000085637335 KG Annotated Clean CC(=O)OC/C1=C\[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)/C(OC(C)=O)=C(/C)[C@@H](OC(C)=O)C[C@@H]1O)C2(C)C ZINC000085639280 KG Annotated Anodyne CO[C@@H]1[C@H](O[C@H]2C[C@@]3(O)CC(=O)O[C@@H](/C=C/C=C/C#C[C@H]4C[C@@H]4Cl)C/C(C)=C/[C@@H](OC)[C@@H](C)[C@H](O3)[C@@H]2C)O[C@H](C)[C@H](NC=O)[C@]1(C)O ZINC000085642239 KG Annotated Anodyne C=CCC(=C)OC[C@@H]1C[C@H](O)[C@@H](O)[C@H](Oc2cc(O)cc3[o+]c(-c4cc(C)c(O)c(O)c4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)O1 ZINC000085643548 KG Annotated Mild in-vitro biogenic C=C(C)[C@H]1C=C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@]3(O)C(=O)[C@@](C)(OC(C)=O)[C@H]12 ZINC000085644522 KG Annotated Mild C=C(C)[C@H]1C=C[C@@H](OC(C)=O)[C@@]2(CO)[C@H](OC(=O)c3ccccc3)[C@H]3[C@@H](OC(C)=O)[C@@H](C)C[C@]3(OC(C)=O)C(=O)[C@@](C)(OC(C)=O)[C@H]12 ZINC000085644526 KG Annotated Mild C=C1[C@H](OC(C)=O)C[C@@H](OOC(=O)c2cccnc2)C(C)(C)[C@@H]2O[C@H]2[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000085646091 KG Annotated Reactive in-vitro biogenic C=C1[C@H](OC(C)=O)C[C@@H](OOC(=O)c2cccnc2)C(C)(C)[C@H]2O[C@@H]2[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000085646093 KG Annotated Reactive in-vitro biogenic C=C1[C@H](OC(C)=O)C[C@@H](OOC(=O)c2cccnc2)C(C)(C)[C@@H]2O[C@@H]2[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000085646097 KG Annotated Reactive in-vitro biogenic C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](c5ccccc5)(O[C@@H]1[C@@H]3[C@H](O)[C@](O)(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)/C=C/C=C/CCCCC)[C@@H](C)C[C@H]14)O2 ZINC000085646114 KG Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](c5ccccc5)(O[C@@H]1[C@@H]3[C@H](O)[C@](O)(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)/C=C/C=C/C=C/CCC)[C@@H](C)C[C@H]14)O2 ZINC000085646119 KG Annotated Mild O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2[C@@H](C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)[C@@H]1c1ccc(O)c(O)c1 ZINC000085648451 KG Annotated Clean in-vitro biogenic COC(=O)[C@@]1(C)Nc2c(O)cc3c(c2C1=O)[C@H](CCl)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000085662309 KG Annotated Reactive COc1cccc2c1C(=O)C1=C(C2=O)c2c(OC(C)=O)cc(COC(C)=O)cc2[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000085730431 KG Annotated Mild COc1ccc(C=O)cc1Oc1cc(C(=O)O[C@H]2C=COC=C3C=C4C(=O)N(C)C(=S)C(=O)N4[C@@H]32)ccc1OC ZINC000085744143 KG Annotated Anodyne CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000085766733 KG Annotated Anodyne in-man CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000085766736 KG Annotated Anodyne in-man CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000085766741 KG Annotated Anodyne in-man CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000085766747 KG Annotated Anodyne in-man CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@@]12O ZINC000085771042 KG Annotated Anodyne O=C1C=C(C2=C(O)/C(=C(\C(=O)O)c3ccc(O)cc3)OC2=O)c2cc(C3=C(O)/C(=C(\C(=O)O)c4ccc(O)cc4)OC3=O)cc(C(=O)O)c2C1=O ZINC000085775037 KG Annotated Mild C=C(NC(=O)c1ccc2c(n1)-c1nc(oc1C)[C@H](C)NC(=O)c1csc(n1)[C@H](C)NC(=O)c1nc(oc1C)CNC(=O)[C@H](C(C)C)NC(=O)c1csc-2n1)C(N)=O ZINC000085808950 KG Annotated Anodyne COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@H](O)CN)cc1Br)[C@H]2O ZINC000085810871 KG Annotated Anodyne COC(=O)C[C@](O)(CCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4 ZINC000085829422 KG Annotated Anodyne COC(=O)C[C@@](O)(CCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4 ZINC000085829426 KG Annotated Anodyne COC(=O)C[C@](O)(CCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4 ZINC000085829463 KG Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NC[C@H](O)c1cc(Br)c(O)c(Br)c1)=NO2 ZINC000085830861 KG Annotated Anodyne COc1cc(C(c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(O)cc3C(=O)O)[C@@H](O)[C@@H]2C(=O)Nc2ccc(O)cc2C(=O)O)ccc1O ZINC000085851825 KG Annotated Anodyne O=C1C=C(C2=C(O)/C(=C(\C(=O)O)c3ccc(O)cc3)OC2=O)c2cc(C3=C(O)/C(=C(/C(=O)O)c4ccc(O)cc4)OC3=O)ccc2C1=O ZINC000085853409 KG Annotated Mild in-man O=c1[nH]c(=O)c2c(ncn2Cc2cc(O)c(O)c(Br)c2Cc2cc(O)c(O)c(Br)c2Br)[nH]1 ZINC000085856018 KG Annotated Clean CC(=O)Oc1c(O)cc(O)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c1C ZINC000085866966 KG Annotated Anodyne CC(C)=C[C@H](O)C[C@@]1(C)O[C@H]1[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]2(C)[C@]12COC(=O)C2 ZINC000085871927 KG Annotated Anodyne in-man CC(C)=C[C@@H](O)C[C@@]1(C)O[C@H]1[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]2(C)[C@]12COC(=O)C2 ZINC000085871930 KG Annotated Anodyne in-man CC(C)=C[C@H](O)C[C@]1(C)O[C@H]1[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]2(C)[C@]12COC(=O)C2 ZINC000085871932 KG Annotated Anodyne in-man CC(C)=C[C@@H](O)C[C@]1(C)O[C@H]1[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]2(C)[C@]12COC(=O)C2 ZINC000085871936 KG Annotated Anodyne in-man COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C/C=O)cc4[C@H]3CO)cc2OC)ccc1O ZINC000085877541 KG Annotated Reactive in-vitro O=C1O[C@@H]2[C@H](O)CO[C@@]23O[C@@H](c2ccc(O)cc2)[C@@H](c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)[C@@]13O ZINC000085884489 KG Annotated Anodyne CC(=O)OCc1c(OC(C)=O)cc(C)c2c1Oc1c(c(C)c(OC(C)=O)c3c1[C@@H](OC(C)=O)OC3=O)OC2=O ZINC000085895018 KG Annotated Anodyne C=C1[C@@H](OC(=O)C[C@@H](c2ccccc2)N(C)C)CC[C@@]2(C)[C@@H](O)[C@@H](OC(C)=O)C3=C(C)C(=O)C[C@@](O)([C@@H](O)[C@@H]12)C3(C)C ZINC000085919190 KG Annotated Mild in-vitro C=C1[C@@H](OC(=O)C[C@@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@H]1[C@H](O)[C@]1(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000085919193 KG Annotated Mild in-vitro C=C1[C@@H](OC(=O)C[C@@H](c2ccccc2)N(C)C)CC[C@@]2(C)[C@H](O)[C@@H](OC(C)=O)C3=C(C)C(=O)C[C@@](O)([C@@H](O)[C@@H]12)C3(C)C ZINC000085919196 KG Annotated Mild in-vitro C=C1[C@@H](OC(=O)C[C@@H](c2ccccc2)N(C)C)CC[C@@]2(C)[C@H](O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@](O)([C@@H](O)[C@@H]12)C3(C)C ZINC000085919200 KG Annotated Mild in-vitro Oc1ccc([C@@H]2Oc3c(ccc(O)c3O)[C@@H](c3cc4c(c(O)c3O)O[C@H](c3ccc(O)cc3)[C@H](O)[C@@H]4O)[C@H]2O)cc1 ZINC000085935228 KG Annotated Clean COC(=O)/C=C1\C[C@@H](C)[C@@H](C)[C@@H](OC(=O)c2ccccc2)c2cc3c(c4c2[C@@]1(C(=O)C(=O)OC)CO4)OCO3 ZINC000085936243 KG Annotated Anodyne COc1cc2c(c(O)c1-c1c(OC)cc3c(O)c4c(c(O)c3c1O)C(=O)C[C@@](C)(O)C4=O)C(=O)c1c(O)cc(C)c(O)c1C2=O ZINC000085966008 KG Annotated Clean O=C(O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O/C(=C/c3ccc(O)c(O)c3)C(=O)O)c2)[C@@H]1C(=O)O ZINC000085972030 KG Annotated Clean COc1cc([C@H]2O[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H](COC(C)=O)[C@H]2COC(C)=O)cc(OC)c1O ZINC000086022166 KG Annotated Anodyne C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(COC(=O)C[C@](C)(O)CC(=O)O)=CC2=O ZINC000086023385 KG Annotated Mild in-man C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(COC(=O)C[C@](C)(O)CC(=O)O)=CC2=O ZINC000086023389 KG Annotated Mild in-man C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(COC(=O)C[C@](C)(O)CC(=O)O)=CC2=O ZINC000086023395 KG Annotated Mild in-man C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(COC(=O)C[C@](C)(O)CC(=O)O)=CC2=O ZINC000086023399 KG Annotated Mild in-man COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN(Cc1cc3c(cc1[C@@]14C=C[C@@H](OC)C[C@@H]1N(C)CC4=O)OCO3)C2 ZINC000086034065 KG Annotated Anodyne C=CC1=C(C)[C@@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000086041551 KG Annotated Anodyne in-man C=CC1=C(C)[C@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000086041554 KG Annotated Anodyne in-man C=CC1=C(C)[C@@H](Cc2[nH]c([C@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000086041557 KG Annotated Anodyne in-man C=CC1=C(C)[C@H](Cc2[nH]c([C@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000086041559 KG Annotated Anodyne in-man C=CC1=C(C)[C@@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCOC(=O)CC(=O)O)c(C)c4C(=O)[C@@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000086041563 KG Annotated Anodyne in-man C=CC1=C(C)[C@H](Cc2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCOC(=O)CC(=O)O)c(C)c4C(=O)[C@@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000086041566 KG Annotated Anodyne in-man C=CC1=C(C)[C@@H](Cc2[nH]c([C@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCOC(=O)CC(=O)O)c(C)c4C(=O)[C@@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000086041569 KG Annotated Anodyne in-man C=CC1=C(C)[C@H](Cc2[nH]c([C@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCOC(=O)CC(=O)O)c(C)c4C(=O)[C@@H]3C(=O)O)c(CCC(=O)O)c2C)NC1=O ZINC000086041574 KG Annotated Anodyne in-man COC(=O)C[C@](O)(CCc1ccccc1)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000086042314 KG Annotated Anodyne CC(=O)Oc1ccc([C@@H]2Oc3cccc(OC(C)=O)c3[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(OC(C)=O)c1 ZINC000086043841 KG Annotated Anodyne CC(=O)Oc1ccc([C@@H]2Oc3cc(OC(C)=O)cc(OC(C)=O)c3[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000086044222 KG Annotated Anodyne O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc([C@H]3c4ccc(O)c(O)c4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)c12 ZINC000086045153 KG Annotated Clean C[C@H]1N=c2c(cc3c(c2S(=O)(=O)O)Oc2c(cc4c(c2S(=O)(=O)O)N[C@H](C)C4(C)C)C=3c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)C1(C)C ZINC000087515620 KG Annotated Mild in-vitro C[C@@H]1Nc2c(cc3c(c2S(=O)(=O)O)Oc2c(S(=O)(=O)O)c4c(cc2=C3c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)C(C)(C)[C@@H](C)N=4)C1(C)C ZINC000087515623 KG Annotated Mild in-vitro C[C@@H]1N=c2c(cc3c(c2S(=O)(=O)O)Oc2c(cc4c(c2S(=O)(=O)O)N[C@H](C)C4(C)C)C=3c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)C1(C)C ZINC000087515626 KG Annotated Mild in-vitro C[C@@H]1N=c2c(cc3c(c2S(=O)(=O)O)Oc2c(cc4c(c2S(=O)(=O)O)N[C@@H](C)C4(C)C)C=3c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)C1(C)C ZINC000087515629 KG Annotated Mild in-vitro CC1(C)C=C(CS(=O)(=O)O)c2cc3c(cc2=N1)Oc1cc2c(cc1C=3c1cc(C(=O)ON3C(=O)CCC3=O)ccc1C(=O)O)C(CS(=O)(=O)O)=CC(C)(C)N2 ZINC000087515632 KG Annotated Mild in-vitro CC1(C)C=C(CS(=O)(=O)O)c2cc3c(cc2=N1)Oc1cc2c(cc1C=3c1ccc(C(=O)ON3C(=O)CCC3=O)cc1C(=O)O)C(CS(=O)(=O)O)=CC(C)(C)N2 ZINC000087515635 KG Annotated Mild in-vitro CC(=O)O[C@@H]1C[C@]23C4=CC[C@@]5(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]5(C)[C@H]4CC[C@H]2[C@@](C)(CO[C@@H]3O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000087520411 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@]23C4=CC[C@@]5(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]5(C)[C@H]4CC[C@H]2[C@@](C)(CO[C@H]3O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000087520412 KG Annotated Anodyne CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000087528531 KG Annotated Mild in-vitro CCCCCCCCCCCCC[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)[C@H](O)[C@H]1C ZINC000087529584 KG Annotated Mild in-vitro CCCCCCCCCCCCC[C@@H](O)[C@H](C)[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C ZINC000087529587 KG Annotated Mild in-vitro C#CCCC[C@@H](O)[C@@H](C)[C@@H]1C/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H]([C@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)O1 ZINC000087529612 KG Annotated Mild in-vitro Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(C#N)c2)[C@H](N2CCCC2)CC3)c1 ZINC000088260792 KG Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(C#N)c2)[C@H](N2CCCC2)CC3)c1 ZINC000088260793 KG Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cccc(C#N)c2)[C@@H](N2CCCC2)CC3)c1 ZINC000088260794 KG Annotated Anodyne Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(C#N)c2)[C@@H](N2CCCC2)CC3)c1 ZINC000088260795 KG Annotated Anodyne Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cc(F)cc(F)c2)[C@H](NC=O)CC3)c1 ZINC000088261091 KG Annotated Anodyne Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cc(F)cc(F)c2)[C@H](NC=O)CC3)c1 ZINC000088261092 KG Annotated Anodyne Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@H](Cc2cc(F)cc(F)c2)[C@@H](NC=O)CC3)c1 ZINC000088261093 KG Annotated Anodyne Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cc(F)cc(F)c2)[C@@H](NC=O)CC3)c1 ZINC000088261094 KG Annotated Anodyne COC(=O)c1ccccc1NC(=O)N1CCC(N2CCC[C@@H](C(=O)N3CCN(c4cccc(C)n4)CC3)C2)CC1 ZINC000089454837 KG Annotated Anodyne COC(=O)c1ccccc1NC(=O)N1CCC(N2CCC[C@H](C(=O)N3CCN(c4cccc(C)n4)CC3)C2)CC1 ZINC000089454840 KG Annotated Anodyne CCOC(=O)CCCCCNC(=O)N1CCC(N2CCC[C@H](C(=O)N3CCN(c4cccc(C)n4)CC3)C2)CC1 ZINC000089454851 KG Annotated Anodyne CCOC(=O)CCCCCNC(=O)N1CCC(N2CCC[C@@H](C(=O)N3CCN(c4cccc(C)n4)CC3)C2)CC1 ZINC000089454855 KG Annotated Anodyne N/N=C1\C[C@@H](NC(=O)CN2CCN(Cc3ccccc3F)CC2)c2c(Br)sc(Br)c21 ZINC000089468955 KG Annotated Mild N/N=C1\C[C@H](NC(=O)CN2CCN(Cc3ccccc3F)CC2)c2c(Br)sc(Br)c21 ZINC000089468957 KG Annotated Mild Cc1ccccc1Nc1nc(N2CCN(c3ccccc3Cl)CC2)nc(N2CSC[C@H]2COCC(=O)NO)n1 ZINC000089469912 KG Annotated Bother CC(=O)NC[C@H]1CN(c2ccc(OC[C@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 ZINC000009132610 KG Annotated Anodyne CCC[C@H]1Cc2cc3c(c(O)c2C(=O)O1)-c1c(c(OC)c2oc4c(O)ccc(O)c4c(=O)c2c1O)[C@H](O)[C@@H]3O ZINC000009306957 KG Annotated Bother CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@@]43[C@@H]65)C2)C1 ZINC000094303244 KG Annotated Anodyne in-man CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000094303245 KG Annotated Anodyne in-man CC(=O)O[C@@H]1C[C@]23C[C@]24CC[C@H](O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@]1(C)O[C@H]41 ZINC000095099340 KG Annotated Anodyne in-vitro biogenic C[C@@H]1C[C@@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@@H](O)[C@@]2(C)[C@@H]4CC[C@@H]5C(C)(C)[C@@H](O[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]56C[C@]46CC[C@]2(C)[C@@H]13 ZINC000095099583 KG Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1[C@@H]2[C@@H](O[C@H]3CC=C(C(=O)O)C(=O)N3C)[C@]3(OC2(C)C)[C@@](C)(O)CCC[C@@]3(C)[C@H]1OCc1ccccc1 ZINC000095485996 KG Annotated Anodyne in-vitro biogenic COC(=O)C(C(=O)OC)[C@H]1C(C)(C)[C@H](O)[C@@H]2C(=O)[C@@]1(C)[C@@H]1CC[C@]3(C)C(=C21)CC(=O)O[C@H]3c1ccoc1 ZINC000095486178 KG Annotated Anodyne in-vitro biogenic O=C(O)CCCc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc4cc(C(F)(F)F)nn4-c4ccc(Cl)cc4)N3C2=O)cc1 ZINC000095536557 KG Annotated Anodyne CNC(=O)[C@@H]1CN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C[C@H]1C(=O)NC[C@H](NS(=O)(=O)CCc1cccc2ccccc12)C(=O)OC(C)(C)C ZINC000095536713 KG Annotated Anodyne CNC(=O)[C@@H]1CN(C(=O)CCCCCNC(=O)OC(C)(C)C)C[C@H]1C(=O)NC[C@H](NS(=O)(=O)c1cc(Cl)sc1Cl)C(=O)OC(C)(C)C ZINC000095536777 KG Annotated Anodyne C=CCNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)SCCS2 ZINC000095538413 KG Annotated Mild C=CCNC(=O)C(=O)[C@@H](CC1CC1)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)SCCS2 ZINC000095538414 KG Annotated Mild Cc1cn([C@H]2C=C[C@@H](CO[P@](=O)(O)OCc3cccc(-c4cccc5c4O[P@@](=O)(OC[C@@H]4C=C[C@H](n6cc(C)c(=O)[nH]c6=O)O4)OC5)c3O)O2)c(=O)[nH]c1=O ZINC000095539407 KG Annotated Anodyne Cc1cn([C@H]2C=C[C@@H](CO[P@]3(=O)OCc4cccc(-c5cccc(CO[P@@](=O)(O)OC[C@@H]6C=C[C@H](n7cc(C)c(=O)[nH]c7=O)O6)c5O)c4O3)O2)c(=O)[nH]c1=O ZINC000095539408 KG Annotated Anodyne NCCCCN1CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)CC(=O)N(CCCCN)CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)CC1=O ZINC000095539552 KG Annotated Anodyne Nc1nc([C@@H](c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[C@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 ZINC000095539723 KG Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)CSC[C@@H]2CN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)CCO2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000095539777 KG Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)CSC[C@H]2CN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)CCO2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000095539778 KG Annotated Mild CC[C@]1(C)C[C@@H](OC(=O)CS(=O)(=O)C2CCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000095539839 KG Annotated Anodyne CC[C@]1(C)C[C@@H](OC(=O)CS(=O)(=O)C2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000095539840 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000095539947 KG Annotated Reactive CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc(C(N)=O)n4)[C@@H]4OC(C)(C)O[C@H]34)S(C)(=O)=O)c(C3CC3)cc12 ZINC000095540240 KG Annotated Anodyne CC(C)[C@H](O)C(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@H]4O[C@@H](C)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C ZINC000095540349 KG Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7C[C@](C)(CO)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@@H]5CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000095540659 KG Annotated Anodyne CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN[C@H](CN[C@H](CN)CO)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1 ZINC000095540721 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H](COC(=O)CCC(=O)[C@@H](O)CCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]3O2)[C@H]1OC(=O)/C=C/c1ccccc1 ZINC000095541357 KG Annotated Anodyne C=C1[C@@H]([C@@]2(C)[C@@H](OC(=O)O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](OC(C)=O)[C@H](C)CC)[C@]2(C)[C@@H](c3ccoc3)CC(=O)[C@]12O ZINC000095541531 KG Annotated Mild C#CCCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)OC(=O)[C@H]1C ZINC000095541624 KG Annotated Mild CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000095541854 KG Annotated Clean CCCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095542040 KG Annotated Clean CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(OC(C)=O)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO ZINC000095542260 KG Annotated Mild CO[C@@H]1[C@@H](O[C@H]2[C@H](OC)CO[C@H](O[C@H]3C[C@H]4CC(=O)[C@@]5(O)O[C@H](C[C@H]5C)C(C)(C)[C@@H](/C=C/c5ccccc5)OC(=O)C[C@H](O4)[C@@H]3C)[C@@H]2OC)O[C@@H](C)[C@@H](O)[C@H]1OC ZINC000095542302 KG Annotated Anodyne CO[C@@H]1[C@@H](O[C@H]2[C@H](OC)CO[C@@H](O[C@H]3C[C@H]4CC(=O)[C@@]5(O)O[C@H](C[C@H]5C)C(C)(C)[C@@H](/C=C/c5ccccc5)OC(=O)C[C@H](O4)[C@@H]3C)[C@@H]2OC)O[C@@H](C)[C@@H](O)[C@H]1OC ZINC000095542303 KG Annotated Anodyne CO[C@H]1CO[C@H](O[C@H]2C[C@H]3CC(=O)[C@@]4(O)O[C@H](C[C@H]4C)C(C)(C)[C@@H](/C=C/c4ccccc4)OC(=O)C[C@H](O3)[C@@H]2C)[C@H](OC)[C@H]1O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000095542304 KG Annotated Anodyne CO[C@H]1CO[C@@H](O[C@H]2C[C@H]3CC(=O)[C@@]4(O)O[C@H](C[C@H]4C)C(C)(C)[C@@H](/C=C/c4ccccc4)OC(=O)C[C@H](O3)[C@@H]2C)[C@H](OC)[C@H]1O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000095542305 KG Annotated Anodyne CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)/C=C/CCOC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C ZINC000095542490 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCCCCC(=O)O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095542569 KG Annotated Clean C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 ZINC000095542867 KG Annotated Mild C=C1[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2cccnc2)C(C)(C)[C@H]2O[C@](O)([C@H](C)C2=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000095542927 KG Annotated Mild Cc1cc(O)c2cc3c(c(O)c2c1)C(=O)c1ccc([C@H]2C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O2)c(O)c1C3=O ZINC000095542928 KG Annotated Clean COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCOc1c(Br)cc([C@H](O)CN)cc1Br)[C@@H]2O ZINC000095543921 KG Annotated Anodyne COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCOc1c(Br)cc([C@H](O)CN)cc1Br)[C@@H]2O ZINC000095543922 KG Annotated Anodyne COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCOc1c(Br)cc([C@@H](O)CN)cc1Br)[C@@H]2O ZINC000095543923 KG Annotated Anodyne COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCOc1c(Br)cc([C@@H](O)CN)cc1Br)[C@@H]2O ZINC000095543924 KG Annotated Anodyne C=CC[C@@H]1/C=C(\C)CCOC(=O)OC(=O)[C@@H]2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000095543979 KG Annotated Reactive C=CC[C@@H]1/C=C(\C)CCOC(=O)OC(=O)[C@H]2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O ZINC000095543980 KG Annotated Reactive CCC[C@H](NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1 ZINC000095544136 KG Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1 ZINC000095544137 KG Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095544200 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095544201 KG Annotated Anodyne in-vitro CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(N)=O)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095544573 KG Annotated Anodyne C#CCNC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](/N=C1\NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 ZINC000095544774 KG Annotated Mild COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 ZINC000095544781 KG Annotated Mild CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)O)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O ZINC000095544782 KG Annotated Mild COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)/C=C(\C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2 ZINC000095544925 KG Annotated Mild CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](C(=O)OC)[C@@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1 ZINC000095544931 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]12)C3(C)C ZINC000095545518 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]21)C3(C)C ZINC000095545519 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]12)C3(C)C ZINC000095545520 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]21)C3(C)C ZINC000095545521 KG Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc2cccnc12)NC(=O)C(F)(F)F ZINC000095545534 KG Annotated Anodyne COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC)nn3)c2)nn1 ZINC000095545620 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]12)C3(C)C ZINC000095545720 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]21)C3(C)C ZINC000095545721 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]12)C3(C)C ZINC000095545722 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]21)C3(C)C ZINC000095545723 KG Annotated Anodyne CC(C)C[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)CC(C)C)C(C)C)NC(=O)[C@@H]1CCCC[C@H]1N ZINC000095545810 KG Annotated Anodyne CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N=c1[nH]c2ccccc2[nH]1 ZINC000095546167 KG Annotated Anodyne CCCC[C@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000095546298 KG Annotated Anodyne CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](OC(C)=O)C[C@H]1C(=O)N1C(=O)C=C[C@H]1C)C(C)C)[C@@H](C)OC(C)=O ZINC000095546300 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CNC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000095546421 KG Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CNC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000095546422 KG Annotated Anodyne CSc1nc(O)c2c(n1)N([C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000095547366 KG Annotated Mild CSc1nc(O)c2c(n1)N([C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000095547367 KG Annotated Mild CSc1nc(O)c2c(n1)N([C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000095547372 KG Annotated Mild CSc1nc(O)c2c(n1)N([C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000095547373 KG Annotated Mild Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(O[C@H]2C[C@@H](O)[C@H](O[C@H]4C[C@@H](O[C@H]5CC[C@H](O)[C@H](C)O5)[C@H](O)[C@@H](C)O4)[C@@H](C)O2)ccc(O)c1C3=O ZINC000095547773 KG Annotated Clean C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc(S(C)(=O)=O)c3ccnc(c3c1)O2)/C(O)=N/S(=O)(=O)C1CC1 ZINC000095547791 KG Annotated Mild CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 ZINC000095547901 KG Annotated Anodyne Cc1ccc(NC(=O)c2[nH]cnc2C(=O)NCCN(CCNC(=O)c2nc[nH]c2C(=O)Nc2ccc(C)cc2)CCNC(=O)c2nc[nH]c2C(=O)Nc2ccc(C)cc2)cc1 ZINC000095547942 KG Annotated Anodyne CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccc(OP(=O)(O)O)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C ZINC000095547952 KG Annotated Anodyne O=C(Nc1ccc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12)c1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c23)cc1 ZINC000095547962 KG Annotated Anodyne CC(=O)O[C@@H](C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O)/C(C)=C/[C@H](O)C/C=C(\C)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC[C@]1(C)OC(C)=O ZINC000095548815 KG Annotated Mild O=C(/C=C/c1ccc(OCCN2CCOCC2)cc1)N1C[C@H](CBr)c2c1cc([N+](=O)[O-])c1cc(S(=O)(=O)NCCOP(=O)(O)O)ccc21 ZINC000095548979 KG Annotated Reactive O=C(/C=C/c1ccc(OCCN2CCOCC2)cc1)N1C[C@@H](CBr)c2c1cc([N+](=O)[O-])c1cc(S(=O)(=O)NCCOP(=O)(O)O)ccc21 ZINC000095548980 KG Annotated Reactive O=C(c1cc2cc(OCCN3CCOCC3)ccc2[nH]1)N1C[C@H](CBr)c2c1cc([N+](=O)[O-])c1cc(S(=O)(=O)NCCOP(=O)(O)O)ccc21 ZINC000095548997 KG Annotated Reactive O=C(c1cc2cc(OCCN3CCOCC3)ccc2[nH]1)N1C[C@@H](CBr)c2c1cc([N+](=O)[O-])c1cc(S(=O)(=O)NCCOP(=O)(O)O)ccc21 ZINC000095548998 KG Annotated Reactive NCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccc2c(n1)NCCC2 ZINC000095549049 KG Annotated Anodyne CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(NCCO)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O ZINC000095549051 KG Annotated Anodyne CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/C=N/Nc1ncnc2c1cnn2-c1ncnc2sc3c(c12)-c1ccccc1CC3)OC(C)=O ZINC000095549083 KG Annotated Mild C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCCCNC(=O)c4cn5c6c(c(N7CCN(C)CC7)c(F)cc6c4=O)OC[C@@H]5C)cn1c23 ZINC000095549112 KG Annotated Anodyne Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCNC(=N)N)CC5)CCOCC4)c3Cl)c2n1 ZINC000095550213 KG Annotated Anodyne COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)n4)n(C)c3)n(C)c1)N=C[C@H]1CCCN1C2=O ZINC000095550546 KG Annotated Anodyne COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)n4)n(C)c3)n(C)c1)N=C[C@@H]1CCCN1C2=O ZINC000095550547 KG Annotated Anodyne Nc1nc(SC[C@@H](O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2nc[nH]c2n1 ZINC000095550664 KG Annotated Anodyne Nc1nc(SC[C@H](O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2nc[nH]c2n1 ZINC000095550665 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1 ZINC000095551002 KG Annotated Clean Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](O)[C@H](O)O[C@@H]2C(c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1 ZINC000095551948 KG Annotated Mild Cc1nc(NC[C@@H]2CCCCO2)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1 ZINC000095552069 KG Annotated Anodyne Cc1nc(NC[C@H]2CCCCO2)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1 ZINC000095552070 KG Annotated Anodyne Cc1nc(N)sc1CCCNC(=N)NC(=O)CCCCCCCCC(=O)/N=C(\N)NCCCc1sc(N)nc1C ZINC000095554335 KG Annotated Mild Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1 ZINC000095555755 KG Annotated Anodyne COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(O[C@H]4CCC[C@@H](CO)O4)cc(OC)c3[C@]2(O)[C@@H]1O ZINC000095556205 KG Annotated Anodyne O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCc3ccc(S(=O)(=O)NCCNC(=O)P(=O)(O)O)cc3)cc21 ZINC000095556651 KG Annotated Anodyne O=C(O)Cn1cc(-c2ccncc2)cc(NC(=O)[C@H](Cc2ccccc2)NC2(c3ccccn3)CC2)c1=O ZINC000095557109 KG Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2)C1 ZINC000095557978 KG Annotated Anodyne CC(=O)O[C@@H](CNc1ncnc2[nH]cnc12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000095558108 KG Annotated Anodyne CC(=O)O[C@H](CNc1ncnc2[nH]cnc12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000095558109 KG Annotated Anodyne COc1ccc([C@@H]2SCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)cc1O ZINC000095558598 KG Annotated Anodyne COc1ccc([C@H]2SCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)cc1O ZINC000095558599 KG Annotated Anodyne CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)[C@H](O)C(C)C ZINC000095558969 KG Annotated Anodyne CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)[C@@H](O)C(C)C ZINC000095558970 KG Annotated Anodyne COc1cccc(-c2csc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)n2)c1 ZINC000095559024 KG Annotated Anodyne CCOc1cc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCC ZINC000095559265 KG Annotated Mild CN(C)S(=O)(=O)c1ccc(-c2c(O)c(O)c3c(c2S(=O)(=O)N(C)C)CN(Cc2ccc(F)c(Cl)c2)C3=O)cc1 ZINC000095559365 KG Annotated Clean