COC(=O)[C@@]1(C)NC2=C(C1=O)[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000001483281 KD Annotated Mild in-vitro COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)C1=CN(C)C=CC1 ZINC000100021532 KD Annotated Anodyne COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C3=CN(C)C=CC3)C(C)(C)S[C@H]12 ZINC000100021533 KD Annotated Anodyne COc1cccc(OC)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)C1=CN(C)C=CC1 ZINC000100021535 KD Annotated Anodyne COc1cccc(OC)c1C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C3=CN(C)C=CC3)C(C)(C)S[C@H]12 ZINC000100021537 KD Annotated Anodyne C[C@@H](CNC(=O)C1=CN(C)C=CC1)OC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C ZINC000100021606 KD Annotated Anodyne C[C@H](CNC(=O)C1=CN(C)C=CC1)OC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C ZINC000100021608 KD Annotated Anodyne C[C@@H](CNC(=O)C1=CN(C)C=CC1)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C ZINC000100021610 KD Annotated Anodyne C[C@H](CNC(=O)C1=CN(C)C=CC1)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C ZINC000100021612 KD Annotated Anodyne O=C1[C@H]2[C@@H]3[C@H](CC[C@H]2C(=O)N1Cc1ccccc1)/C(=N/OC[C@@H](O)COCc1ccco1)C[C@@H](O)[C@H]3O ZINC000100024230 KD Annotated Mild 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)C1=CCCNC1)C2 ZINC000100055969 KD 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)C1=CCCNC1)C2 ZINC000100055972 KD Annotated Anodyne N#C[C@@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@H]2CN(C(=O)CO)C[C@H]21 ZINC000100083043 KD Annotated Mild COc1ccccc1S(=O)(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C ZINC000100083301 KD Annotated Anodyne CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000100087877 KD Annotated Mild in-vitro COC(=O)[C@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)C(=O)C(O)=C[C@@H](C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@@H]24 ZINC000100088275 KD Annotated Mild in-vitro C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(-n3cccn3)cc2)OCc2cn(nn2)CCCC1=O ZINC000100102715 KD Annotated Anodyne Cc1c2cc3c(c1O)C(=O)C[C@H](O3)c1ccc(O)c(c1)-c1cccc(c1O)C(=O)OC[C@H]1O[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100108651 KD Annotated Anodyne Cc1c2cc3c(c1O)C(=O)C[C@H](O3)c1ccc(O)c(c1)-c1ccc(O)c(c1)C(=O)OC[C@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000100108660 KD 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)C2=C(O)[C@@H](C)[C@@H](O)C3=C2C(=O)C=C(NC1=O)C3=O ZINC000100196807 KD 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)C2=C(O)[C@@H](C)[C@@H](O)C3=C2C(=O)C=C(NC1=O)C3=O ZINC000100196812 KD 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)C2=C(O)[C@@H](C)[C@H](O)C3=C2C(=O)C=C(NC1=O)C3=O ZINC000100196816 KD 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)C2=C(O)[C@@H](C)[C@H](O)C3=C2C(=O)C=C(NC1=O)C3=O ZINC000100196820 KD Annotated Mild in-vitro COc1ccccc1S(=O)(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C ZINC000100209666 KD Annotated Anodyne COc1ccccc1S(=O)(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C ZINC000100210500 KD Annotated Anodyne COC(=O)[C@]1(C)NC2=C(C1=O)[C@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000100304186 KD Annotated Mild in-vitro COC(=O)[C@@]1(C)NC2=C(C1=O)[C@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000100304189 KD Annotated Mild in-vitro 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]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000100304746 KD Annotated Clean in-vitro C[C@@H]1O[C@H](O[C@H]2C[C@@H]3O[C@@H](C)[C@]2(O)C2=C3C(=O)c3c(O)c4c(c(O)c3C2=O)[C@@H](C)O[C@H]2CC(=O)O[C@H]42)CC[C@@H]1O ZINC000100307999 KD Annotated Mild in-vitro C[C@@H]1O[C@H]2CC(=O)O[C@@H]2c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@@H]2C[C@H](O[C@@H]3CC[C@H](O)[C@H](C)O3)[C@]1(O)[C@H](C)O2 ZINC000100308006 KD Annotated Mild in-vitro C[C@@H]1O[C@H](O[C@H]2C[C@@H]3O[C@@H](C)[C@]2(O)C2=C3C(=O)c3c(O)c4c(c(O)c3C2=O)[C@@H](C)O[C@@H](CC(=O)O)C4)CC[C@@H]1O ZINC000100308165 KD Annotated Mild in-vitro C[C@@H]1O[C@@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@@H]2C[C@H](O[C@@H]3CC[C@H](O)[C@H](C)O3)[C@]1(O)[C@H](C)O2 ZINC000100308171 KD Annotated Mild in-vitro COc1ccccc1S(=O)(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C ZINC000100340581 KD Annotated Anodyne COc1ccccc1S(=O)(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000100341732 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2O[C@@H]2[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]2[C@H](O)[C@]3(C)O[C@]3(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000100371894 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H]1[C@@H]2O[C@@H]2[C@@](C)(O)C(=O)[C@@H](C)C[C@@H]2O[C@H]2[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000100371899 KD Annotated Anodyne in-vitro biogenic C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)CC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O ZINC000100371951 KD Annotated Mild fda C=C[C@H]1[C@H](C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@H]1/C(=C/O)C(=O)OC ZINC000100372028 KD Annotated Mild in-vitro biogenic COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@@H](C)O1 ZINC000100374062 KD 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](N(C)C)[C@@H](O)[C@@H](C)O1 ZINC000100374066 KD 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](N