COc1nc(N)nc2c1ncn2C/C=C/CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C ZINC000095559635 KG Annotated Anodyne CCOC(=O)c1ccccc1Cn1c(N/N=C\c2cc(OCC)c(OCC)c(OCC)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000095559691 KG Annotated Mild O=C(N[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3cc4ccccc4cn3)CC2)c2ccccn2c1=O ZINC000095559784 KG Annotated Anodyne Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccc(S(C)(=O)=O)cc34)CC2)c1Cl ZINC000095559830 KG Annotated Anodyne Cc1c[n+]2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)n(C)c2s1 ZINC000095559993 KG Annotated Anodyne CCOc1cc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)cc(OCC)c1OCC ZINC000095560404 KG Annotated Mild Cn1c(C(=O)NN2C(=O)CS[C@H]2c2ccc([N+](=O)[O-])cc2)cc(Br)c1Br ZINC000095560618 KG Annotated Bother Cn1c(C(=O)NN2C(=O)CS[C@@H]2c2ccc([N+](=O)[O-])cc2)cc(Br)c1Br ZINC000095560619 KG Annotated Bother COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCNC(=O)CO)cc1Br)[C@@H]2O ZINC000095560897 KG Annotated Anodyne C/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1 ZINC000095560994 KG Annotated Anodyne C/C=C(\C)[C@H]1OC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C ZINC000095561335 KG Annotated Anodyne COc1cc(CNC(=O)c2nc(C(C)(C)NC(=O)OCc3ccccc3)nc(O)c2O)cc(OC)c1OC ZINC000095561437 KG Annotated Anodyne C/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1 ZINC000095561882 KG Annotated Anodyne Cc1csc2n(C)c(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)c[n+]12 ZINC000095561909 KG Annotated Anodyne Cn1c(C(=O)NN2C(=O)CCS[C@H]2c2cc(O)ccc2O)cc(Br)c1Br ZINC000095562178 KG Annotated Clean Cn1c(C(=O)NN2C(=O)CCS[C@@H]2c2cc(O)ccc2O)cc(Br)c1Br ZINC000095562179 KG Annotated Clean COC(=O)[C@H](CSCc1ccccc1)NC(=O)/C(=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O ZINC000095562357 KG Annotated Anodyne C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@@H]2[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@H]6CN(CC(N)=O)CCO6)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000095562524 KG Annotated Anodyne COc1ccc([C@@H]2SCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)c(O)c1 ZINC000095562596 KG Annotated Clean COc1ccc([C@H]2SCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)c(O)c1 ZINC000095562597 KG Annotated Clean CCOc1cc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2OC)cc(OCC)c1OCC ZINC000095563150 KG Annotated Mild C/C=C(\C)[C@H]1OC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C ZINC000095563439 KG Annotated Anodyne COC(=O)c1nc(-c2cn(Cc3ccc4cc5ccccc5cc4c3)nn2)n(COCCOC(C)=O)n1 ZINC000095563921 KG Annotated Bother O=C1c2c(O)c(O)cc(S(=O)(=O)NCCCBr)c2CN1Cc1ccc(F)c(Cl)c1 ZINC000095564029 KG Annotated Reactive CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C ZINC000095564411 KG Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(C)cc1 ZINC000095564631 KG Annotated Anodyne CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2c(C)cc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)NC)cc2C)cc1 ZINC000095564952 KG Annotated Anodyne C=CCO[C@@H]1[C@H](O)[C@H](Oc2ccc(I)cc2)O[C@@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O ZINC000095564979 KG Annotated Mild C=CCO[C@@H]1[C@H](O)[C@H](Oc2ccc(I)cc2)O[C@@H](COS(=O)(=O)c2ccc3ccccc3c2)[C@H]1O ZINC000095565159 KG Annotated Mild CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N[C@]21CCCN(Cc2ccc(Br)cc2)C1=O ZINC000095565640 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1 ZINC000095566315 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 ZINC000095566323 KG Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095566444 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1 ZINC000095566477 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc2cnnn2CCCC1=O ZINC000095566560 KG Annotated Anodyne COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccn2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095566652 KG Annotated Mild Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)NCC4CCCCC4)C[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@@]3(O)C2)cc1 ZINC000095566700 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@H](C)[C@]3(C2)[C@H](O)[C@H](OC(=O)NCc2ccccc2)C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 ZINC000095567257 KG Annotated Anodyne COC(=O)[C@@]12C[C@@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=CCC(C)(C)C2 ZINC000095567394 KG Annotated Anodyne CCOC(=O)[C@]12CCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2 ZINC000095567479 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCCc4ccccc4)O[C@H](CO)[C@@H]2O3)c1 ZINC000095567538 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095567576 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095567600 KG Annotated Mild Cc1ccc(S(=O)(=O)N2C[C@H]3N(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@H](OC(=O)NCc4ccccc4F)[C@@]3(O)C2)cc1 ZINC000095567669 KG Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C ZINC000095567750 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1 ZINC000095567822 KG Annotated Anodyne O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCN1CCOCC1 ZINC000095567826 KG Annotated Anodyne O=C(C[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCCN1CCOCC1 ZINC000095567827 KG Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095567941 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(C)c4[nH]c5cc(CCC(=O)N(C)C)ccc5c4CCN3C2=O)cc1OC ZINC000095568013 KG Annotated Anodyne COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095568030 KG Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095568044 KG Annotated Mild CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OCC)CCCC=C3N(Cc3ccc4c(c3)OCO4)C2=O)CC1 ZINC000095568145 KG Annotated Anodyne CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CC3 ZINC000095568224 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095568322 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095568362 KG Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCN(C(=O)C3CC3)CC1)C2 ZINC000095568393 KG Annotated Anodyne COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)S(=O)(=O)c2ccccc2F)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095568460 KG Annotated Mild CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000095568520 KG Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(N(C)C)c2)cc1 ZINC000095568521 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O ZINC000095568631 KG Annotated Mild CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2Cc2ccccc2)C(=O)C(=O)N1CC1CCCCC1 ZINC000095568670 KG Annotated Anodyne CC(C)C[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccc(O)cc2)C(=O)C(=O)N1CCc1ccccc1 ZINC000095568673 KG Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCc2ccccc2)C(=O)C(=O)N1CC1CCCCC1 ZINC000095568803 KG Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095568935 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(OC)c(OC)c4)cc3)[C@H](CC(C)C)C2=O)nn1 ZINC000095568974 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(OC)c(OC)c4)cc3)[C@@H](CC(C)C)C2=O)nn1 ZINC000095568975 KG Annotated Anodyne CCOC1=C2CN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3)C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000095569255 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(F)cc2)Oc2cc(Br)ccc2S1(=O)=O ZINC000095569362 KG Annotated Anodyne O=C1NC[C@H](CCCCN2CCN(CCC3CCCCC3)C(=O)C2=O)N(CCC2CCCCC2)C1=O ZINC000095569564 KG Annotated Anodyne CC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(N4CCN(c5ccccc5)CC4)ncnc32)O1 ZINC000095569806 KG Annotated Anodyne CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1 ZINC000095569842 KG Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1 ZINC000095569843 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095569969 KG Annotated Anodyne COc1ccc(CNC(=O)O[C@H]2CN(C(=O)OC(C)C)N(C(=O)OC(C)C)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@]23O)cc1OC ZINC000095569998 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095570023 KG Annotated Mild CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1C ZINC000095570025 KG Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1CCc1ccc(O)cc1 ZINC000095570092 KG Annotated Anodyne N#Cc1cccnc1N1CCN([C@@H](c2ccnc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000095570114 KG Annotated Mild N#Cc1cccnc1N1CCN([C@H](c2ccnc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1 ZINC000095570115 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095570148 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095570159 KG Annotated Mild COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](/C=C/c1ccccc1)N1C(=O)CN(Cc3ccc(-c4ccccc4)cc3)C(=O)[C@@]21C ZINC000095570178 KG Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000095570213 KG Annotated Anodyne COC(=O)C1(C(=O)OC)c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H]1CC(=O)c1ccccc1 ZINC000095570283 KG Annotated Anodyne COC(=O)C1(C(=O)OC)c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC(=O)c1ccccc1 ZINC000095570284 KG Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(Br)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095570313 KG Annotated Anodyne CC(C)C[C@@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000095570344 KG Annotated Anodyne CC(C)C[C@H]1C(=O)N(Cc2cn(CCC3OCCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000095570345 KG Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095570430 KG Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000095570526 KG Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000095570527 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1 ZINC000095570562 KG Annotated Anodyne CC(C)[C@@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1 ZINC000095570699 KG Annotated Anodyne CC(C)[C@H]1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1 ZINC000095570700 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O ZINC000095570784 KG Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@]2([C@@H]3CCCCN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2 ZINC000095570809 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095570870 KG Annotated Mild CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 ZINC000095570895 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1 ZINC000095571128 KG Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000095571164 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095571238 KG Annotated Anodyne COc1ccc(CNC(=O)O[C@]23CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]2(O)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1OC ZINC000095571240 KG Annotated Anodyne COc1ccc(CNC(=O)O[C@]23CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@]2(O)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1OC ZINC000095571241 KG Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C ZINC000095571286 KG Annotated Anodyne CCN(CC)C(=O)[C@H]1C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]12C ZINC000095571287 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@H](C)[C@]3(C2)[C@H](O)[C@H](OC(=O)Nc2c(C)noc2C)C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 ZINC000095571398 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095571400 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1 ZINC000095571548 KG Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OC)CCCCC=C3N(Cc3ccccc3)C2=O)CC1 ZINC000095571575 KG Annotated Anodyne COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(C)c(NC(=O)CN(C)C)c(Cl)c2)cc1 ZINC000095571792 KG Annotated Mild Cc1c([C@H](N)C(=O)OCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 ZINC000095571857 KG Annotated Clean Cc1c([C@@H](N)C(=O)OCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1 ZINC000095571858 KG Annotated Clean NCCNc1nc2c(I)c(I)c(I)c(I)c2[nH]1 ZINC000095575528 KG Annotated Anodyne CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000095577260 KG Annotated Anodyne O=C1NC(=O)C(=Cc2ccc(OC3CCN(C(=O)c4ccc(C(F)(F)F)c(F)c4)CC3)cc2)C(=O)N1 ZINC000095577633 KG Annotated Clean Cn1c(NCCN)nc2c(I)c(I)c(I)c(I)c21 ZINC000095578423 KG Annotated Anodyne CN(C(=O)CN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1)c1ccccc1 ZINC000095580427 KG Annotated Bother C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@](O)(C(N)=O)C(F)(F)F)s1 ZINC000095580689 KG Annotated Mild CS(=O)(=O)Nc1ccc(NC(=O)c2nn(-c3ccccc3)c3c2NS(=O)(=O)c2ccccc2-3)cc1 ZINC000095581626 KG Annotated Anodyne COC(=O)[C@H](Cc1ccc2c(c1)CO[P@](=O)(O)O2)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O ZINC000095581697 KG Annotated Anodyne CCOC(=O)N1CCC(Nc2cc(Cl)cc3c(S(=O)(=O)N4CCO[C@H](COc5ccccc5)C4)c(C(N)=O)[nH]c23)CC1 ZINC000095582070 KG Annotated Anodyne CCOC(=O)N1CCC(Nc2cc(Cl)cc3c(S(=O)(=O)N4CCO[C@@H](COc5ccccc5)C4)c(C(N)=O)[nH]c23)CC1 ZINC000095582071 KG Annotated Anodyne CN1c2c(C(=O)Oc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(F)c3)c2-c2ccccc2S1(=O)=O ZINC000095582503 KG Annotated Anodyne CS(=O)(=O)Nc1ccc(NC(=O)c2nn(-c3ccc([N+](=O)[O-])cc3)c3c2NS(=O)(=O)c2ccccc2-3)cc1 ZINC000095582531 KG Annotated Bother N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cc2ccc(Cl)cc2)nn1CCO ZINC000095582989 KG Annotated Mild CS(=O)(=O)Nc1ccc(NC(=O)c2nn(-c3cccc([N+](=O)[O-])c3)c3c2NS(=O)(=O)c2ccccc2-3)cc1 ZINC000095583155 KG Annotated Bother CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3ccccc3F)c2-c2ccccc2S1(=O)=O ZINC000095583319 KG Annotated Anodyne COC(=O)[C@H](Cc1ccc2c(c1)CO[P@](=O)(O)O2)NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095584021 KG Annotated Anodyne Cn1nccc1-c1cc(Br)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C(N)=O ZINC000095584217 KG Annotated Anodyne CS(=O)(=O)Nc1ccc(NC(=O)c2nn(-c3ccccc3[N+](=O)[O-])c3c2NS(=O)(=O)c2ccccc2-3)cc1 ZINC000095584262 KG Annotated Bother CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](CNS(=O)(=O)c4ccc(F)cc4)OC3=O)cc2F)CC1 ZINC000095587171 KG Annotated Anodyne COc1cc2c(c(OC)c1O)[C@H](c1ccc(O)c(O)c1)[C@@H](C(=O)NCCc1ccc(O)cc1)C(C(=O)NCCCCNC(C)=O)=C2 ZINC000095587200 KG Annotated Clean Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cc(F)cc(Cl)c4)c3)C2)c(=O)[nH]c1=O ZINC000095587280 KG Annotated Anodyne Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O ZINC000095587346 KG Annotated Anodyne Cc1cc(Oc2cc(S(=O)(=O)N3CCC[C@H](n4cc(C)c(=O)[nH]c4=O)C3)ccc2O)ccc1Cl ZINC000095587716 KG Annotated Anodyne CCc1[nH]c2nc(Sc3ccc4c(N5CC[C@H](N)C5)nc(C(=O)O)nc4c3)nc(N3CC[C@H](N)C3)c2c1Cl ZINC000095587729 KG Annotated Anodyne CCc1[nH]c2nc(Sc3ccc4c(N5CC[C@H](N)C5)nc(C(=O)O)nc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl ZINC000095587730 KG Annotated Anodyne Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(C#N)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O ZINC000095587800 KG Annotated Mild O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)c1cccc(O)c1O)C(=O)c1cccc(O)c1O)c1cccc(O)c1O ZINC000095588033 KG Annotated Clean COCC(=O)O[C@H]1C[C@H]2[C@]3(C)C(=O)C[C@]4(C)[C@@H]([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@H](OC(=O)COC)C[C@@]4(C)[C@@H]3C[C@H]3O[C@@]23C(C)(C)[C@@H]1OC(=O)COC ZINC000095588221 KG Annotated Anodyne COC(=O)[C@H]1[C@H]2C=C3C(=O)c4c(O)cc(O)c(CC=C(C)C)c4O[C@@]34[C@@H]1C(=O)O[C@@]4(CC=C(C)C)C2=O ZINC000095588288 KG Annotated Mild CN1C(=O)[C@@]2(c3cc([N+](=O)[O-])ccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 ZINC000095588884 KG Annotated Mild CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000095588894 KG Annotated Mild CC[C@H](C)[C@@H]([C@H](CC(=O)NC[C@H]1O[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nccs2)[C@@H](OC)[C@@H]1OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C ZINC000095588938 KG Annotated Anodyne Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O ZINC000095589142 KG Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NC[C@H](O)c1cc(Br)c(OC[C@H]3CNC(=O)O3)c(Br)c1)=NO2 ZINC000095589200 KG Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NC[C@@H](O)c1cc(Br)c(OC[C@H]3CNC(=O)O3)c(Br)c1)=NO2 ZINC000095589201 KG Annotated Anodyne Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O ZINC000095589257 KG Annotated Anodyne O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)c(Cl)c2)CN1c1ccc(N2CCSCC2)c(F)c1 ZINC000095589383 KG Annotated Anodyne CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)c4cnccn4)C3)c2c1Cl ZINC000095590338 KG Annotated Anodyne CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc(=O)oc4cc(O)ccc34)nn2)CC1 ZINC000095590366 KG Annotated Anodyne CC(/C=C/[C@H]1O[C@H](CC(=O)O)C[C@@](O)(CCl)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(=O)C(C)C)C[C@@H]1C ZINC000095590370 KG Annotated Reactive CC[C@H](C)[C@@H]([C@H](CC(=O)NC[C@H]1O[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nccs2)[C@@H](OC)[C@@H]1OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C ZINC000095590463 KG Annotated Anodyne COc1ccc(S(=O)(=O)N2CCC[C@H](n3cc(C)c(=O)[nH]c3=O)C2)cc1Oc1cccc(Cl)c1 ZINC000095591019 KG Annotated Anodyne COc1ccc2c(c1)cc(CN1C(=O)[C@]3(NC(=O)c4ccccc4N3)c3ccccc31)n2S(C)(=O)=O ZINC000095591445 KG Annotated Anodyne COc1ccc2c(c1)cc(CN1C(=O)[C@@]3(NC(=O)c4ccccc4N3)c3ccccc31)n2S(C)(=O)=O ZINC000095591446 KG Annotated Anodyne CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)C4(C)C)[C@]3(C=O)CC[C@]12C ZINC000095591673 KG Annotated Anodyne CC(=O)Nc1cc(C)c(S(=O)(=O)NC[C@H]2CN(c3ccc(N4CCSCC4)c(F)c3)C(=O)O2)s1 ZINC000095592789 KG Annotated Anodyne O=C1O[C@@H](CNS(=O)(=O)c2cccc3cccnc23)CN1c1ccc(N2CCSCC2)c(F)c1 ZINC000095592919 KG Annotated Anodyne COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCOCC2)n1 ZINC000095593053 KG Annotated Anodyne Cc1ncc(C2(O)CCC(N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)s1 ZINC000095593115 KG Annotated Anodyne CCNC(=O)[C@H](Cc1ccc(O)c(C(C)(C)C)c1)[C@H](N)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC ZINC000095593308 KG Annotated Anodyne CCNC(=O)[C@H](Cc1ccc(O)c(C(C)(C)C)c1)[C@@H](N)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC ZINC000095593309 KG Annotated Anodyne C[S@@](=O)Cc1ccc(C(=O)Nc2ccc(OCCOCCO)nc2C(=O)NCC2CCC2)c2ccccc12 ZINC000095593319 KG Annotated Anodyne C[S@](=O)Cc1ccc(C(=O)Nc2ccc(OCCOCCO)nc2C(=O)NCC2CCC2)c2ccccc12 ZINC000095593320 KG Annotated Anodyne O=C(N=c1[nH]c2ccccc2[nH]1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000095595023 KG Annotated Anodyne COc1cccc(C2(O)CCC(N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)n1 ZINC000095595589 KG Annotated Anodyne O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(O)(c3ccns3)CC2)C1 ZINC000095595807 KG Annotated Anodyne Cc1nc(NCC(=O)NC2CN(C3CCC(O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc2n1 ZINC000095595947 KG Annotated Anodyne COc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)cn1 ZINC000095596818 KG Annotated Anodyne O=C(NCc1nc2ccccc2[nH]1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000095597085 KG Annotated Anodyne CC[C@H](C)[C@H](OCc1ccccc1F)[C@@H]1[C@@H](C(=O)NCCC(=O)O)N[C@@H](c2ccsc2)[C@H]1[N+](=O)[O-] ZINC000095598042 KG Annotated Bother CNC(=O)CC[C@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C(=O)NC ZINC000095598082 KG Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000095598684 KG Annotated Anodyne CC[C@@]1(C(=O)OC)N[C@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000095598689 KG Annotated Anodyne COC(=O)[C@@]12C[C@@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2 ZINC000095598713 KG Annotated Anodyne COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095598719 KG Annotated Mild COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1 ZINC000095598799 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@H]1CN(C)Cc1ccccc1 ZINC000095598849 KG Annotated Mild COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1 ZINC000095598919 KG Annotated Anodyne COCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000095598973 KG Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095598979 KG Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OCC)CCCC=C3N(Cc3ccccc3)C2=O)CC1 ZINC000095599021 KG Annotated Anodyne COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095599063 KG Annotated Mild COC(=O)[C@]12CCCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2 ZINC000095599132 KG Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCC3CCCCC3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000095599197 KG Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2 ZINC000095599338 KG Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OC)CC(C)(C)CC=C3N(Cc3ccco3)C2=O)CC1 ZINC000095599372 KG Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1 ZINC000095599401 KG Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1CCc1ccccc1 ZINC000095599503 KG Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095599513 KG Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@@H]1O2 ZINC000095599556 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@H](CO)[C@@H]2O3)c1 ZINC000095599563 KG Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCc3ccc(O)cc3)C(=O)C2=O)N(CC2CCCCC2)C1=O ZINC000095599580 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095599746 KG Annotated Mild COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095599764 KG Annotated Anodyne CCCCCCN1CCN([C@@H]2CN(Cc3cn(Cc4cccc(C(F)(F)F)c4)nn3)S(=O)(=O)C2)CC1 ZINC000095599773 KG Annotated Anodyne CCCCCCN1CCN([C@H]2CN(Cc3cn(Cc4cccc(C(F)(F)F)c4)nn3)S(=O)(=O)C2)CC1 ZINC000095599774 KG Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@H](CO)[C@H]1O2 ZINC000095599847 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccc1F ZINC000095599894 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1ccccc1 ZINC000095600040 KG Annotated Mild CC(C)C[C@H]1CN([C@@H](CC(C)C)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccc(O)cc2)C(=O)C(=O)N1CCc1ccccc1 ZINC000095600096 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCOCC2)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O ZINC000095600185 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095600210 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O ZINC000095600258 KG Annotated Mild COC(=O)[C@]12CCCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2 ZINC000095600295 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C ZINC000095600397 KG Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OC)CC(C)(C)CC=C3N(Cc3ccc4c(c3)OCO4)C2=O)CC1 ZINC000095600409 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095600455 KG Annotated Mild CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095600752 KG Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2CCc2ccccc2)C(=O)C(=O)N1Cc1ccccc1 ZINC000095600836 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@H](OC(=O)Nc4cccs4)[C@@]3(O)C2)cc1 ZINC000095600840 KG Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095600852 KG Annotated Anodyne CCOC(=O)[C@]12CCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCSCC1)C2 ZINC000095600867 KG Annotated Anodyne CCOC1=C2[C@H](c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000095600876 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095600909 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C ZINC000095600981 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](C(C)C)C2=O)nn1 ZINC000095601300 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](C(C)C)C2=O)nn1 ZINC000095601301 KG Annotated Anodyne COC(=O)Cn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(OC)cc3)(C(=O)OC)[C@@H]21 ZINC000095601337 KG Annotated Anodyne CCN1C(=O)[C@H]2CC(=O)[C@@H]3[C@@H](CN(S(=O)(=O)c4ccccc4C)[C@H]3c3ccc(Cl)cc3)[C@H]2C1=O ZINC000095601364 KG Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(Br)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095601956 KG Annotated Anodyne COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]1CO2 ZINC000095601986 KG Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095602005 KG Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095602060 KG Annotated Anodyne C#CCN(C[C@@H]1[C@@H](OC(=O)NC2CC2)[C@@H](OC(=O)NC2CC2)CN(C(=O)OC(C)C)N1C(=O)OC(C)C)S(=O)(=O)c1ccc(C)cc1 ZINC000095602301 KG Annotated Mild COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccccc1)CC31CN(S(=O)(=O)c2cccs2)C1 ZINC000095602304 KG Annotated Anodyne COCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(Cc2ccc3c(c2)OCO3)C1=O ZINC000095602337 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O ZINC000095602357 KG Annotated Mild Cc1ccc(S(=O)(=O)N2C[C@@H](C)[C@]3(C2)[C@H](O)[C@H](OC(=O)NCc2ccco2)C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 ZINC000095602391 KG Annotated Anodyne COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccn2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095602697 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O ZINC000095602715 KG Annotated Mild CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OC)CCCCC=C3N(CCc3ccc(OC)c(OC)c3)C2=O)CC1 ZINC000095602728 KG Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OC)CCCCC=C3N(Cc3ccc4c(c3)OCO4)C2=O)CC1 ZINC000095602754 KG Annotated Anodyne CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OCC)CCCC=C3N(CCc3ccc(OC)c(OC)c3)C2=O)CC1 ZINC000095603047 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1F ZINC000095603062 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccccc4F)O[C@H](CO)[C@H]2O3)c1 ZINC000095603068 KG Annotated Anodyne CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095603075 KG Annotated Mild CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3)n2/N=C/c2cc(Br)ccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095603232 KG Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095603367 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)CC1CCOCC1 ZINC000095603374 KG Annotated Mild CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCc2ccccc2)C(=O)C(=O)N1Cc1ccccc1 ZINC000095603396 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095603406 KG Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095603421 KG Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095603740 KG Annotated Mild COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095603758 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3)n2/N=C/c2cc(Cl)ccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095603874 KG Annotated Mild COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095604070 KG Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095604095 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@H]1CN(C)Cc1ccccc1 ZINC000095604106 KG Annotated Mild Cc1ccc(S(=O)(=O)N2C[C@@H](C)[C@]3(C2)[C@H](O)[C@H](OC(=O)NC2CCCC2)C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 ZINC000095604112 KG Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095604340 KG Annotated Anodyne O=C1NC[C@@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C(=O)C2=O)N(Cc2ccccc2)C1=O ZINC000095604348 KG Annotated Anodyne COC(=O)[C@@]12C[C@@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2 ZINC000095604590 KG Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2Cc2ccccc2)C(=O)C(=O)N1CCc1ccccc1 ZINC000095604599 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3O)n2/N=C/c2cc(Br)ccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095604800 KG Annotated Mild COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NC4CCCCC4)O[C@@H](CO)[C@H]2O3)c1 ZINC000095604848 KG Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccncc1 ZINC000095604866 KG Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1Cc1ccccc1 ZINC000095604915 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095604922 KG Annotated Mild CC(=O)N1CCN(CCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1 ZINC000095604927 KG Annotated Anodyne CCN1C(=O)[C@H]2CC(=O)[C@@H]3[C@@H](CN(S(=O)(=O)c4ccc(C)cc4)[C@H]3c3ccccc3Cl)[C@H]2C1=O ZINC000095605082 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4cccc(N(C)C)c4)cc3)[C@H](CC(C)C)C2=O)nn1 ZINC000095605092 KG Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4cccc(N(C)C)c4)cc3)[C@@H](CC(C)C)C2=O)nn1 ZINC000095605093 KG Annotated Anodyne O=C1NC[C@H](CCCCN2C[C@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)C2=O)N(CCc2ccccc2)C1=O ZINC000095605119 KG Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@@H]2CNC(=O)C(=O)N2Cc2ccccc2)C(=O)C(=O)N1CC1CCCCC1 ZINC000095605125 KG Annotated Anodyne CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CC2CCCCC2)C(=O)C(=O)N1CCc1ccccc1 ZINC000095605161 KG Annotated Anodyne COC(=O)[C@@]12C[C@@H](CC(=O)NCCCN3CCCC3=O)C(=O)N(Cc3ccc4c(c3)OCO4)C1=CCC(C)(C)C2 ZINC000095605366 KG Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095605388 KG Annotated Anodyne COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095605416 KG Annotated Mild COC(=O)[C@@]12C[C@@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2 ZINC000095605473 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3O)n2/N=C/c2cc(Cl)ccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095605494 KG Annotated Mild CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095605660 KG Annotated Anodyne COC(=O)[C@]12CCCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCSCC1)C2 ZINC000095605749 KG Annotated Anodyne C[C@@]1(Cc2ccc(P(=O)(O)O)cc2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC(=O)[C@H](CC(N)=O)NC1=O ZINC000095606392 KG Annotated Anodyne C[C@@]1(Cc2ccc(P(=O)(O)O)cc2)NC(=O)C[C@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC(=O)[C@H](CC(N)=O)NC1=O ZINC000095606393 KG Annotated Anodyne CCCc1nnc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4ccc(Cl)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1 ZINC000095606562 KG Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)CCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1 ZINC000095606640 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5ccc(cc5)C/C=C/CCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@H]12)C3(C)C ZINC000095606667 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5ccc(cc5)C/C=C/CCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]12)C3(C)C ZINC000095606668 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)CCCC/C=C\CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@H]12)C3(C)C ZINC000095606683 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)CCCC/C=C\CCCCC(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O4)[C@@H]12)C3(C)C ZINC000095606684 KG Annotated Anodyne CCCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)OCc3ccccc3)[C@@H]3[C@H](C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O ZINC000095606741 KG Annotated Anodyne CCCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)OCc3ccccc3)[C@@H]3[C@@H](C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O ZINC000095606743 KG Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCS2)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1 ZINC000095606792 KG Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 ZINC000095606793 KG Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 ZINC000095606794 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCc2ccccc2)/C=C/C(C)=C/[C@H]1CO ZINC000095606819 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCc2ccccc2)/C=C/C(C)=C/[C@@H]1CO ZINC000095606820 KG Annotated Mild CCC[C@H](NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095606821 KG Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095606822 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=N/O)/C=C/C(C)=C/[C@H]1CO ZINC000095606847 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=N/O)/C=C/C(C)=C/[C@@H]1CO ZINC000095606848 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCCOc2ccccc2)/C=C/C(C)=C/[C@H]1CO ZINC000095606853 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCCOc2ccccc2)/C=C/C(C)=C/[C@@H]1CO ZINC000095606854 KG Annotated Mild CCC[C@H](NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095606866 KG Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095606867 KG Annotated Anodyne CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN[C@@H](CN[C@H](CN)Cc1ccc(O)cc1)[C@@H](C)O)Cc1ccc(O)cc1)Cc1ccc(O)cc1 ZINC000095606927 KG Annotated Anodyne CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1OCC#CCCc1ccc(O)c(C(N)=O)c1 ZINC000095607658 KG Annotated Mild CC[C@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](O)[C@](C)(OC(C)=O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C ZINC000095607765 KG Annotated Anodyne CC[C@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]1(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C ZINC000095607794 KG Annotated Anodyne CC[C@@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]1(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C ZINC000095607795 KG Annotated Anodyne CC[C@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C ZINC000095607820 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC[C@H]5O[C@H]6C[C@@]7(C)O[C@@]8(C)[C@@H](O)C[C@H](CCCO)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@]4(C)C[C@]3(C)O[C@@H]2CC[C@@H]1OC(C)=O ZINC000095607943 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)CNC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000095607968 KG Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)CNC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000095607969 KG Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095608433 KG Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCCCC(=O)O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095608492 KG Annotated Clean CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000095608575 KG Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000095608576 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000095608592 KG Annotated Mild CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000095608593 KG Annotated Anodyne C/C=C/CN1C(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(OC)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]1C ZINC000095608928 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO ZINC000095608938 KG Annotated Mild C=C(C)CN1C(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(OC)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]1C ZINC000095609573 KG Annotated Mild COc1cc2c(cc1O)CCN[C@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@@H]21)N3C)OCO4 ZINC000095609814 KG Annotated Clean C[C@H]1O[C@@H](C[C@@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@H]1O ZINC000095610169 KG Annotated Anodyne C[C@@H]1O[C@@H](C[C@@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@H]1O ZINC000095610170 KG Annotated Anodyne C[C@H]1O[C@@H](C[C@@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000095610171 KG Annotated Anodyne C[C@@H]1O[C@@H](C[C@@H](C(=O)NCCc2ccccc2)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000095610172 KG Annotated Anodyne C[C@H]1O[C@@H](CC(=O)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@@H](O)[C@@H](O)[C@H]1O ZINC000095610206 KG Annotated Anodyne C[C@@H]1O[C@@H](CC(=O)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@@H](O)[C@@H](O)[C@H]1O ZINC000095610207 KG Annotated Anodyne C[C@H]1O[C@@H](CC(=O)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000095610208 KG Annotated Anodyne C[C@@H]1O[C@@H](CC(=O)N(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)NCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000095610209 KG Annotated Anodyne CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCS)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000095610418 KG Annotated Anodyne CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@H](CO)Cc1ccccc1 ZINC000095610504 KG Annotated Anodyne C/C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095610558 KG Annotated Anodyne C/C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095610559 KG Annotated Anodyne C/C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095610560 KG Annotated Anodyne C/C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095610561 KG Annotated Anodyne CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@@H](CO)Cc1ccccc1 ZINC000095610693 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]12)C3(C)C ZINC000095610781 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]21)C3(C)C ZINC000095610782 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@@H]12)C3(C)C ZINC000095610783 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)[C@@H]4OC(=O)O[C@]4([C@@H](Oc4ccccc4)[C@H]21)C3(C)C ZINC000095610784 KG Annotated Anodyne CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(=O)N=c1[nH]c2ccccc2[nH]1 ZINC000095610826 KG Annotated Anodyne CCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095610934 KG Annotated Anodyne CCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095610935 KG Annotated Anodyne CCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095610936 KG Annotated Anodyne CCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@@H]1C(C)=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@@H]4OC[C@@]4(OC(C)=O)[C@H]3[C@H](Oc3ccccc3)[C@@]3(OC(=O)O[C@@H]13)C2(C)C ZINC000095610937 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@@H]3C[C@@](O)([C@H](C)OC(=O)CCC/C=C/CCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000095611089 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@H]3C[C@@](O)([C@H](C)OC(=O)CCC/C=C/CCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000095611090 KG Annotated Anodyne C=CCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@](O)([C@H](C)OC(=O)CCC=C)C(C)(C)C([C@@H](O)C(=O)[C@@]2(C)C[C@]3(OC(C)=O)CO[C@@H]3C[C@@H]2O)=C1C ZINC000095611101 KG Annotated Mild C=CCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]1C[C@@](O)([C@H](C)OC(=O)CCC=C)C(C)(C)C([C@@H](O)C(=O)[C@@]2(C)C[C@]3(OC(C)=O)CO[C@@H]3C[C@@H]2O)=C1C ZINC000095611102 KG Annotated Mild CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@@H]3C[C@@](O)([C@H](C)OC(=O)CCC/C=C\CCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000095611114 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@@H]3C[C@@](O)([C@H](C)OC(=O)CCCCCCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000095611125 KG Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@H]3C[C@@](O)([C@H](C)OC(=O)CCCCCCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 ZINC000095611126 KG Annotated Anodyne CC[C@]1(OC(C)=O)[C@H](O)C[C@H](O)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H]4C[C@@](O)([C@@H](OC(=O)c5cccc(c5)CCCOC(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O4)[C@@H]21)C3(C)C ZINC000095611196 KG Annotated Anodyne CC[C@]1(OC(C)=O)[C@H](O)C[C@H](O)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H]4C[C@](O)([C@@H](OC(=O)c5cccc(c5)CCCOC(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O4)[C@@H]21)C3(C)C ZINC000095611197 KG Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095612400 KG Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095612401 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCCOc2ccccc2)/C=C/C(C)=C/[C@H]1CO ZINC000095612795 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCCOc2ccccc2)/C=C/C(C)=C/[C@@H]1CO ZINC000095612796 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCc2ccccc2)/C=C/C(C)=C/[C@H]1CO ZINC000095612880 KG Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCc2ccccc2)/C=C/C(C)=C/[C@@H]1CO ZINC000095612881 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO ZINC000095613386 KG Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000095614376 KG Annotated Mild CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3cccc(c3)CCCCOC(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C ZINC000095614481 KG Annotated Anodyne CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2nnc(-c3ccccc3)o2)C(=O)N[C@H]2CCOC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1 ZINC000095614701 KG Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H](COC(=O)CCC(=O)[C@@H](OC(C)=O)CCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O2)[C@H]1OC(=O)/C=C/c1ccccc1 ZINC000095614806 KG Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@@H]1C[C@@H]2[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1 ZINC000095614903 KG Annotated Anodyne C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c2ccccn2)C(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C ZINC000095615068 KG Annotated Mild CC(=O)O[C@@H]1C[C@]2(C)C3=CC[C@]4(C)[C@H]5[C@@H]6C[C@@H](C(C)C)[C@@]5(CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO6 ZINC000095615156 KG Annotated Anodyne C#CCCC[C@@H](O)[C@@H](C)[C@@H]1C/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@H]([C@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)O1 ZINC000095615295 KG Annotated Mild O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[nH]2)c1)c1cc(I)cc(C(=O)N2COC[C@@H]2c2ccccc2)n1 ZINC000095615793 KG Annotated Anodyne C/C=C(\C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C ZINC000095615818 KG Annotated Anodyne CC[C@H](O)C[C@@H]1CN(C=O)CCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C=O)[C@H]2[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C1 ZINC000095615908 KG Annotated Anodyne C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4ccc(c(Cl)c4)O[C@@H]4C#C/C=C/3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)c2NC1=O ZINC000095616269 KG Annotated Mild COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)(O)CP(=O)(O)O)ccc3OP(=O)(O)O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000095617128 KG Annotated Anodyne COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)(O)CP(=O)(O)O)ccc3OP(=O)(O)O)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000095617129 KG Annotated Anodyne C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]23CC[C@]1(C)OC3=O ZINC000095617267 KG Annotated Anodyne CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1nc2c3cnn(-c4ncnc5sc6c(c45)-c4ccccc4CC6)c3ncn2n1 ZINC000095617280 KG Annotated Anodyne C[C@H](SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1cccc(COC(=O)CNC(=O)[C@@H](C)SC(=O)c2ccccc2)n1 ZINC000095627844 KG Annotated Anodyne C[C@@H](SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1cccc(COC(=O)CNC(=O)[C@@H](C)SC(=O)c2ccccc2)n1 ZINC000095627845 KG Annotated Anodyne C[C@H](SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1cccc(COC(=O)CNC(=O)[C@H](C)SC(=O)c2ccccc2)n1 ZINC000095627846 KG Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@@H]21)[C@@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@H]21 ZINC000095627967 KG Annotated Mild in-vitro C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4ccc(c(Cl)c4)O[C@@H]4C#C/C=C/3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@H](N(C)C)[C@H](O)[C@@H]3O)c2NC1=O ZINC000095629608 KG Annotated Mild in-vitro C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4ccc(c(Cl)c4)O[C@@H]4C#C/C=C/3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@H](O)[C@@H]3O)c2NC1=O ZINC000095629609 KG Annotated Mild in-vitro C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4ccc(c(Cl)c4)O[C@@H]4C#C/C=C/3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@H](N(C)C)[C@@H](O)[C@@H]3O)c2NC1=O ZINC000095629610 KG Annotated Mild in-vitro C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4ccc(c(Cl)c4)O[C@@H]4C#C/C=C/3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@@H]3O)c2NC1=O ZINC000095629611 KG Annotated Mild in-vitro C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc2ccccc12 ZINC000095660924 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000095661001 KG Annotated Anodyne CN(C)CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)Nc3cccc(Cl)c3)O[C@@H]1CO2 ZINC000095661052 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1 ZINC000095661064 KG Annotated Anodyne C/C=C/c1ccc([C@H]2[C@H](CO)N(S(=O)(=O)Cc3ccccc3)C23CN(C(=O)C2CCOCC2)C3)cc1 ZINC000095661226 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CCOCC1)CC31CN(C(=O)c2cccc(F)c2)C1 ZINC000095661665 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C ZINC000095661717 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12 ZINC000095661755 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CCN(C(=O)c2ccncc2)CC1 ZINC000095662160 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CN(C(=O)Nc2cccc(F)c2)C1 ZINC000095662479 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4ccccc4F)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095662525 KG Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21 ZINC000095662747 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CCN(C(=O)c2ccncc2)CC1 ZINC000095663197 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CN(Cc2cccc(F)c2)C1 ZINC000095663457 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(Cc2ccccc2)CC1 ZINC000095663681 KG Annotated Anodyne CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095664109 KG Annotated Mild COc1ccc(S(=O)(=O)N2CC3(CN(Cc4ccncc4)[C@@H](CO)c4[nH]c5cc(OC)ccc5c43)C2)cc1 ZINC000095664205 KG Annotated Anodyne COCC(=O)N1CCC2(CC1)CN(Cc1cccc(OC)c1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095664478 KG Annotated Anodyne CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095664599 KG Annotated Mild COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccccc1)CC31CN(S(=O)(=O)c2cccs2)C1 ZINC000095664721 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1 ZINC000095665102 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C ZINC000095665152 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCCCC1)CC31CN(C(=O)c2ccncc2)C1 ZINC000095665197 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CCN(C(=O)c2ccncc2)CC1 ZINC000095665748 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCCCC1)CC31CCN(C(=O)CN(C)C)CC1 ZINC000095665936 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCCCC1)CC31CCN(C(=O)CN(C)C)CC1 ZINC000095665938 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095666034 KG Annotated Anodyne COc1ccc(CN2CC3(CN(C(=O)Cc4ccncc4)C3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)cc1 ZINC000095666276 KG Annotated Anodyne COc1ccc(CN2CC3(CN(C(=O)Cc4ccncc4)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)cc1 ZINC000095666279 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(CC2CCCC2)CC1 ZINC000095666379 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(CC2CCCC2)CC1 ZINC000095666458 KG Annotated Anodyne C/C=C/c1ccc([C@@H]2[C@H](CO)N(S(=O)(=O)Cc3ccccc3)C23CN(C(=O)C2CCOCC2)C3)cc1 ZINC000095668617 KG Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095677463 KG Annotated Anodyne O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095677464 KG Annotated Anodyne O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095677465 KG Annotated Anodyne O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095677466 KG Annotated Anodyne O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095677467 KG Annotated Anodyne O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095677468 KG Annotated Anodyne O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095677469 KG Annotated Anodyne O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095677470 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C ZINC000095679278 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(CC2CCOCC2)C[C@H]1C ZINC000095679279 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C ZINC000095679428 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2OC[C@@H](C)N(C(C)=O)C[C@H]1C ZINC000095679996 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)Cc2cccnc2)[C@@H](C)CO3)c1 ZINC000095680034 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)Cc2cccnc2)[C@@H](C)CO3)c1 ZINC000095680036 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)Cc2cccnc2)[C@H](C)CO3)c1 ZINC000095680038 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)Cc2cccnc2)[C@@H](C)CO3)c1 ZINC000095680039 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)Cc2cccnc2)[C@H](C)CO3)c1 ZINC000095680041 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)Cc2cccnc2)[C@@H](C)CO3)c1 ZINC000095680042 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)Cc2cccnc2)[C@H](C)CO3)c1 ZINC000095680043 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C ZINC000095680095 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C ZINC000095680096 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C ZINC000095680097 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C ZINC000095680098 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C ZINC000095680099 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@H]1C ZINC000095680100 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C ZINC000095680102 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@H]1C ZINC000095680103 KG Annotated Anodyne COc1cccc(CN2C[C@@H](C)[C@H](OC)CN(C)C(=O)c3cc(NS(=O)(=O)c4cn(C)cn4)ccc3OC[C@H]2C)c1 ZINC000095680106 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095680249 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C ZINC000095680250 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C ZINC000095680251 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095680252 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095680253 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095680254 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C ZINC000095680255 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095680256 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C ZINC000095680257 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095680259 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095680260 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C ZINC000095680357 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C ZINC000095680358 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C ZINC000095680360 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C ZINC000095680363 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C ZINC000095680364 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C ZINC000095680367 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C ZINC000095680369 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C ZINC000095680370 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C ZINC000095680515 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C ZINC000095680516 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C ZINC000095680517 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C ZINC000095680518 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@H]1C ZINC000095680520 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C ZINC000095680521 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H](C)N(Cc2ccccn2)C[C@@H]1C ZINC000095680523 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C ZINC000095680525 KG Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)Cc1cccnc1)[C@H](C)CO2 ZINC000095680558 KG Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Cc1ccccn1)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095680622 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(S(=O)(=O)c2ccccc2)C[C@H]1C ZINC000095680624 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095680626 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095680627 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095680628 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095680629 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(Cc2nccs2)C[C@@H]1C ZINC000095680630 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095680631 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C ZINC000095680633 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO2 ZINC000095680845 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@@H](C)CO2 ZINC000095680878 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2 ZINC000095680879 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1cccc(F)c1)[C@@H](C)CO2 ZINC000095680880 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2 ZINC000095680881 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@@H](C)CO2 ZINC000095680882 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2 ZINC000095680883 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1cccc(F)c1)[C@@H](C)CO2 ZINC000095680884 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2 ZINC000095680885 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1F)[C@@H](C)CO2 ZINC000095681130 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1F)[C@H](C)CO2 ZINC000095681131 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1F)[C@@H](C)CO2 ZINC000095681132 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1F)[C@H](C)CO2 ZINC000095681133 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1F)[C@@H](C)CO2 ZINC000095681134 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1F)[C@H](C)CO2 ZINC000095681135 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1F)[C@@H](C)CO2 ZINC000095681136 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1F)[C@H](C)CO2 ZINC000095681137 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1OC)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095681139 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1OC)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095681140 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1OC)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095681142 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1OC)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095681143 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1OC)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095681145 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1OC)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095681146 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1OC)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095681148 KG Annotated Anodyne COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)NC(C)C)[C@H](C)CO3)cc1 ZINC000095686789 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H]1C ZINC000095686856 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H]1C ZINC000095686857 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H]1C ZINC000095686858 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H]1C ZINC000095686859 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H]1C ZINC000095686860 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H]1C ZINC000095686861 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H]1C ZINC000095686862 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095687051 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095687052 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095687053 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095687054 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095687055 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095687056 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095687057 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H]1C ZINC000095687135 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H]1C ZINC000095687136 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H]1C ZINC000095687137 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H]1C ZINC000095687138 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H]1C ZINC000095687139 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H]1C ZINC000095687140 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H]1C ZINC000095687141 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccccc1F)[C@@H](C)CO2 ZINC000095687253 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2 ZINC000095687254 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@@H](C)CO2 ZINC000095687255 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2 ZINC000095687256 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccccc1F)[C@@H](C)CO2 ZINC000095687257 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2 ZINC000095687258 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)c1ccccc1F)[C@@H](C)CO2 ZINC000095687259 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)c1ccccc1F)[C@H](C)CO2 ZINC000095687260 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095687871 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095687872 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095687873 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095687874 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095687875 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095687876 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095687877 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H]1C ZINC000095687902 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]1C ZINC000095687903 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H]1C ZINC000095687904 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]1C ZINC000095687905 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H]1C ZINC000095687906 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]1C ZINC000095687907 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H]1C ZINC000095687908 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]1C ZINC000095687909 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(S(=O)(=O)c2ccccc2)C[C@H]1C ZINC000095688515 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CN(C)C)cc2OC[C@@H](C)N(C(=O)C2CCCCC2)C[C@H]1C ZINC000095688525 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]1C ZINC000095688623 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]1C ZINC000095688624 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]1C ZINC000095688625 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]1C ZINC000095688626 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]1C ZINC000095688627 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]1C ZINC000095688628 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C ZINC000095688656 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C ZINC000095688657 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@@H]1C ZINC000095688658 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@H]1C ZINC000095688659 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C ZINC000095688660 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@H]1C ZINC000095688661 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(F)c2)C[C@H]1C ZINC000095688662 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095688929 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095688930 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095688931 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095688932 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095688933 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C ZINC000095688934 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095688935 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2OC[C@@H](C)N(C(=O)NC(C)C)C[C@H]1C ZINC000095688936 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]1C ZINC000095688939 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1OC)[C@@H](C)CO2 ZINC000095689034 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1OC)[C@H](C)CO2 ZINC000095689036 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccc1OC)[C@@H](C)CO2 ZINC000095689038 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1OC)[C@H](C)CO2 ZINC000095689040 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1OC)[C@H](C)CO2 ZINC000095689042 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1ccccc1OC)[C@@H](C)CO2 ZINC000095689044 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1OC)[C@@H](C)CO2 ZINC000095689046 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(Cc1ccccc1OC)[C@H](C)CO2 ZINC000095689048 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095689050 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095689052 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095689054 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095689056 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095689058 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095689060 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C ZINC000095689153 KG Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Cc1cccnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095689155 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095689217 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095689219 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095689221 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1F)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095689223 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)c1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095689225 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095689227 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095689229 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095689472 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095689474 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095689476 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095689479 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095689480 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095689482 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095689484 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C ZINC000095689486 KG Annotated Anodyne COc1cccc(CN2C[C@@H](C)[C@H](OC)CN(C)C(=O)c3ccc(NS(=O)(=O)c4cn(C)cn4)cc3OC[C@H]2C)c1 ZINC000095689917 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H](C)[C@@H](OC)CN(C)C3=O)c1 ZINC000095690380 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@H](C)[C@H](OC)CN(C)C3=O)c1 ZINC000095690383 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@@H](C)[C@@H](OC)CN(C)C3=O)c1 ZINC000095690385 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@H](C)[C@H](OC)CN(C)C3=O)c1 ZINC000095690387 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@@H](C)[C@@H](OC)CN(C)C3=O)c1 ZINC000095690389 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)Cc2cccnc2)C[C@@H](C)[C@H](OC)CN(C)C3=O)c1 ZINC000095690391 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)Nc1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095690408 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095690613 KG Annotated Anodyne CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)Cc1ccccn1)[C@H](C)CO2 ZINC000095690641 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C ZINC000095691425 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C ZINC000095691436 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C ZINC000095691451 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C ZINC000095691515 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C ZINC000095691551 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@H]1C ZINC000095691572 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H]1C ZINC000095691610 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1C ZINC000095691617 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1C ZINC000095691622 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C ZINC000095691724 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C ZINC000095691725 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@H]1C ZINC000095691734 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1C ZINC000095691756 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H]1C ZINC000095691798 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@H]1C ZINC000095691824 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C ZINC000095691867 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C ZINC000095691908 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C ZINC000095692008 KG Annotated Anodyne COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@@H](C)N(C(=O)NC(C)C)C[C@@H](C)[C@H](OC)CN(C)C3=O)cc1 ZINC000095692074 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H]1C ZINC000095692143 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H]1C ZINC000095692233 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H]1C ZINC000095692371 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@H]1C ZINC000095692475 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C ZINC000095692584 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C ZINC000095692640 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C ZINC000095692746 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C ZINC000095692774 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095692787 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2OC[C@@H](C)N(C(C)=O)C[C@H]1C ZINC000095692863 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095692915 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C ZINC000095693015 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C ZINC000095693039 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095693063 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C ZINC000095693110 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095693211 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccc(F)c1)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095693563 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccc(F)c1)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095693714 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccc(F)c1)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095693800 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccc(F)c1)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095693840 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccc(F)c1)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095693842 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CN(C)C)ccc2OC[C@@H](C)N(Cc2ccccc2F)C[C@H]1C ZINC000095693852 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccc(F)c1)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095693948 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1 ZINC000095699132 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1 ZINC000095699146 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc2cn(nn2)CCCC1=O ZINC000095699147 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1 ZINC000095699150 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCc2cn(nn2)CCCC1=O ZINC000095699162 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(C)(C)C)cc2)OCc2cn(nn2)CCCC1=O ZINC000095699168 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095699444 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095699445 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095699446 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095699447 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095699448 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O ZINC000095699449 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095699450 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095699609 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095699610 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095699611 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095699612 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O ZINC000095699613 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095699614 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccccn1 ZINC000095699806 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccccn1 ZINC000095699807 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccn2)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O ZINC000095699808 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccccn1 ZINC000095699809 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccccn1 ZINC000095699810 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccn2)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O ZINC000095699811 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccccn1 ZINC000095699812 KG Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccn2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095700038 KG Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccn2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095700039 KG Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccn2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095700040 KG Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccn2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095700041 KG Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccn2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095700042 KG Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccn2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095700043 KG Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700205 KG Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700206 KG Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700207 KG Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700208 KG Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700209 KG Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)S(=O)(=O)c2ccccc2F)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095700361 KG Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)S(=O)(=O)c2ccccc2F)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095700362 KG Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)S(=O)(=O)c2ccccc2F)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095700363 KG Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)S(=O)(=O)c2ccccc2F)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095700364 KG Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)S(=O)(=O)c2ccccc2F)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095700365 KG Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)S(=O)(=O)c2ccccc2F)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095700366 KG Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)S(=O)(=O)c2ccccc2F)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095700367 KG Annotated Mild COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700376 KG Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700377 KG Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700378 KG Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700379 KG Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095700380 KG Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700381 KG Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095700382 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095701094 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095701095 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095701096 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095701097 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095701098 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095701099 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095701100 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095701101 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095701102 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095701103 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095701104 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095701105 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095701106 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095701107 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095701108 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095701109 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095701808 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095701809 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O ZINC000095701810 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095701811 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095701812 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O ZINC000095701813 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095701814 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702034 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702035 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095702036 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702037 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702038 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702039 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095702040 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702041 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702222 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702223 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(Br)ccc2S1(=O)=O ZINC000095702224 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702225 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702226 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702227 KG Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702420 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702421 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702422 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702423 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702424 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702425 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702426 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702427 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)CC1CC1 ZINC000095702530 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)CC1CC1 ZINC000095702531 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O ZINC000095702532 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)CC1CC1 ZINC000095702533 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O ZINC000095702534 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702596 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#Cc3ccncc3)ccc2S1(=O)=O ZINC000095702597 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702598 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702599 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#Cc3ccncc3)ccc2S1(=O)=O ZINC000095702600 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 ZINC000095702601 KG Annotated Mild Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095702654 KG Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095702655 KG Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095702656 KG Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095702657 KG Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095702658 KG Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095702659 KG Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095702660 KG Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095702661 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095702871 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095702872 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O ZINC000095702873 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095702874 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095702875 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095702876 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O ZINC000095702877 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1 ZINC000095702878 KG Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095702938 KG Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095702939 KG Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095702940 KG Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095702941 KG Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095702942 KG Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095702943 KG Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095702944 KG Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095702945 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702983 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702984 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702985 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702986 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702987 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702988 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095702989 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095702990 KG Annotated Mild CCCN(C)C[C@@H]1Oc2cc(C#Cc3ccc(OC)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095703306 KG Annotated Mild CCCN(C)C[C@H]1Oc2cc(C#Cc3ccc(OC)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095703307 KG Annotated Mild CCCN(C)C[C@H]1Oc2cc(C#Cc3ccc(OC)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095703308 KG Annotated Mild CCCN(C)C[C@@H]1Oc2cc(C#Cc3ccc(OC)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095703309 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@H]1CN(C)Cc1ccccc1 ZINC000095703381 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1ccccc1 ZINC000095703382 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O ZINC000095703383 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1ccccc1 ZINC000095703384 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095703418 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095703419 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O ZINC000095703420 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095703421 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095703422 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095703423 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O ZINC000095703424 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095703425 KG Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)CC2CCOCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095703458 KG Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)CC2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095703459 KG Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)CC2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095703460 KG Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)CC2CCOCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095703461 KG Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)CC2CCOCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095703462 KG Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)CC2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095703463 KG Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)CC2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095703464 KG Annotated Anodyne COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)CC2CCOCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095703465 KG Annotated Anodyne CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2 ZINC000095703517 KG Annotated Mild CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CCN1CCCCC1)O2 ZINC000095703518 KG Annotated Mild CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2 ZINC000095703519 KG Annotated Mild CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CCN1CCCCC1)O2 ZINC000095703520 KG Annotated Mild CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CCN1CCCCC1)O2 ZINC000095703521 KG Annotated Mild CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2 ZINC000095703522 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1cccc(F)c1 ZINC000095703643 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1cccc(F)c1 ZINC000095703644 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(F)c2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O ZINC000095703645 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1cccc(F)c1 ZINC000095703646 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1cccc(F)c1 ZINC000095703647 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc(F)c2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O ZINC000095703648 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1cccc(F)c1 ZINC000095703649 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095708343 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095708344 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2cc(-c3ccccc3F)ccc2S1(=O)=O ZINC000095708345 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095708346 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095708347 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)Cc1cncnc1 ZINC000095708348 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc2cc(-c3ccccc3F)ccc2S1(=O)=O ZINC000095708349 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)Cc1cncnc1 ZINC000095708350 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095708413 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095708414 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O ZINC000095708415 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095708416 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095708417 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095708418 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O ZINC000095708419 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)CC1CC1 ZINC000095708480 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)CC1CC1 ZINC000095708481 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O ZINC000095708482 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)CC1CC1 ZINC000095708483 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095708625 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095708626 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(-c3ccncc3)ccc2S1(=O)=O ZINC000095708627 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095708628 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095708629 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095708630 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(-c3ccncc3)ccc2S1(=O)=O ZINC000095708631 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095708632 KG Annotated Anodyne CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095708889 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095708890 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095708891 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095708892 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095708893 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095708894 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095708895 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095708896 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)c1cccnc1 ZINC000095709082 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C(=O)c1cccnc1 ZINC000095709083 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccnc2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O ZINC000095709084 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)c1cccnc1 ZINC000095709085 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C(=O)c1cccnc1 ZINC000095709086 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)c1cccnc1 ZINC000095709087 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccnc2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O ZINC000095709088 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C(=O)c1cccnc1 ZINC000095709089 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709090 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709091 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709092 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709093 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709094 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709095 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095709096 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095709097 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095709398 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095709399 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(-c3cccnc3)ccc2S1(=O)=O ZINC000095709400 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095709401 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095709717 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O ZINC000095709719 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095709721 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095709723 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095709725 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O ZINC000095709726 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095709728 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095709730 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095710323 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cncnc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095710325 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cncnc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095710327 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095710329 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095710330 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095710333 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095710335 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccc(F)cc1 ZINC000095710802 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1 ZINC000095710804 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(F)cc2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095710806 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccc(F)cc1 ZINC000095710808 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1 ZINC000095710810 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccc(F)cc1 ZINC000095710812 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095710814 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1 ZINC000095710816 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)c1ccccn1 ZINC000095711494 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)c1ccccn1 ZINC000095711496 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccn2)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O ZINC000095711498 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)c1ccccn1 ZINC000095711500 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)c1ccccn1 ZINC000095711502 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccn2)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O ZINC000095711504 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)c1ccccn1 ZINC000095711507 KG Annotated Mild CCCN(C)C[C@@H]1Oc2cc(C#Cc3ccccc3OC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095711707 KG Annotated Mild CCCN(C)C[C@H]1Oc2cc(C#Cc3ccccc3OC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095711709 KG Annotated Mild CCCN(C)C[C@H]1Oc2cc(C#Cc3ccccc3OC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095711711 KG Annotated Mild CCCN(C)C[C@@H]1Oc2cc(C#Cc3ccccc3OC)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095711713 KG Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095712458 KG Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095712461 KG Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095712463 KG Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095712465 KG Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095712469 KG Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095712472 KG Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095712475 KG Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095712478 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2cc(Br)ccc2S1(=O)=O ZINC000095713138 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 ZINC000095713141 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1 ZINC000095714979 KG Annotated Anodyne CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095715007 KG Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095715009 KG Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095715012 KG Annotated Mild CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095715014 KG Annotated Mild CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095715016 KG Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715660 KG Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095715663 KG Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715665 KG Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095715667 KG Annotated Mild CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095715669 KG Annotated Mild CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095715671 KG Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095716484 KG Annotated Anodyne CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095716486 KG Annotated Anodyne CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095716489 KG Annotated Anodyne CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095716491 KG Annotated Anodyne CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095716493 KG Annotated Anodyne CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095716494 KG Annotated Anodyne CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095716495 KG Annotated Anodyne CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095716496 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccccc1F ZINC000095717043 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2F)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095717045 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccccc1F ZINC000095717047 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccc1F ZINC000095717049 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccccc1F ZINC000095717051 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2F)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095717053 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccc1F ZINC000095717055 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F ZINC000095717316 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1F ZINC000095717318 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O ZINC000095717320 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F ZINC000095717321 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1F ZINC000095717323 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F ZINC000095717325 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2F)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O ZINC000095717327 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1F ZINC000095717329 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095726110 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1cccc(C(=O)O)c1 ZINC000095726113 KG Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095726116 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095726636 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095726638 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O ZINC000095726641 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095726644 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095726648 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095726652 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O ZINC000095726655 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095726658 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc2cc(Br)ccc2S1(=O)=O ZINC000095726937 KG Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095727145 KG Annotated Mild COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095727147 KG Annotated Mild COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095727152 KG Annotated Mild COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095727155 KG Annotated Mild COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095727158 KG Annotated Mild COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095727160 KG Annotated Mild COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095727162 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095727341 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095727345 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O ZINC000095727348 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095727351 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095727355 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095727358 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O ZINC000095727361 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 ZINC000095727364 KG Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095727595 KG Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095727598 KG Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095727602 KG Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095727605 KG Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095727608 KG Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095727612 KG Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095727615 KG Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095727618 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC1CCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095727914 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC1CCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095727918 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC1CCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095727921 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC1CCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095727924 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC1CCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095727928 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC1CCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095727931 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC1CCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095727934 KG Annotated Mild CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC1CCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095727937 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)c1ccccc1F ZINC000095728207 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1cccc(F)c1 ZINC000095730088 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1 ZINC000095730091 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095730096 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1cccc(F)c1 ZINC000095730099 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1 ZINC000095730102 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1cccc(F)c1 ZINC000095730104 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095730108 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1 ZINC000095730111 KG Annotated Mild CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095730560 KG Annotated Anodyne CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095730625 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCC2)Oc2cc(C#Cc3cccnc3)ccc2S1(=O)=O ZINC000095730662 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@H]1CN(C)CC1CCCC1 ZINC000095730677 KG Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095730687 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)CC1CCOCC1 ZINC000095730699 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)CC1CCOCC1 ZINC000095730708 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O ZINC000095730712 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)CC1CCOCC1 ZINC000095730787 KG Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095730798 KG Annotated Anodyne CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095730907 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)CC1CCOCC1 ZINC000095730988 KG Annotated Mild CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095731185 KG Annotated Anodyne CCCNC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095731198 KG Annotated Anodyne CCCNC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095731202 KG Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095731235 KG Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095731298 KG Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095731326 KG Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095731366 KG Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095731456 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 ZINC000095731632 KG Annotated Mild Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095731658 KG Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095731662 KG Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095731673 KG Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095731683 KG Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095731688 KG Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095731699 KG Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095731722 KG Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095731735 KG Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095731756 KG Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cncnc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095731866 KG Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095731925 KG Annotated Anodyne C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095731947 KG Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095731957 KG Annotated Anodyne COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095732005 KG Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cncnc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095732012 KG Annotated Anodyne Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095732019 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095732113 KG Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095732116 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095732127 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C(=O)c1ccncc1 ZINC000095732139 KG Annotated Mild COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095732157 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)c1ccncc1 ZINC000095732163 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O ZINC000095732167 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095732182 KG Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095732232 KG Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095732244 KG Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095732259 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095732292 KG Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095732355 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)CC1CC1 ZINC000095732594 KG Annotated Mild COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095732597 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095732605 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O ZINC000095732637 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C(=O)c1ccncc1 ZINC000095732677 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)c1ccncc1 ZINC000095732794 KG Annotated Mild COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095732816 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095732826 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)CC1CC1 ZINC000095732839 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O ZINC000095732894 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095732910 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C(=O)c1ccncc1 ZINC000095732913 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)c1ccncc1 ZINC000095733006 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)CC1CC1 ZINC000095733020 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCC1 ZINC000095733044 KG Annotated Anodyne COc1ccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccn2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095733064 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)NC1CCCC1 ZINC000095733066 KG Annotated Anodyne COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccn2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095733072 KG Annotated Mild COc1ccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccn2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095733076 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)NC1CCCC1 ZINC000095733153 KG Annotated Anodyne COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccn2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095733187 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCC1 ZINC000095733314 KG Annotated Anodyne COc1ccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccn2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095733418 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O ZINC000095733492 KG Annotated Anodyne COc1ccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)c2ccccn2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095733740 KG Annotated Mild COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccn2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095733746 KG Annotated Mild COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccn2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095733753 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C(=O)NC1CCCC1 ZINC000095733799 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCC2)Oc2cc(-c3cccnc3)ccc2S1(=O)=O ZINC000095733907 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCC1 ZINC000095733959 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 ZINC000095733991 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1 ZINC000095734076 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCC2)Oc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2S1(=O)=O ZINC000095734112 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@H]1CN(C)C(=O)C1CCC1 ZINC000095734253 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1 ZINC000095734483 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1 ZINC000095734582 KG Annotated Anodyne CCCN(C)C[C@H]1Oc2cc(C#Cc3cccc(OC)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095734691 KG Annotated Mild CCCN(C)C[C@H]1Oc2cc(C#Cc3cccc(OC)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095734813 KG Annotated Mild CCCN(C)C[C@@H]1Oc2cc(C#Cc3cccc(OC)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095735109 KG Annotated Mild CCCN(C)C[C@@H]1Oc2cc(C#Cc3cccc(OC)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095735114 KG Annotated Mild COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095735229 KG Annotated Mild COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCOCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095735235 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095735294 KG Annotated Mild COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095735304 KG Annotated Mild COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095735357 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095735376 KG Annotated Mild COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095735381 KG Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095735383 KG Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000095735395 KG Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095735412 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095735437 KG Annotated Mild COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095735443 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCOCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095735473 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O ZINC000095735477 KG Annotated Mild COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095735506 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccc(F)c2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095735533 KG Annotated Mild COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1 ZINC000095735538 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095735560 KG Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095735565 KG Annotated Mild COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095735578 KG Annotated Mild COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095735613 KG Annotated Mild COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1 ZINC000095735615 KG Annotated Mild COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095735618 KG Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095735623 KG Annotated Anodyne COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 ZINC000095735646 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095735671 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095735680 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095735684 KG Annotated Mild COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095735686 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCOCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095735694 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1 ZINC000095735697 KG Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1 ZINC000095735715 KG Annotated Mild COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095735717 KG Annotated Anodyne COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095735766 KG Annotated Anodyne COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCOCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095735769 KG Annotated Anodyne COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095735778 KG Annotated Mild CC[C@@]1(O)CCc2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@H](N(C)C)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O2)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000095749633 KG Annotated Anodyne C=CCOC(=O)[C@@H]1[C@@H](C(=O)N(C)C)N[C@@H](c2ccccc2Cl)[C@@]12C(=O)Nc1ccc(I)cc12 ZINC000095771868 KG Annotated Mild C=CCOC(=O)[C@@H]1[C@@H](C(=O)N(C)C)N[C@H](c2ccccc2Cl)[C@@]12C(=O)Nc1ccc(I)cc12 ZINC000095771869 KG Annotated Mild C=CCOC(=O)[C@H]1[C@@H](C(=O)N(C)C)N[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1ccc(I)cc12 ZINC000095771870 KG Annotated Mild C=CCOC(=O)[C@H]1[C@H](C(=O)N(C)C)N[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1ccc(I)cc12 ZINC000095771871 KG Annotated Mild C=CCOC(=O)[C@@H]1[C@@H](C(=O)N(C)C)N[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1ccc(I)cc12 ZINC000095771872 KG Annotated Mild C=CCOC(=O)[C@@H]1[C@H](C(=O)N(C)C)N[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1ccc(I)cc12 ZINC000095771873 KG Annotated Mild NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccccc2OCCO)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)O ZINC000095783702 KG Annotated Mild CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@@H]1OC(=O)Nc1ccc2c(c1)OCO2 ZINC000095783708 KG Annotated Anodyne CCCC(=O)N(CCc1c[nH]c2ccccc12)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O ZINC000095783749 KG Annotated Anodyne O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](N(Cc2ccco2)C(=O)Cc2ccccc2)C1 ZINC000095783760 KG Annotated Anodyne CC(=O)n1cc([C@H]2C=C(C(=O)N3CCN(C)CC3)O[C@@H](OCc3ccc(CO)cc3)C2)c2ccccc21 ZINC000095783975 KG Annotated Anodyne COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(N)=O ZINC000095784385 KG Annotated Mild C=CCCN(CC#C[C@H]1Oc2ccccc2S(=O)(=O)N2CCC[C@@H]12)S(=O)(=O)c1ccc(C)cc1 ZINC000095784404 KG Annotated Mild NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)O)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(OCCO)cc1 ZINC000095784710 KG Annotated Mild COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](C(N)=O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO ZINC000095785301 KG Annotated Mild NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)O)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO ZINC000095785309 KG Annotated Mild COCC(=O)N1CCC2(CC1)CN(Cc1cccc(OC)c1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095793647 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000095793715 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000095793716 KG Annotated Anodyne COc1ccc(CN2CC3(CN(C(=O)C4CCOCC4)C3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc1 ZINC000095793742 KG Annotated Anodyne COc1ccc(S(=O)(=O)N2CC3(CN(Cc4ccncc4)[C@H](CO)c4[nH]c5cc(OC)ccc5c43)C2)cc1 ZINC000095793788 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Cc1ccccn1)CC31CCN(CC2CCOCC2)CC1 ZINC000095793840 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(Cc2ccccc2)CC1 ZINC000095796081 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C ZINC000095796156 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1cccnc1)CC31CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000095796188 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1cccnc1)CC31CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000095796189 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C ZINC000095796299 KG Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCc4ccncc4)O[C@@H](CO)[C@H]2O3)cc1 ZINC000095796309 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CCN(Cc2nccs2)CC1 ZINC000095796368 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000095796378 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000095796427 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CCN(Cc2nccs2)CC1 ZINC000095796473 KG Annotated Anodyne COc1cccc(CN2CC3(CCN(S(C)(=O)=O)CC3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)c1 ZINC000095796480 KG Annotated Anodyne COc1cccc(CN2CC3(CCN(S(C)(=O)=O)CC3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)c1 ZINC000095796482 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095796654 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(Cc2ccccc2F)CC1 ZINC000095796665 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(Cc2ccccc2F)CC1 ZINC000095796667 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095796671 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C ZINC000095796690 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CN(C(=O)Cc2ccccc2)C1 ZINC000095796737 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CN(C(=O)Cc2ccccc2)C1 ZINC000095796738 KG Annotated Anodyne CCS(=O)(=O)N1CC2(CN(Cc3cccc(Cl)c3)[C@@H](CO)c3c2c2ccc(OC)cc2n3C)C1 ZINC000095796778 KG Annotated Anodyne CCS(=O)(=O)N1CC2(CN(Cc3cccc(Cl)c3)[C@H](CO)c3c2c2ccc(OC)cc2n3C)C1 ZINC000095796779 KG Annotated Anodyne NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccccc2OCCO)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCN(c2ncccn2)CC1 ZINC000095797481 KG Annotated Mild NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccc(O)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(N)=O ZINC000095797697 KG Annotated Mild CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095797998 KG Annotated Anodyne NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)O ZINC000095798337 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1 ZINC000095810182 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000095810262 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12 ZINC000095810288 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1ccc2ccccc2c1 ZINC000095810289 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000095810386 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1 ZINC000095810393 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12 ZINC000095810394 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2cccc3ccccc23)OCc2cn(nn2)CCCC1=O ZINC000095818326 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12 ZINC000095818328 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Oc1ccc2ccccc2c1 ZINC000095818422 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Oc1ccc2ccccc2c1 ZINC000095818423 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Oc1cccc2ccccc12 ZINC000095818424 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Oc1ccc2ccccc2c1 ZINC000095818556 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Oc1cccc2ccccc12 ZINC000095818657 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Oc1ccc2ccccc2c1 ZINC000095818658 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1ccc2ccccc2c1 ZINC000095836528 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc2cn(nn2)CCCC1=O ZINC000095836529 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(C)(C)C)cc2)OCc2cn(nn2)CCCC1=O ZINC000095837382 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000095846959 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc2ccccc12 ZINC000095854520 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000095854521 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1 ZINC000095854524 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc(Oc3ccccn3)c2)OCc2cn(nn2)CCCC1=O ZINC000095856080 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12 ZINC000095856659 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000095857459 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)OCc2cn(nn2)CCCC1=O ZINC000095857460 KG Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1 ZINC000095857466 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000095859769 KG Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc(Oc2ccccn2)c1 ZINC000095859775 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12 ZINC000095860629 KG Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(C)(C)C)cc2)OCc2cnnn2CCCC1=O ZINC000095860631 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1cccc2ccccc12 ZINC000095860633 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H]1C ZINC000095864660 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095864661 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H]1C ZINC000095864663 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(F)c3)ccc2OC[C@@H]1C ZINC000095864668 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095864820 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1OC)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095865053 KG Annotated Anodyne CCCNC(=O)N1CC2(CCN(C(=O)Cc3cccnc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO ZINC000095865170 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C ZINC000095865172 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccc(F)c1)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095865173 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C ZINC000095865237 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C ZINC000095865238 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095865310 KG Annotated Anodyne COCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1F)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095865338 KG Annotated Anodyne COCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1F)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095865339 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1F)CC31CN(C(=O)C2CCOCC2)C1 ZINC000095865555 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1F)CC31CN(C(=O)C2CCOCC2)C1 ZINC000095865557 KG Annotated Anodyne CCCNC(=O)N1CC2(CCN(C(=O)Cc3cccnc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO ZINC000095865664 KG Annotated Anodyne CCCNC(=O)N1CC2(CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095865680 KG Annotated Anodyne CCCNC(=O)N1CC2(CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO ZINC000095865681 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(C(=O)CN2CCOCC2)CC1 ZINC000095865705 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(C(=O)CN2CCOCC2)CC1 ZINC000095865706 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(=O)(=O)c2cn(C)cn2)CC1 ZINC000095865725 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(=O)(=O)c2cn(C)cn2)CC1 ZINC000095865728 KG Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1c(C)noc1C)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095865780 KG Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1c(C)noc1C)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095865781 KG Annotated Anodyne CCCNC(=O)N1CC2(CCN(S(=O)(=O)c3cccc(OC)c3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO ZINC000095865809 KG Annotated Anodyne CCCNC(=O)N1CC2(CCN(S(=O)(=O)c3cccc(OC)c3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095865810 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CCN(C(=O)c2ccccn2)CC1 ZINC000095865908 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CCN(C(=O)c2ccccn2)CC1 ZINC000095865910 KG Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)Cc1cccnc1 ZINC000095867066 KG Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1ccccn1 ZINC000095867084 KG Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccncc2)Oc2cc(C3=CCCC3)ccc2S1(=O)=O ZINC000095867097 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C ZINC000095867410 KG Annotated Anodyne COc1cc(CN2CC3(CN(C(=O)NC(C)C)C3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1 ZINC000095867442 KG Annotated Anodyne COc1cc(CN2CC3(CN(C(=O)NC(C)C)C3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)cc(OC)c1 ZINC000095867444 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CN(Cc2cccc(F)c2)C1 ZINC000095867463 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CCOCC1)CC31CN(C(=O)c2cccc(F)c2)C1 ZINC000095867464 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000095867518 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000095867519 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1c(C)noc1C)CC31CN(CC2CCOCC2)C1 ZINC000095867529 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1c(C)noc1C)CC31CN(CC2CCOCC2)C1 ZINC000095867530 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(CC2CCOCC2)C1 ZINC000095867554 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(CC2CCOCC2)C1 ZINC000095867555 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CN(C(=O)c2ccccn2)C1 ZINC000095867562 KG Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(=O)(=O)c1ccc(C)cc1)CC31CN(C(=O)c2ccccn2)C1 ZINC000095867563 KG Annotated Anodyne COc1cc(CN2CC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)cc(OC)c1 ZINC000095867694 KG Annotated Anodyne COc1cc(CN2CC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1 ZINC000095867722 KG Annotated Anodyne CCCNC(=O)N1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO ZINC000095867747 KG Annotated Anodyne CCCNC(=O)N1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO ZINC000095867748 KG Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1c(C)noc1C)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095867763 KG Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1c(C)noc1C)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095867764 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(=O)(=O)c2cn(C)cn2)CC1 ZINC000095867807 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(=O)(=O)c2cn(C)cn2)CC1 ZINC000095867808 KG Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)c1cccc(F)c1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095867809 KG Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)c1cccc(F)c1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095867810 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cc(F)ccc1F)CC31CCN(C(=O)CN(C)C)CC1 ZINC000095867860 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cc(F)ccc1F)CC31CCN(C(=O)CN(C)C)CC1 ZINC000095867861 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@@H](C)[C@H](OC)CN(C)C3=O)c1 ZINC000095868027 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095868043 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cccc(F)c1)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095868053 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095868055 KG Annotated Anodyne COCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H]1C ZINC000095868076 KG Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C ZINC000095868087 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(=O)Cc2cccnc2)C[C@H](C)[C@@H](OC)CN(C)C3=O)c1 ZINC000095868151 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C ZINC000095868162 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@@H](CC(=O)Nc3cc(F)ccc3F)CC[C@@H]21 ZINC000095868298 KG Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C ZINC000095868339 KG Annotated Anodyne COCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H]1C ZINC000095868391 KG Annotated Anodyne COCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1F)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095868400 KG Annotated Anodyne COCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1F)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095868401 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CCN(C(=O)c2ccncc2)CC1 ZINC000095868538 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CCN(C(=O)c2ccncc2)CC1 ZINC000095868539 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(C)(=O)=O)CC1 ZINC000095868553 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(C)(=O)=O)CC1 ZINC000095868554 KG Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)c1ccc(F)cc1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095868555 KG Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)c1ccc(F)cc1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095868571 KG Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)c1ccc(F)cc1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095868659 KG Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)c1ccc(F)cc1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095868660 KG Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccccc1OC)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095868712 KG Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccccc1OC)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095868713 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cccnc1)CC31CCN(C(=O)c2cccnc2)CC1 ZINC000095868733 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccnc1)CC31CCN(C(=O)c2cccnc2)CC1 ZINC000095868745 KG Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccc3c(c1)OCO3)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095868806 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)CC31CCN(C(=O)C2CCOCC2)CC1 ZINC000095868848 KG Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccc3c(c1)OCO3)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095868849 KG Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1nccs1)CC31CCN(C(=O)C2CCOCC2)CC1 ZINC000095868880 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095868960 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095868965 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 ZINC000095868984 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095868985 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095868986 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095869037 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095869106 KG Annotated Anodyne [N-]=[N+]=NCCOCCNC(=O)CCCOc1ccc(C[S@](=O)c2nnc(-c3ccc(F)cc3)o2)nc1 ZINC000095872111 KG Annotated Clean [N-]=[N+]=NCCOCCNC(=O)CCCOc1ccc(C[S@@](=O)c2nnc(-c3ccc(F)cc3)o2)nc1 ZINC000095872112 KG Annotated Clean CC(C)(O)C#Cc1cccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095872543 KG Annotated Mild CC(C)(O)C#Cc1cccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[C@@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095872544 KG Annotated Mild O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095884688 KG Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095884689 KG Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095884690 KG Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095884691 KG Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095884692 KG Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095884693 KG Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885106 KG Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885107 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1 ZINC000095885399 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1 ZINC000095885400 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1 ZINC000095885401 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1 ZINC000095885402 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1 ZINC000095885403 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@H]32)cc1 ZINC000095885464 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@@H]32)cc1 ZINC000095885465 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@H]32)cc1 ZINC000095885466 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@@H]32)cc1 ZINC000095885467 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@H]32)cc1 ZINC000095885468 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@H]32)cc1 ZINC000095885469 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@@H]32)cc1 ZINC000095885470 KG Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc(Cl)c(Cl)c4)CC[C@@H]32)cc1 ZINC000095885471 KG Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885655 KG Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885656 KG Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885657 KG Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885658 KG Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885659 KG Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885660 KG Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885661 KG Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095885662 KG Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095886122 KG Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095886123 KG Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095886124 KG Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095886213 KG Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095886214 KG Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095886215 KG Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1 ZINC000095886216 KG Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1 ZINC000095886243 KG Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1 ZINC000095886244 KG Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1 ZINC000095886245 KG Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1 ZINC000095886246 KG Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1 ZINC000095886247 KG Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1 ZINC000095886248 KG Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1 ZINC000095886249 KG Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl ZINC000095886452 KG Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl ZINC000095886453 KG Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl ZINC000095886454 KG Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl ZINC000095886455 KG Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl ZINC000095886456 KG Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl ZINC000095886457 KG Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095886680 KG Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095886681 KG Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095886682 KG Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095886683 KG Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095886684 KG Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095886685 KG Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095886686 KG Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCc1ccc(-c2ccccc2)cc1 ZINC000095886687 KG Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccncc1 ZINC000095886817 KG Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccncc1 ZINC000095886818 KG Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccncc1 ZINC000095886819 KG Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCc1ccccc1F ZINC000095886962 KG Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCc1ccccc1F ZINC000095886963 KG Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCc1ccccc1F ZINC000095886964 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@@H]21 ZINC000095888346 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@@H]21 ZINC000095888347 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@H]21 ZINC000095888348 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@@H]21 ZINC000095888349 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@H]21 ZINC000095888350 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@H]21 ZINC000095888351 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccccc3F)CC[C@H]21 ZINC000095888352 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCc3ccccc3F)CC[C@@H]21 ZINC000095888353 KG Annotated Anodyne CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3C(=O)N2C)O1 ZINC000095888735 KG Annotated Mild COc1ccc(CNC(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)cc1 ZINC000095889172 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)cc1 ZINC000095889173 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)cc1 ZINC000095889174 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)cc1 ZINC000095889175 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)cc1 ZINC000095889176 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)cc1 ZINC000095889177 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)cc1 ZINC000095889178 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CC5)cc4C(=O)N3C)O2)cc1 ZINC000095889179 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2 ZINC000095889349 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@H]1CO2 ZINC000095889350 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2 ZINC000095889351 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3Cl)O[C@H]1CO2 ZINC000095889352 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@H]1CO2 ZINC000095889353 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2 ZINC000095889354 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2 ZINC000095889355 KG Annotated Anodyne COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCc3ccccc3Cl)O[C@H]1CO2 ZINC000095889356 KG Annotated Anodyne CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095889455 KG Annotated Anodyne CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095889456 KG Annotated Anodyne CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095889457 KG Annotated Anodyne CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095889458 KG Annotated Anodyne CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095889459 KG Annotated Anodyne CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095889460 KG Annotated Anodyne CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 ZINC000095889461 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@H]21 ZINC000095891807 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@H]21 ZINC000095891808 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@@H]21 ZINC000095891809 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@H]21 ZINC000095891810 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@H]21 ZINC000095891811 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21 ZINC000095891812 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@@H]21 ZINC000095891813 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21 ZINC000095891814 KG Annotated Anodyne CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 ZINC000095891981 KG Annotated Anodyne CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 ZINC000095891982 KG Annotated Anodyne CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 ZINC000095891983 KG Annotated Anodyne CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 ZINC000095891984 KG Annotated Anodyne CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 ZINC000095891985 KG Annotated Anodyne CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 ZINC000095891986 KG Annotated Anodyne CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 ZINC000095891987 KG Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@@H]21 ZINC000095892340 KG Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@H]21 ZINC000095892341 KG Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@H]21 ZINC000095892342 KG Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21 ZINC000095892343 KG Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@H]21 ZINC000095892344 KG Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@H](CC(=O)NCC(F)(F)F)CC[C@@H]21 ZINC000095892345 KG Annotated Anodyne CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@H]21 ZINC000095892346 KG Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095892602 KG Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095892603 KG Annotated Anodyne COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095892604 KG Annotated Anodyne COCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4cccc(F)c4)cc3C(=O)N2C)O1 ZINC000095892605 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095892653 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095892654 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095892655 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095892656 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095892657 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21 ZINC000095892658 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095892659 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)NCCc3ccncc3)CC[C@@H]21 ZINC000095892660 KG Annotated Anodyne COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2 ZINC000095892677 KG Annotated Anodyne COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]1CO2 ZINC000095892678 KG Annotated Anodyne COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]1CO2 ZINC000095892679 KG Annotated Anodyne COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2 ZINC000095892680 KG Annotated Anodyne COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@H]1CO2 ZINC000095892681 KG Annotated Anodyne COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]1CO2 ZINC000095892682 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]21 ZINC000095892718 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 ZINC000095892719 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 ZINC000095892720 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]21 ZINC000095892721 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]21 ZINC000095892722 KG Annotated Anodyne CN1C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@H]21 ZINC000095892723 KG Annotated Anodyne COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3C(=O)N2C)O1 ZINC000095892813 KG Annotated Anodyne Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)NCCc4ccncc4)O[C@@H]2CO3)cc1 ZINC000095893130 KG Annotated Anodyne Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)NCCc4ccncc4)O[C@H]2CO3)cc1 ZINC000095893131 KG Annotated Anodyne Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCCc4ccncc4)O[C@@H]2CO3)cc1 ZINC000095893132 KG Annotated Anodyne Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCCc4ccncc4)O[C@@H]2CO3)cc1 ZINC000095893133 KG Annotated Anodyne Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)NCCc4ccncc4)O[C@H]2CO3)cc1 ZINC000095893134 KG Annotated Anodyne Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)NCCc4ccncc4)O[C@H]2CO3)cc1 ZINC000095893135 KG Annotated Anodyne Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@@H](CC(=O)NCCc4ccncc4)O[C@H]2CO3)cc1 ZINC000095893136 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1 ZINC000095893153 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1 ZINC000095893154 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1 ZINC000095893155 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1 ZINC000095893156 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1 ZINC000095893157 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1 ZINC000095893158 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1 ZINC000095893159 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C(C)C)cc4C(=O)N3C)O2)cc1 ZINC000095893160 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccno4)cc3C(=O)N2C)O1 ZINC000095893244 KG Annotated Anodyne COc1cccc(NC(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1 ZINC000095893245 KG Annotated Anodyne COc1cccc(NC(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1 ZINC000095893246 KG Annotated Anodyne COc1cccc(NC(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1 ZINC000095893247 KG Annotated Anodyne COc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1 ZINC000095893248 KG Annotated Anodyne COc1cccc(NC(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1 ZINC000095893249 KG Annotated Anodyne COc1cccc(NC(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1 ZINC000095893250 KG Annotated Anodyne COc1cccc(NC(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1 ZINC000095893251 KG Annotated Anodyne COc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)c1 ZINC000095893252 KG Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095898890 KG Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095898891 KG Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095898892 KG Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095898893 KG Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095898894 KG Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095898895 KG Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095898896 KG Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095898897 KG Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095898898 KG Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095898899 KG Annotated Anodyne CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO ZINC000095898983 KG Annotated Anodyne CO[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO ZINC000095898984 KG Annotated Anodyne CO[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO ZINC000095898985 KG Annotated Anodyne CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO ZINC000095898986 KG Annotated Anodyne CO[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO ZINC000095898987 KG Annotated Anodyne CO[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO ZINC000095898988 KG Annotated Anodyne CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO ZINC000095898989 KG Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095899014 KG Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095899015 KG Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095899016 KG Annotated Anodyne CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095899017 KG Annotated Anodyne CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1 ZINC000095899018 KG Annotated Anodyne CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899059 KG Annotated Anodyne CO[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899060 KG Annotated Anodyne CO[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899061 KG Annotated Anodyne CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899062 KG Annotated Anodyne CO[C@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899063 KG Annotated Anodyne CO[C@H](CN(C)C(=O)c1ccccc1F)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899064 KG Annotated Anodyne CO[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095899065 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1 ZINC000095899241 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCC1 ZINC000095899242 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1 ZINC000095899243 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCC1 ZINC000095899244 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1 ZINC000095899245 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1 ZINC000095899246 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1 ZINC000095899247 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1 ZINC000095899248 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1 ZINC000095899296 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1 ZINC000095899297 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1 ZINC000095899298 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1 ZINC000095899299 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1 ZINC000095899300 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 ZINC000095899301 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1 ZINC000095899302 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 ZINC000095899303 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1F ZINC000095899707 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1F ZINC000095899708 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccccc1F ZINC000095899709 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F ZINC000095899710 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1F ZINC000095899711 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F ZINC000095899712 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccc1F ZINC000095899713 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@@H]3[C@H](CO)O2)cc1 ZINC000095900187 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2C[C@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@H]3[C@@H](CO)O2)cc1 ZINC000095900188 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@@H]3[C@H](CO)O2)cc1 ZINC000095900189 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@H]3[C@@H](CO)O2)cc1 ZINC000095900190 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@H]3[C@H](CO)O2)cc1 ZINC000095900191 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@@H]3[C@@H](CO)O2)cc1 ZINC000095900192 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2C[C@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@H]3[C@H](CO)O2)cc1 ZINC000095900193 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@@H]3[C@@H](CO)O2)cc1 ZINC000095900194 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@@H]3[C@H](CO)O2)cc1 ZINC000095900308 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@H]3[C@@H](CO)O2)cc1 ZINC000095900309 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@@H]3[C@H](CO)O2)cc1 ZINC000095900310 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@H]3[C@@H](CO)O2)cc1 ZINC000095900311 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2C[C@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@H]3[C@H](CO)O2)cc1 ZINC000095900312 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@@H]3[C@@H](CO)O2)cc1 ZINC000095900313 KG Annotated Anodyne COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)NC5CCCC5)ccc4O[C@@H]3[C@@H](CO)O2)cc1 ZINC000095900314 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4cccc(F)c4)O[C@@H](CO)[C@H]2O3)c1 ZINC000095900502 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@@H](CO)[C@H]2O3)c1 ZINC000095900503 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCc4cccc(F)c4)O[C@H](CO)[C@@H]2O3)c1 ZINC000095900504 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCc4cccc(F)c4)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095900505 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@H](CO)[C@H]2O3)c1 ZINC000095900506 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4cccc(F)c4)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095900507 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4cccc(F)c4)O[C@H](CO)[C@H]2O3)c1 ZINC000095900508 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccc(F)c1 ZINC000095900644 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccc(F)c1 ZINC000095900645 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccc(F)c1 ZINC000095900646 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccc(F)c1 ZINC000095900647 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1 ZINC000095900648 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccc(F)c1 ZINC000095900649 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1 ZINC000095900650 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccc(F)c1 ZINC000095900651 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900820 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900821 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900822 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900823 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900824 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900825 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900826 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095900827 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095900982 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095900983 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095900984 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095900985 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)N1CCCCC1 ZINC000095901348 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)N1CCCCC1 ZINC000095901349 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)N1CCCCC1 ZINC000095901350 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)N1CCCCC1 ZINC000095901351 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)N1CCCCC1 ZINC000095901352 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)N1CCCCC1 ZINC000095901353 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)N1CCCCC1 ZINC000095901354 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)N1CCCCC1 ZINC000095901355 KG Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccncc4)O[C@@H](CO)[C@H]2O3)cc1 ZINC000095901386 KG Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4ccncc4)O[C@H](CO)[C@@H]2O3)cc1 ZINC000095901387 KG Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4ccncc4)O[C@@H](CO)[C@@H]2O3)cc1 ZINC000095901388 KG Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccncc4)O[C@H](CO)[C@H]2O3)cc1 ZINC000095901389 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1 ZINC000095901421 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1 ZINC000095901422 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1 ZINC000095901423 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1 ZINC000095901424 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1 ZINC000095901425 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1 ZINC000095901426 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1 ZINC000095901427 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1 ZINC000095901428 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1 ZINC000095901490 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1 ZINC000095901491 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCCC1 ZINC000095901492 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1 ZINC000095901493 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1 ZINC000095901494 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCCC1 ZINC000095901495 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 ZINC000095901496 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095901501 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095901502 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095901503 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095901504 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1 ZINC000095901505 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095901506 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1 ZINC000095901507 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095901508 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCCc4ccccc4)O[C@@H](CO)[C@H]2O3)c1 ZINC000095901562 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCCc4ccccc4)O[C@H](CO)[C@@H]2O3)c1 ZINC000095901563 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCCc4ccccc4)O[C@@H](CO)[C@H]2O3)c1 ZINC000095901564 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCCc4ccccc4)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095901565 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCCc4ccccc4)O[C@H](CO)[C@H]2O3)c1 ZINC000095901566 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCCc4ccccc4)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095901567 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCCc4ccccc4)O[C@H](CO)[C@H]2O3)c1 ZINC000095901568 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1 ZINC000095901569 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)NCCc1ccccc1 ZINC000095901570 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1 ZINC000095901571 KG Annotated Anodyne COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095901644 KG Annotated Anodyne COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095901645 KG Annotated Anodyne COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095901646 KG Annotated Anodyne COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095901647 KG Annotated Anodyne COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1 ZINC000095901648 KG Annotated Anodyne COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095901649 KG Annotated Anodyne COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095901650 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccc(F)c1 ZINC000095901727 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccc(F)c1 ZINC000095901728 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccc(F)c1 ZINC000095901729 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cccc(F)c1 ZINC000095901730 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccc(F)c1 ZINC000095901731 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901804 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901805 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901806 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901807 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901808 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901809 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901810 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095901811 KG Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)C1CCOCC1 ZINC000095901817 KG Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2)C1CCOCC1 ZINC000095901818 KG Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2)C1CCOCC1 ZINC000095901819 KG Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2)C1CCOCC1 ZINC000095901820 KG Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2)C1CCOCC1 ZINC000095901821 KG Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2)C1CCOCC1 ZINC000095901822 KG Annotated Anodyne O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2)C1CCOCC1 ZINC000095901823 KG Annotated Anodyne O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2)C1CCOCC1 ZINC000095901824 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccccc4F)O[C@@H](CO)[C@H]2O3)c1 ZINC000095901829 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4ccccc4F)O[C@H](CO)[C@@H]2O3)c1 ZINC000095901830 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCc4ccccc4F)O[C@@H](CO)[C@H]2O3)c1 ZINC000095901831 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCc4ccccc4F)O[C@H](CO)[C@@H]2O3)c1 ZINC000095901832 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCc4ccccc4F)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095901833 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCc4ccccc4F)O[C@H](CO)[C@H]2O3)c1 ZINC000095901834 KG Annotated Anodyne O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2 ZINC000095901839 KG Annotated Anodyne O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2 ZINC000095901840 KG Annotated Anodyne O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@H]1O2 ZINC000095901841 KG Annotated Anodyne O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2 ZINC000095901842 KG Annotated Anodyne O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2 ZINC000095901843 KG Annotated Anodyne O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2 ZINC000095901844 KG Annotated Anodyne O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2 ZINC000095901845 KG Annotated Anodyne O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2 ZINC000095901846 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCCN1CCCCC1 ZINC000095901876 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095901877 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1)NCCN1CCCCC1 ZINC000095901878 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095901879 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1 ZINC000095901880 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095901881 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1 ZINC000095901882 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1)NCCN1CCCCC1 ZINC000095901883 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095901948 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095901949 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095901950 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1 ZINC000095901951 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095901952 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1 ZINC000095901953 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095901954 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095901999 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095902000 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1 ZINC000095902001 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095902002 KG Annotated Anodyne COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1 ZINC000095902003 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NC4CCCCC4)O[C@@H](CO)[C@H]2O3)c1 ZINC000095902134 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NC4CCCCC4)O[C@H](CO)[C@@H]2O3)c1 ZINC000095902135 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NC4CCCCC4)O[C@H](CO)[C@@H]2O3)c1 ZINC000095902136 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NC4CCCCC4)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095902137 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NC4CCCCC4)O[C@H](CO)[C@H]2O3)c1 ZINC000095902138 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NC4CCCCC4)O[C@@H](CO)[C@@H]2O3)c1 ZINC000095902139 KG Annotated Anodyne COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NC4CCCCC4)O[C@H](CO)[C@H]2O3)c1 ZINC000095902140 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095902197 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095902198 KG Annotated Anodyne O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095902199 KG Annotated Anodyne O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095902200 KG Annotated Anodyne O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCc1cc(F)ccc1F ZINC000095902201 KG Annotated Anodyne O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F ZINC000095902202 KG Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCC(F)(F)F)O[C@@H](CO)[C@H]2O3)cc1 ZINC000095903043 KG Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)NCC(F)(F)F)O[C@@H](CO)[C@H]2O3)cc1 ZINC000095903044 KG Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCC(F)(F)F)O[C@@H](CO)[C@@H]2O3)cc1 ZINC000095903045 KG Annotated Anodyne COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCC(F)(F)F)O[C@H](CO)[C@H]2O3)cc1 ZINC000095903046 KG Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(CCCO)cc4[C@@H]3CO)cc2OC)ccc1O ZINC000095908892 KG Annotated Anodyne in-vitro biogenic C=C1[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@](C2)([C@@H](OC(C)=O)C[C@@H]2C(C)(C)[C@@H](O)C[C@H](OC(C)=O)[C@@]32C)[C@H]1OC(C)=O ZINC000095909323 KG Annotated Mild in-vitro biogenic C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]21CO1 ZINC000095909380 KG Annotated Anodyne in-vitro biogenic CC[C@@H](C)C(=O)O[C@H](C[C@@]1(C)[C@@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1 ZINC000095909388 KG Annotated Anodyne in-vitro biogenic C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@H](C)[C@](C)(C[C@@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12 ZINC000095909390 KG Annotated Anodyne in-vitro biogenic CC[C@@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@H](C)[C@](C)(C[C@@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12 ZINC000095909391 KG Annotated Anodyne in-vitro biogenic CC(=O)OC[C@]12CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@@H](O)[C@H](OC(C)=O)[C@@H]2[C@]1(C)CC[C@H](C(C)(C)O)O1 ZINC000095909738 KG Annotated Anodyne C=C1[C@@H](O)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000095909760 KG Annotated Mild in-vitro biogenic C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@@H](OC(=O)c1ccccc1)[C@]1(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000095909761 KG Annotated Mild in-vitro biogenic O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2[C@H](C(=O)O[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)[C@@H]1c1ccc(O)c(O)c1 ZINC000095909811 KG Annotated Clean in-man biogenic COC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)C1=Cc2ccc(O)c(O)c2[C@@H](C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)OC)[C@H]1c1ccc(O)c(O)c1 ZINC000095909812 KG Annotated Clean in-vitro biogenic C=C1C(=O)[C@H](O)[C@@]2(C)C(=C)CC[C@@H](OC(=O)/C(C)=C/C)[C@@H]2[C@@]1(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@]1(O)COC(=O)C1 ZINC000095909983 KG Annotated Mild in-vitro biogenic C=C1C(=O)[C@H](O)[C@@]2(C)C(=C)CC[C@@H](OC(=O)[C@@H](C)CC)[C@@H]2[C@@]1(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@]1(O)COC(=O)C1 ZINC000095909985 KG Annotated Mild in-vitro biogenic CC(C)=CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000095910087 KG Annotated Anodyne C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 ZINC000095910105 KG Annotated Anodyne C=C[C@](C)(CCCC(C)(C)OO)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C\C)[C@H]1O ZINC000095910481 KG Annotated Reactive in-vitro biogenic COc1cc(C[C@H]2C(=O)O[C@H](c3cc(OC)c4c(c3)[C@H](CO)[C@@H](c3ccc(O)c(OC)c3)O4)[C@@H]2CO)ccc1O ZINC000095910833 KG Annotated Anodyne in-vitro biogenic C=C1C[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@]2(O)[C@H]1OC(C)=O ZINC000095911451 KG Annotated Mild in-vitro biogenic C=C1[C@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)C=CC(=O)C(C)(C)[C@H]4[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C2)[C@@H]1OC(C)=O ZINC000095911524 KG Annotated Mild in-vitro biogenic C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]4C(=O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1OC(C)=O ZINC000095911614 KG Annotated Mild in-vitro biogenic CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O)C[C@]12C ZINC000095911620 KG Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3=C[C@H](O)[C@]12C ZINC000095911625 KG Annotated Anodyne C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3OC(C)=O ZINC000095911649 KG Annotated Mild in-vitro biogenic COc1ccc([C@]23Oc4cc5c(c(OC)c4[C@](O)([C@@H](C(=O)N4CCC[C@@H]4NC(=O)C(C)C)[C@@H]2c2ccccc2)[C@H]3O)OCO5)cc1 ZINC000095912499 KG Annotated Anodyne in-vitro biogenic C=C1[C@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000095912527 KG Annotated Mild in-vitro biogenic C=C1[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000095912528 KG Annotated Mild in-vitro biogenic C=C1[C@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000095912529 KG Annotated Mild in-vitro biogenic C=C1CC[C@H](OC(=O)C(C)C)[C@@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)CC(C)C)[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000095912551 KG Annotated Mild COC1=C(OC)C(=O)[C@]23COc4c5c(cc(c42)[C@H](OC(=O)c2ccccc2)[C@H](C)[C@](C)(O)[C@@H](OC(C)=O)C3=C1)OCO5 ZINC000095912562 KG Annotated Mild in-vitro biogenic C=C1[C@H](OC(C)=O)C[C@@H]([C@@H](C)CCC[C@@H](C)[C@H]2OC[C@H]3O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2C=C(C)CC[C@@H]12 ZINC000095912769 KG Annotated Mild in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)C3 ZINC000095913361 KG Annotated Mild in-vitro biogenic C=C/C(=C\[C@H]1C(=O)[C@H](OC(C)=O)C[C@H]2C(C)(C)[C@H](O)[C@@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@@]21C)C(C)=O ZINC000095913940 KG Annotated Mild in-vitro biogenic C=C[C@@]1(C)CC(=O)[C@@H]2[C@]3(C)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C1=O)C(C)(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(=O)c1ccccc1 ZINC000095914060 KG Annotated Mild in-vitro biogenic C[C@@]12CC[C@H]3[C@@](C)(CO)[C@H](O)CC[C@]3(C)[C@H]1CC[C@H]1C(=CC(=O)[C@H]3[C@@](C)(CO)[C@H](O)[C@H](O)C[C@]13C)C2 ZINC000095914133 KG Annotated Mild in-vitro biogenic C=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C ZINC000095914234 KG Annotated Mild in-vitro biogenic CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000095914361 KG Annotated Mild in-vitro biogenic Oc1ccc2c(c1)OC[C@](O)([C@@H]1O[C@]34c5cc(O)c(O)cc5C[C@]3(COc3cc(O)ccc34)O1)Cc1cc(O)c(O)cc1-2 ZINC000095914572 KG Annotated Clean in-vitro biogenic Oc1ccc2c(c1)OC[C@@](O)([C@@H]1O[C@@]34COc5cc(O)ccc5[C@]3(O1)c1cc(O)c(O)cc1C4)Cc1cc(O)c(O)cc1-2 ZINC000095914573 KG Annotated Clean in-vitro biogenic C=C1[C@@H]2CC(=O)[C@@H]3[C@@](C2)([C@@H]1OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@]13C ZINC000095914767 KG Annotated Mild in-vitro biogenic C=C1[C@@H]2C[C@@H](O)[C@@H]3[C@](C2)([C@@H](OC(C)=O)C[C@@H]2C(C)(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]32C)[C@@H]1OC(C)=O ZINC000095914769 KG Annotated Mild in-vitro biogenic CC(=O)O[C@@H]1C[C@]2(C)C3=CC[C@]4(C)[C@H]5[C@@H]6C[C@@H](C(C)C)[C@@]5(CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO6 ZINC000095914911 KG Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(C)C3=CC[C@]4(C)[C@H]5[C@H](O)C[C@@H](C(C)C)[C@]5(C)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095914918 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]3CCC=C(C)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095915005 KG Annotated Anodyne in-vitro biogenic CO[C@@H]1CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H](C(C)C)Oc2ccc1cc2 ZINC000095915033 KG Annotated Anodyne in-vitro biogenic CC(C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@H]([C@@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C ZINC000095918576 KG Annotated Anodyne in-vitro biogenic CC(C)[C@@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H]([C@H](O)c2ccccc2)NC(=O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C ZINC000095918577 KG Annotated Anodyne in-vitro biogenic C=C[C@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)OC)C[C@H](OC(C)=O)[C@@]2(O)C1=O ZINC000095918590 KG Annotated Mild in-vitro biogenic CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@H]3C[C@]4(C)O[C@@]5(C)CC[C@@H]6[C@H](C)C(=O)O[C@@H]6[C@]4([C@@H]12)[C@@]35O ZINC000095918597 KG Annotated Anodyne in-vitro biogenic CC(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@]4(C)C3=C[C@H](O)[C@]12C ZINC000095918814 KG Annotated Anodyne CC(=O)O[C@H]1C[C@]2(C(C)(C)OC(=O)c3ccccc3)C(=C1C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(OC(C)=O)CO[C@H]2[C@H]31 ZINC000095918910 KG Annotated Anodyne in-vitro biogenic COc1ccc([C@]23Oc4cc5c(c(OC)c4[C@](O)([C@@H](C(=O)N4CCC[C@H]4NC(=O)C(C)C)[C@@H]2c2ccccc2)[C@@H]3O)OCO5)cc1 ZINC000095919028 KG Annotated Anodyne in-vitro biogenic C=C1C2=CC[C@@H](C3=C[C@@H](O)OC3=O)[C@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC ZINC000095919281 KG Annotated Mild in-vitro biogenic C=C1C2=CC[C@@H](C3=CC(=O)O[C@H]3O)[C@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC ZINC000095919282 KG Annotated Mild in-vitro biogenic C=C1C2=CC[C@@H](C3=CCOC3=O)[C@]2(C)[C@@H](O)[C@H](OC(C)=O)[C@@H]1[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC ZINC000095919283 KG Annotated Mild in-vitro biogenic CC[C@]1(O)Cc2cc3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]4C[C@@H](O)[C@@H](O[C@H]5CCC(=O)[C@H](C)O5)[C@@H](C)O4)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000096006034 KG Annotated Clean in-vivo C/C=C/C=C/[C@@H]1O[C@@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@H](C)[C@@H]2O[C@@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)C1(C)C ZINC000096006117 KG Annotated Mild in-vivo COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@H]1CCCC(=O)[C@H]13 ZINC000096017937 KG Annotated Anodyne CN(CCO)c1cccc2c1S(=O)(=O)N(Cc1cn(Cc3ccc(F)cc3)nn1)Cc1ccccc1O2 ZINC000096019506 KG Annotated Anodyne CN(CCO)c1cccc2c1S(=O)(=O)N(Cc1cn(Cc3cccc(F)c3)nn1)Cc1ccccc1O2 ZINC000096019520 KG Annotated Anodyne CN(CCO)c1ccc2c(c1)Oc1ccccc1CN(Cc1cn(Cc3ccc(F)cc3)nn1)S2(=O)=O ZINC000096019530 KG Annotated Anodyne O=C(OCCN1CCN([C@@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)CC1)c1cc2ccccc2o1 ZINC000096020421 KG Annotated Anodyne O=C(OCCN1CCN([C@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)CC1)c1cc2ccccc2o1 ZINC000096020422 KG Annotated Anodyne Cc1cccc(Cn2cc(CN3C[C@H](N(C)CCCOC(=O)c4cc5ccccc5o4)CS3(=O)=O)nn2)c1 ZINC000096020445 KG Annotated Anodyne Cc1cccc(Cn2cc(CN3C[C@@H](N(C)CCCOC(=O)c4cc5ccccc5o4)CS3(=O)=O)nn2)c1 ZINC000096020446 KG Annotated Anodyne COc1ccc(C(=O)OCCCN(C)[C@@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)cc1OC ZINC000096020449 KG Annotated Anodyne COc1ccc(C(=O)OCCCN(C)[C@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)cc1OC ZINC000096020450 KG Annotated Anodyne Cc1cc(C)cc(C(=O)OCCCN(C)[C@@H]2CN(Cc3cn(Cc4ccccc4Cl)nn3)S(=O)(=O)C2)c1 ZINC000096020459 KG Annotated Anodyne Cc1cc(C)cc(C(=O)OCCCN(C)[C@H]2CN(Cc3cn(Cc4ccccc4Cl)nn3)S(=O)(=O)C2)c1 ZINC000096020460 KG Annotated Anodyne CN(CCCOC(=O)c1cc2ccccc2o1)[C@@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1 ZINC000096020463 KG Annotated Anodyne CN(CCCOC(=O)c1cc2ccccc2o1)[C@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1 ZINC000096020464 KG Annotated Anodyne Cc1cc(C)cc(C(=O)OCCN(C)[C@@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)c1 ZINC000096020479 KG Annotated Anodyne Cc1cc(C)cc(C(=O)OCCN(C)[C@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)c1 ZINC000096020480 KG Annotated Anodyne CN(CCOC(=O)c1cc2ccccc2o1)[C@@H]1CN(Cc2cn(Cc3ccccc3C(F)(F)F)nn2)S(=O)(=O)C1 ZINC000096020481 KG Annotated Anodyne CN(CCOC(=O)c1cc2ccccc2o1)[C@H]1CN(Cc2cn(Cc3ccccc3C(F)(F)F)nn2)S(=O)(=O)C1 ZINC000096020482 KG Annotated Anodyne CN(CCOC(=O)c1cc2ccccc2o1)[C@@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1 ZINC000096020489 KG Annotated Anodyne CN(CCOC(=O)c1cc2ccccc2o1)[C@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1 ZINC000096020490 KG Annotated Anodyne CN(CCCOC(=O)c1occ2ccccc12)[C@@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1 ZINC000096020588 KG Annotated Anodyne CN(CCCOC(=O)c1occ2ccccc12)[C@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1 ZINC000096020589 KG Annotated Anodyne CN(CCOC(=O)c1occ2ccccc12)[C@@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1 ZINC000096020596 KG Annotated Anodyne CN(CCOC(=O)c1occ2ccccc12)[C@H]1CN(Cc2cn(Cc3ccccc3Cl)nn2)S(=O)(=O)C1 ZINC000096020597 KG Annotated Anodyne O=S1(=O)c2ccc(Br)cc2OC[C@@H](c2ccccc2)N1Cc1cn(CCC2OCCO2)nn1 ZINC000096020687 KG Annotated Anodyne CC(C)C[C@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(CCC2OCCCO2)nn1 ZINC000096020696 KG Annotated Anodyne CC(C)C[C@@H]1COc2cc(Br)ccc2S(=O)(=O)N1Cc1cn(CCC2OCCCO2)nn1 ZINC000096020697 KG Annotated Anodyne O=S1(=O)c2ccc(Br)cc2OC[C@H](Cc2ccccc2)N1Cc1cn(CCC2OCCCO2)nn1 ZINC000096020698 KG Annotated Anodyne O=S1(=O)c2ccc(Br)cc2OC[C@@H](Cc2ccccc2)N1Cc1cn(CCC2OCCCO2)nn1 ZINC000096020699 KG Annotated Anodyne C=C(C)[C@@H](O)C[C@H](O)[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000096085401 KG Annotated Mild in-vitro C=C(C)[C@@H](O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000096085402 KG Annotated Mild in-vitro C/C(=C\C(=O)OCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000096085534 KG Annotated Anodyne in-vitro C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5CC(=O)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32 ZINC000096085757 KG Annotated Mild in-vitro CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H]1CC[C@H](OC(=O)C(C)C)[C@]21CO1 ZINC000096085783 KG Annotated Anodyne in-vitro CC[C@@H](C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@H](O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000096085786 KG Annotated Anodyne in-vitro CC[C@H](C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@H](O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000096085787 KG Annotated Anodyne in-vitro CC[C@@H](C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@@H](O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000096085788 KG Annotated Anodyne in-vitro CC[C@H](C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@@H](O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 ZINC000096085789 KG Annotated Anodyne in-vitro C=C(C)[C@]1(O)[C@H]2O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](O)[C@@](C)(OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@]4(O)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@@H]2C ZINC000096085824 KG Annotated Mild C=C(C)[C@]1(OC(=O)c2ccccc2)[C@@H](O)[C@@H](C)[C@@]2(O)[C@@H]([C@H](OC(C)=O)[C@@](C)(OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@]3(O)[C@@H](OC(C)=O)[C@@H](C)C[C@H]32)[C@H]1OC(C)=O ZINC000096085827 KG Annotated Mild C=C(C)[C@]1(OC(C)=O)[C@@H](O)[C@@H](C)[C@@]2(O)[C@@H]([C@H](OC(C)=O)[C@@](C)(OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@]3(O)[C@@H](OC(C)=O)[C@@H](C)C[C@H]32)[C@H]1OC(=O)c1ccccc1 ZINC000096085828 KG Annotated Mild C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)/C=C\C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C ZINC000096086051 KG Annotated Mild in-vitro CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)C[C@]3(C)C4=CC[C@]5(C)[C@H]6[C@H](O)C[C@@H](C(C)C)[C@]6(COC(C)=O)CC[C@@]5(C)[C@@H]4[C@@H](O)C[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000096086195 KG Annotated Anodyne in-vitro C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4[C@](C)(CO)C(=O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000096086296 KG Annotated Anodyne in-vitro C=C(C)[C@@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)[C@H](OC(C)=O)C[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000096086363 KG Annotated Mild COc1cc(/C=C/C(=O)C(=Cc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O ZINC000096095254 KG Annotated Mild in-vitro COc1cc(/C=C/C(=O)C(=Cc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O ZINC000096095255 KG Annotated Mild in-vitro C=CCC(CC=C)Oc1ccc([C@H](C)NC(=O)[C@@H](CC2=CC=C(OP(=O)(O)O)CC2)NC(C)=O)cc1C(N)=O ZINC000096142626 KG Annotated Mild C=CCC(CC=C)Oc1ccc([C@@H](C)NC(=O)[C@@H](CC2=CC=C(OP(=O)(O)O)CC2)NC(C)=O)cc1C(N)=O ZINC000096142627 KG Annotated Mild C=CCC(CC=C)Oc1ccc([C@H](C)NC(=O)[C@H](CC2=CC=C(OP(=O)(O)O)CC2)NC(C)=O)cc1C(N)=O ZINC000096142628 KG Annotated Mild C=CCC(CC=C)Oc1ccc([C@@H](C)NC(=O)[C@H](CC2=CC=C(OP(=O)(O)O)CC2)NC(C)=O)cc1C(N)=O ZINC000096142629 KG Annotated Mild CC(=O)N[C@@H](CCCCN1C(=O)C(O)=C(C(=O)NCc2ccc(Cl)c(Cl)c2)[C@H]1c1cccc2c1OCO2)C(=O)O ZINC000096142728 KG Annotated Anodyne CC(=O)N[C@H](CCCCN1C(=O)C(O)=C(C(=O)NCc2ccc(Cl)c(Cl)c2)[C@H]1c1cccc2c1OCO2)C(=O)O ZINC000096142729 KG Annotated Anodyne CC(=O)N[C@@H](CCCCN1C(=O)C(O)=C(C(=O)NCc2ccc(Cl)c(Cl)c2)[C@@H]1c1cccc2c1OCO2)C(=O)O ZINC000096142730 KG Annotated Anodyne CC(=O)N[C@H](CCCCN1C(=O)C(O)=C(C(=O)NCc2ccc(Cl)c(Cl)c2)[C@@H]1c1cccc2c1OCO2)C(=O)O ZINC000096142731 KG Annotated Anodyne O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@@]12CCN(S(=O)(=O)c1ccccc1Cl)C[C@H]2O ZINC000096167548 KG Annotated Anodyne O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@]12CCN(S(=O)(=O)c1ccccc1Cl)C[C@H]2O ZINC000096167549 KG Annotated Anodyne CN1CCN(CCNC(=O)c2cc3c(NCCNc4ccc(C#N)cn4)nc(-c4ccc(Cl)cc4Cl)cn3n2)CC1 ZINC000096167597 KG Annotated Mild N#Cc1sc(CCCNc2nc(-c3ccc(Cl)cc3Cl)cn3nc(C(=O)NCC(=O)O)cc23)nc1N ZINC000096167603 KG Annotated Mild CCc1cc2c(=O)n(CCN3CCOCC3)c(=O)n(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3F)c2s1 ZINC000096169968 KG Annotated Anodyne O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2ncccc2c1=O)c1ccc(N2CCOCC2)nc1 ZINC000096170098 KG Annotated Anodyne NC(=O)N1CCN(c2ccc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cn2)CC1 ZINC000096170165 KG Annotated Anodyne O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCS(=O)(=O)CC2)nc1 ZINC000096170172 KG Annotated Anodyne O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCN(CCO)CC2)nc1 ZINC000096170175 KG Annotated Anodyne O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cnc(N2CCS(=O)(=O)CC2)s1 ZINC000096170189 KG Annotated Anodyne CCOC(=O)N=[S@@](C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](COC)[C@@H](C)O)n2)cc1 ZINC000096170615 KG Annotated Anodyne COc1cc(OC)c(F)c(-c2ccc(C(=O)NC3=NC(CN4CCOCC4)=CC3)c3nccnc23)c1F ZINC000096173420 KG Annotated Anodyne COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)cc3)CC(O)=NC1=O)C2 ZINC000096173560 KG Annotated Mild CCN1CCN([C@@H](C)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)CC(O)=NC3=O)cc2)CC1 ZINC000096173563 KG Annotated Mild CCN1CCN([C@H](C)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)CC(O)=NC3=O)cc2)CC1 ZINC000096173564 KG Annotated Mild COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4O)cc3)CC(=O)NC1=O)C2 ZINC000096173566 KG Annotated Mild CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3nonc3C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 ZINC000096174184 KG Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCCO)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 ZINC000096174194 KG Annotated Anodyne CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(C)=O)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 ZINC000096174197 KG Annotated Anodyne C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)CCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@H]1N=C(c2cccc(O)c2O)O[C@@H]1C ZINC000096174845 KG Annotated Clean C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)N(CCCCC(=O)[C@@H]1N=C(c2cccc(O)c2O)O[C@@H]1C)CCCNC(=O)c1cccc(O)c1O ZINC000096174846 KG Annotated Clean CCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176136 KG Annotated Mild O=C(NCC#Cc1ccc2ncc(NC3CCN(C4CC4)CC3)nc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176137 KG Annotated Mild CN(C)CC(C)(C)CNc1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2n1 ZINC000096176139 KG Annotated Mild O=C(NCC#Cc1ccc2ncc(NC3CC(N4CCCC4)C3)nc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176143 KG Annotated Mild CN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176144 KG Annotated Mild CCN1CC[C@@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)[C@@H](F)C1 ZINC000096176156 KG Annotated Mild CCN1CC[C@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)[C@H](F)C1 ZINC000096176158 KG Annotated Mild COCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176160 KG Annotated Mild O=C(NCC#Cc1ccc2ncc(NC3CCN(C4COC4)CC3)nc2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176167 KG Annotated Mild CN1CCC(Cc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176175 KG Annotated Mild COCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000096176180 KG Annotated Mild O=C(NCC#Cc1ccc2ncc(OC3CCNCC3)cc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176193 KG Annotated Mild CN(C)CCCOc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176194 KG Annotated Mild CN(C)CCCN(C)c1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176195 KG Annotated Mild CN(C)CCOc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176204 KG Annotated Mild CN1CCC(Oc2ccnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc23)CC1 ZINC000096176217 KG Annotated Mild O=C(NCC#Cc1ccc2nccc(OC3CCNCC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176219 KG Annotated Mild CN(C)CCNc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176224 KG Annotated Mild CN(C)CCCNc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176225 KG Annotated Mild O=C(NCC#Cc1ccc2nccc(OC[C@@H]3CCCO3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176227 KG Annotated Mild O=C(NCC#Cc1ccc2nccc(OC[C@H]3CCCNC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176229 KG Annotated Mild CN(C)CCCOc1ccnc2ccc(C#CCNC(=O)c3cccn([C@H](CO)c4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176231 KG Annotated Mild CN(C)CCCOc1ccnc2ccc(C#CCNC(=O)c3ccnn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176236 KG Annotated Mild CCOc1ccnc2ccc(C#CCNC(=O)c3cccn([C@H](CO)c4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176246 KG Annotated Mild CCNc1c([N+](=O)[O-])cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176255 KG Annotated Mild O=C(NCC#Cc1ccc2ncnc(NCCc3ccccn3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176264 KG Annotated Mild O=C(NCC#Cc1ccc2ncnc(NC[C@H](O)c3ccccc3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176270 KG Annotated Mild C[C@H]1CN(C)CC[C@@H]1Nc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176282 KG Annotated Mild CC(C)(CO)CNc1ncnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176289 KG Annotated Mild CC1(CNc2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)COC1 ZINC000096176293 KG Annotated Mild CN1CC[C@H](CNc2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1 ZINC000096176295 KG Annotated Mild CN(C)C1CCN(c2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)CC1 ZINC000096176297 KG Annotated Mild CC1(O)CCN(c2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)CC1 ZINC000096176298 KG Annotated Mild CCN(CC)C(=O)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2c1 ZINC000096176326 KG Annotated Mild CC(C)NC(=O)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2c1 ZINC000096176331 KG Annotated Mild O=C(NCC#Cc1ccc2nccc(C3=CCNCC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176344 KG Annotated Mild O=C(NCC#Cc1ccc2nccc(C3=CCCNC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176345 KG Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C\C=C\C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000096248497 KG Annotated Mild in-man CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4[C@H]5CC6C[C@@H]4CC(O)(C6)C5)c4ccccc43)cc2)CC1 ZINC000096269572 KG Annotated Anodyne O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cn2)c2ccccc21 ZINC000096269576 KG Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2 ZINC000096270477 KG Annotated Anodyne CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2 ZINC000096270478 KG Annotated Anodyne CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ncccc1C ZINC000096270486 KG Annotated Anodyne CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCCS(=O)(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270853 KG Annotated Anodyne Cc1nc(-c2ccc([N+](=O)[O-])cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl ZINC000096271227 KG Annotated Bother COc1ccc(-c2nc(C)c(Cl)c(NC[C@H](NC(=O)CCCN3CCNCC3)c3ccccc3)n2)nc1 ZINC000096271231 KG Annotated Anodyne C[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@H]12 ZINC000096271405 KG Annotated Mild CC(C)[C@@H](NC(=O)[C@@H]1CCC[C@]1(O)CCN1CCOCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 ZINC000096272200 KG Annotated Anodyne CC(C)[C@@H](NC(=O)[C@H]1CCC[C@]1(O)CCN1CCOCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 ZINC000096272201 KG Annotated Anodyne CC(C)[C@@H](NC(=O)[C@@H]1CCC[C@@]1(O)CCN1CCOCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 ZINC000096272202 KG Annotated Anodyne CC(C)[C@@H](NC(=O)[C@H]1CCC[C@@]1(O)CCN1CCOCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 ZINC000096272203 KG Annotated Anodyne CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)CC2)nc1C(F)(F)F ZINC000096272828 KG Annotated Mild CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C(F)(F)F ZINC000096272850 KG Annotated Mild CCN(CC)c1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273509 KG Annotated Anodyne CCN(CC)c1ncc(N(CC)C(C)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273524 KG Annotated Anodyne CCN(CC)c1ncc(N(CC)C(=O)N2CCOCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 ZINC000096273528 KG Annotated Anodyne O=[N+]([O-])c1ccc([C@H]2NC(=S)NC3=C2CN(CCN2CCOCC2)C/C3=C\c2cccc([N+](=O)[O-])c2)cc1 ZINC000096282910 KG Annotated Bother O=[N+]([O-])c1ccc([C@@H]2NC(=S)NC3=C2CN(CCN2CCOCC2)C/C3=C\c2cccc([N+](=O)[O-])c2)cc1 ZINC000096282911 KG Annotated Bother COc1ccccc1/C=C1\CN(CCN2CCOCC2)CC2=C1NC(=S)N[C@@H]2c1ccccc1OC ZINC000096282912 KG Annotated Anodyne COc1ccccc1/C=C1\CN(CCN2CCOCC2)CC2=C1NC(=S)N[C@H]2c1ccccc1OC ZINC000096282913 KG Annotated Anodyne C[C@H](O)[C@H](NC(=O)c1ccc(N2CCC(CCCC3CCN(C(=O)CCC(=O)c4ccccc4)CC3)CC2)nc1)C(N)=O ZINC000096283469 KG Annotated Anodyne C[C@@H](O)[C@H](NC(=O)c1ccc(N2CCC(CCCC3CCN(C(=O)CCC(=O)c4ccccc4)CC3)CC2)nc1)C(N)=O ZINC000096283470 KG Annotated Anodyne C[C@H](O)[C@@H](NC(=O)c1ccc(N2CCC(CCCC3CCN(C(=O)CCC(=O)c4ccccc4)CC3)CC2)nc1)C(N)=O ZINC000096283471 KG Annotated Anodyne C[C@@H](O)[C@@H](NC(=O)c1ccc(N2CCC(CCCC3CCN(C(=O)CCC(=O)c4ccccc4)CC3)CC2)nc1)C(N)=O ZINC000096283472 KG Annotated Anodyne C[C@@H]1CN(c2ccc(C(=O)N3CCC[C@@H]3C(N)=O)cn2)CC[C@@H]1C(=O)COc1cccc2ccccc12 ZINC000096283481 KG Annotated Anodyne C[C@H]1CN(c2ccc(C(=O)N3CCC[C@@H]3C(N)=O)cn2)CC[C@@H]1C(=O)COc1cccc2ccccc12 ZINC000096283482 KG Annotated Anodyne O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2cccs2)CC1 ZINC000096283570 KG Annotated Anodyne Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5ccccn5)c5cc(F)ccc54)CC3)CC2)ccn1 ZINC000096285304 KG Annotated Anodyne C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c2ccccn2)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000096300924 KG Annotated Mild C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)[C@H]3CC[C@H](C3)C2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000096300929 KG Annotated Mild C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]2(Br)CBr)[C@]2(C)C(=O)C(Br)=C[C@@]12O ZINC000096888305 KG Annotated Reactive C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@@]2(Br)CBr)[C@]2(C)C(=O)C(Br)=C[C@@]12O ZINC000096888306 KG Annotated Reactive CN(C(=O)CCC(=O)CN)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O ZINC000096894176 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C3/C(=O)Nc4ccc(C#CCNC(=O)OCc5ccccc5)cc43)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000096900357 KG Annotated Mild CCCC(=O)O[C@H]1[C@H](Oc2cc(O)c3c(c2)C(=O)c2cc(C)cc(O)c2C3=O)O[C@@H](C)[C@H](O)[C@H]1OC(=O)CCC ZINC000096900491 KG Annotated Clean CO[C@H]1C[C@@H]([C@@H](O)[C@@](C)(OC)[C@H](C)OC)O[C@]2(O[C@](C)([C@H]3CC[C@@H]([C@H]4CC[C@H]([C@H]5O[C@](C)(O)[C@H](C)[C@@H](O)[C@@H]5C)O4)O3)[C@H](OC)[C@H]2C)[C@H]1C ZINC000096901083 KG Annotated Anodyne CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OCC(C)C)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1OCC(C)C ZINC000096901391 KG Annotated Mild CCCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)c2ccccc12 ZINC000096902042 KG Annotated Anodyne CCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)c2ccccc12 ZINC000096902043 KG Annotated Anodyne C[C@H](N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc2ccccc2c1)C(=O)OCc1ccccc1 ZINC000096902194 KG Annotated Clean C[C@H](N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc2ccccc2c1)C(=O)OCc1ccccc1 ZINC000096902195 KG Annotated Clean CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000096902248 KG Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CNC(=O)OC(C)(C)C ZINC000096902263 KG Annotated Mild COc1ccc(C[C@H]2C(=S)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=S)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000096902366 KG Annotated Anodyne C=C(C)[C@]12C[C@@H](COC(C)=O)[C@@]34O[C@]5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H]([C@H](C)CCCCCC[C@H]5O)[C@H]14)O2 ZINC000096902566 KG Annotated Mild CCCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@H]2OC[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3OCC(=O)c3ccccc3)[C@H]2OC(C)=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000096902791 KG Annotated Anodyne CCCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@H]2OC[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3OCC(=O)c3ccccc3)[C@H]2OC(C)=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000096902793 KG Annotated Anodyne CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC[C@](C)(O)C(C)(C)O1)C(C)(C)[C@H]2C3 ZINC000096902833 KG Annotated Anodyne CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC[C@]4(CO4)C(C)(C)O1)C(C)(C)[C@H]2C3 ZINC000096902869 KG Annotated Anodyne [N-]=[N+]=N[C@]1(CO[P@](=O)(N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)Oc2ccccc2)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O ZINC000096903005 KG Annotated Clean [N-]=[N+]=N[C@]1(CO[P@@](=O)(N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)Oc2ccccc2)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O ZINC000096903006 KG Annotated Clean C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2[C@@H](CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)N2CCO ZINC000096903091 KG Annotated Anodyne COc1ccc(C[C@H]2C(=S)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=S)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000096903133 KG Annotated Anodyne CC(C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@H]([C@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C ZINC000096903141 KG Annotated Anodyne C[C@H](N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc(Cl)c(Cl)c1)C(=O)OCc1ccccc1 ZINC000096903155 KG Annotated Clean C[C@H](N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc(Cl)c(Cl)c1)C(=O)OCc1ccccc1 ZINC000096903156 KG Annotated Clean CCO[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1 ZINC000096903174 KG Annotated Anodyne C[C@H](N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 ZINC000096903440 KG Annotated Clean CCOC(=O)[C@H](CC(C)C)N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc(Cl)c(Cl)c1 ZINC000096903537 KG Annotated Clean CCOC(=O)[C@H](CC(C)C)N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc(Cl)c(Cl)c1 ZINC000096903538 KG Annotated Clean COc1ccc(C[C@H]2C(=S)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=S)N2C)N(C)C3=O)cc1 ZINC000096903819 KG Annotated Anodyne C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]2(Br)CBr)[C@]2(C)C(=O)[C@@H](Br)[C@@H](Br)[C@@]12O ZINC000096903864 KG Annotated Reactive C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]2(Br)CBr)[C@]2(C)C(=O)[C@@H](Br)[C@H](Br)[C@@]12O ZINC000096903865 KG Annotated Anodyne C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]2(Br)CBr)[C@]2(C)C(=O)[C@H](Br)[C@@H](Br)[C@@]12O ZINC000096903866 KG Annotated Reactive C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]2(Br)CBr)[C@]2(C)C(=O)[C@H](Br)[C@H](Br)[C@@]12O ZINC000096903867 KG Annotated Anodyne CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CC[C@@H](C(=O)c3csc(CN4CCN(c5ccccc5)CC4)n3)[C@@H]21 ZINC000096904370 KG Annotated Anodyne C[C@@H]1C[C@@]2(O[C@H]3C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]31)O[C@@H](O)[C@]1(C)O[C@H]21 ZINC000096904408 KG Annotated Anodyne in-vitro C[C@@H]1C[C@@]2(O[C@H]3C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]31)O[C@@H](O)[C@]1(C)O[C@H]21 ZINC000096904409 KG Annotated Anodyne in-vitro COC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)/C=C/c1ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c1 ZINC000096905732 KG Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@]5(CCCCCCC[C@@H](C)[C@H]6[C@H](C)[C@H](O)[C@@](O)([C@H](O)[C@@](O)(COC(=O)c7ccccc7)[C@@H](O)[C@H]3[C@H]1O5)[C@@H]64)O2 ZINC000096906183 KG Annotated Mild C=C(C)[C@@]12O[C@@]3(/C=C/C=C/CCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)C(C)C ZINC000096906184 KG Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](c5ccccc5)(O[C@@H]1[C@@H]3[C@H](O)[C@](O)(COC(=O)/C=C/C=C/CCCCC)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@H]14)O2 ZINC000096906193 KG Annotated Mild COCCCn1c(=O)nc(-c2ccc(N3CCN(C)CC3)nc2)c2oc3ccc(-c4cnn(C)c4)cc3c21 ZINC000096906339 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](n2c(-c3cc4ccccc4oc3=O)nc3ccccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000096906691 KG Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](n2c(-c3c(C)c4ccccc4oc3=O)nc3ccccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000096906692 KG Annotated Anodyne CCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1 ZINC000096907663 KG Annotated Anodyne CCn1c(=O)c2c(nc(/C=C/c3ccc(OCCCC(=O)NCCCCCC(=O)OC)c(OC)c3)n2C)n(CC)c1=O ZINC000096907710 KG Annotated Anodyne CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)[C@H](N)c3ccccc3Cl)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C ZINC000096908012 KG Annotated Anodyne CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)OC[C@@]4(C(=O)[C@H](OC(=O)c5ccccc5)[C@@H]5C[C@](C)(OC(C)=O)[C@@H]5[C@@H]34)[C@H](OC(C)=O)[C@@H]12 ZINC000096909246 KG Annotated Anodyne CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)OC[C@@]4(C(=O)[C@H](OC(=O)c5ccccc5)[C@@H]5C[C@](C)(OC(C)=O)[C@H]5[C@@H]34)[C@H](OC(C)=O)[C@@H]12 ZINC000096909247 KG Annotated Anodyne Cc1ccccc1Nc1ccc(=O)n(Cc2cccc(NC(=O)N3CCC(C(=O)N4CCOCC4)CC3)c2)n1 ZINC000096909768 KG Annotated Anodyne COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc([C@@H](O)CN)cc1Br)[C@H]2O ZINC000096911585 KG Annotated Anodyne CCOC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)cn2C)cn1C ZINC000096914581 KG Annotated Anodyne CCOC(=O)c1nc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)cn2C)cn1C ZINC000096914582 KG Annotated Anodyne Cc1c(/C=N/N2CCN(C)CC2)c2ccccc2n1S(=O)(=O)c1ccc(I)cc1 ZINC000096921214 KG Annotated Mild C[C@@H](OC(=O)O[C@H]1CCCCc2ccccc21)OC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000096921565 KG Annotated Anodyne C[C@H](OC(=O)O[C@H]1CCCCc2ccccc21)OC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000096921566 KG Annotated Anodyne COc1cc(-c2c(C(=O)c3ccc(Br)cc3)[nH]c3[nH]c(=O)[nH]c(=O)c23)cc(OC)c1OC ZINC000096921756 KG Annotated Anodyne COc1ccc(-n2nnc(CC[C@H](O)CN3c4ccccc4[S@@](=O)c4ccc(N5CCOCC5)cc43)n2)cc1 ZINC000096922263 KG Annotated Anodyne COc1ccc(-n2nnc(CC[C@@H](O)CN3c4ccccc4[S@@](=O)c4ccc(N5CCOCC5)cc43)n2)cc1 ZINC000096922264 KG Annotated Anodyne COc1ccc(-n2nnc(CC[C@H](O)CN3c4ccccc4[S@](=O)c4ccc(N5CCOCC5)cc43)n2)cc1 ZINC000096922265 KG Annotated Anodyne COc1ccc(-n2nnc(CC[C@@H](O)CN3c4ccccc4[S@](=O)c4ccc(N5CCOCC5)cc43)n2)cc1 ZINC000096922266 KG Annotated Anodyne C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@]2(C)[C@H](C(=O)O)C[C@H]3O[C@]132 ZINC000096922413 KG Annotated Mild COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N2CCCC2)nc1 ZINC000096922844 KG Annotated Anodyne COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N2CCCCC2)nc1 ZINC000096922848 KG Annotated Anodyne COc1ccc(-c2nnc(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)o2)cc1 ZINC000096923033 KG Annotated Bother C=C1CC[C@@H]2[C@](C)(COC(=O)CCN3CCOCC3)[C@H](OC(=O)CCN3CCOCC3)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000096924243 KG Annotated Mild COc1c(C(=O)Nc2ccc(N(C)S(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C ZINC000096926935 KG Annotated Anodyne CC(C)(C)c1cc(N2CCC(O)=NC2=O)cc(C(=O)Nc2ccc(NS(=O)(=O)CCN3CCOCC3)cc2)c1O ZINC000096926939 KG Annotated Anodyne C=CCn1c(=O)c([C@@H]2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(Cl)ccc21 ZINC000096926948 KG Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(Cl)ccc21 ZINC000096926949 KG Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2ccccc21 ZINC000096928172 KG Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2ccccc21 ZINC000096928173 KG Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2ccccc21 ZINC000096928174 KG Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2ccccc21 ZINC000096928175 KG Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2ccccc21 ZINC000096928176 KG Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2ccccc21 ZINC000096928177 KG Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(C)ccc21 ZINC000096928184 KG Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(C)ccc21 ZINC000096928185 KG Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(OC)ccc21 ZINC000096928196 KG Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(OC)ccc21 ZINC000096928197 KG Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(OC)ccc21 ZINC000096928198 KG Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(OC)ccc21 ZINC000096928199 KG Annotated Mild C=CCn1c(=O)c([C@@H]2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(OC)ccc21 ZINC000096928200 KG Annotated Mild C=CCn1c(=O)c([C@H]2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(OC)ccc21 ZINC000096928201 KG Annotated Mild CCOC(=O)/C(CC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)=N\NC(=S)NCc1ccco1 ZINC000096929361 KG Annotated Mild CCOC(=O)/C(CC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)=N\NC(=S)NCc1cccnc1 ZINC000096929363 KG Annotated Mild CN(NC(=O)CC(=O)NN(C)C(=S)c1ccc2ncccc2c1)C(=S)c1ccc2ncccc2c1 ZINC000096929524 KG Annotated Reactive C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@@]5(C(=O)O[C@H]6C=C(C)[C@H]7[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]7C[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4O ZINC000096929781 KG Annotated Mild C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@@]5(C(=O)O[C@H]6C[C@@H](C)[C@@H]7[C@@H](OC(C)=O)C[C@H](O)[C@@]7(C)C[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4O ZINC000096929787 KG Annotated Mild C/C=C/C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@@]13C2=CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]31 ZINC000096933098 KG Annotated Anodyne COc1ccc(CCNS(=O)(=O)c2ccc(-n3cc(COc4ccc(C=O)cc4)nn3)cc2)cc1OC ZINC000096933865 KG Annotated Anodyne COc1ccc(CCNS(=O)(=O)c2ccc(-n3cc(COc4ccc([N+](=O)[O-])cc4)nn3)cc2)cc1OC ZINC000096933866 KG Annotated Bother O=C(CCCCCC(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)NCC(=O)Nc1ccc(O)c(CO)c1 ZINC000096934533 KG Annotated Clean O=C(CCCCCC(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)NCC(=O)Nc1ccc(CO)cc1 ZINC000096934535 KG Annotated Clean C=C1[C@@H](O)[C@@H](OC(C)=O)[C@@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](OC(C)=O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O1 ZINC000096937426 KG Annotated Mild C/C1=C\[C@@H](O)C(=O)/C=C/C=C/c2csc(n2)[C@@H](C)N2C(=O)C[C@@]([C@@](C)(O)C(=O)SCC(=O)OC(C)(C)C)(CC1)[S@@]2=O ZINC000096941692 KG Annotated Mild C/C1=C\[C@@H](O)C(=O)/C=C/C=C/c2csc(n2)[C@@H](C)N2C(=O)C[C@@]([C@@](C)(O)C(=O)SCC(=O)OC(C)(C)C)(CC1)[S@]2=O ZINC000096941693 KG Annotated Mild C/C1=C\[C@@H](O)C(=O)/C=C/C=C/c2csc(n2)[C@@H](C)N2C(=O)C[C@@]([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)(CC1)[S@@]2=O ZINC000096941699 KG Annotated Mild C/C1=C\[C@@H](O)C(=O)/C=C/C=C/c2csc(n2)[C@@H](C)N2C(=O)C[C@@]([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)(CC1)[S@]2=O ZINC000096941700 KG Annotated Mild COCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)CC(=O)N([C@H](C)c3nc(cs3)/C=C/C=C/C1=O)[S@]2=O ZINC000096941715 KG Annotated Mild COCCOCCOCC(=O)O[C@@H]1/C=C(\C)CC[C@]2([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)CC(=O)N([C@H](C)c3nc(cs3)/C=C/C=C/C1=O)[S@@]2=O ZINC000096941716 KG Annotated Mild C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1O[C@@H](n2cnc3nc[nH]c(=O)c32)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000096941717 KG Annotated Bother C/C1=C\[C@@H](OC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)/C=C/C=C/c2csc(n2)[C@@H](C)N2C(=O)C[C@@]([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)(CC1)[S@@]2=O ZINC000096941726 KG Annotated Mild C/C1=C\[C@@H](OC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)/C=C/C=C/c2csc(n2)[C@@H](C)N2C(=O)C[C@@]([C@@](C)(O)C(=O)SCc3oc(=O)oc3C)(CC1)[S@]2=O ZINC000096941727 KG Annotated Mild CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1 ZINC000097943133 KG Annotated Anodyne CC[C@@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](O)[C@](C)(OC(C)=O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C ZINC000098065445 KG Annotated Anodyne CC[C@@H](C)O[C@@]12CCC(=O)O[C@@H]1[C@H]1[C@@H](OC(C)=O)[C@](C)(O)C[C@]1(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(C)C ZINC000098065447 KG Annotated Anodyne N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=S)c2[C@]12C(=O)N(CCCCCCBr)c1ccccc12 ZINC000098082231 KG Annotated Reactive N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=S)c2[C@@]12C(=O)N(CCCCCCBr)c1ccccc12 ZINC000098082232 KG Annotated Reactive CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)CS[C@H]1c1coc3ccccc3c1=O)CCCC2 ZINC000098082489 KG Annotated Clean CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)CS[C@@H]1c1coc3ccccc3c1=O)CCCC2 ZINC000098082490 KG Annotated Clean CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H](O)[C@H](C)OCC/C(C)=C/C(=O)OC[C@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000098083283 KG Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H](O)[C@H](C)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000098083284 KG Annotated Anodyne CO[C@H]1[C@@H](CNCCCCCCCCCCNC[C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OC)O[C@@H]2OC(C)(C)O[C@H]12 ZINC000098084772 KG Annotated Anodyne C=C1C(=O)[C@H](O)[C@@]2(C)C(=C)CC[C@@H](C(=O)C(C)C)[C@@H]2[C@@]1(C)C[C@@H](OC(=O)/C(C)=C/C)[C@]1(O)COC(=O)C1 ZINC000098084793 KG Annotated Mild N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@]12C(=O)N(CCCCCCCCCCBr)c1ccccc12 ZINC000098085013 KG Annotated Reactive N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@@]12C(=O)N(CCCCCCCCCCBr)c1ccccc12 ZINC000098085014 KG Annotated Reactive CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1CC(=O)N(c2cccc(C(C)=O)c2)C(=O)N1Cc1ccccc1O ZINC000098085316 KG Annotated Clean CO[C@H]1[C@@H]([C@@H]2CC(=O)N(c3cccc(C(C)=O)c3)C(=O)N2Cc2ccccc2O)O[C@@H]2OC(C)(C)O[C@H]12 ZINC000098085317 KG Annotated Clean COc1cc2c(cc1Cc1ccccc1)cc(NCc1c(COP(=O)(O)O)cnc(C)c1O)c(=O)n2O ZINC000098207822 KG Annotated Anodyne CC1(C(=O)N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3C(F)(F)F)C[C@H]2C(=O)NC2(C=N)CC2)CC1 ZINC000098208607 KG Annotated Anodyne CC[C@]1(O)Cc2cc3c(c(O)c2[C@@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@@H]4C[C@H](O)[C@@H](O[C@H]5CCC(=O)[C@@H](C)O5)[C@H](C)O4)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000098208657 KG Annotated Anodyne in-vitro CC[C@]1(O)Cc2cc3c(c(O)c2[C@@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]4C[C@H](O)[C@@H](O[C@H]5CCC(=O)[C@@H](C)O5)[C@H](C)O4)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000098208658 KG Annotated Anodyne in-vitro CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000098208660 KG Annotated Anodyne in-vitro COCCO[C@@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC[C@H](C)N ZINC000098209042 KG Annotated Anodyne NCCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc1ccc2c(c1C(=O)O)OC[C@@H](CCC(=O)O)O2 ZINC000098209255 KG Annotated Anodyne CNC(=O)NC(=N)NCCC[C@H](NC(=O)Cn1nncc1CO/N=C/c1ccnc2ccccc12)C(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000098209426 KG Annotated Mild O=C1[C@H]2[C@@H](C(=O)N1CCC[N+]1(CCO)CCCC1)[C@@H]1CCCN1[C@H]2c1cc(-c2ccc(Cl)s2)on1 ZINC000098209622 KG Annotated Bother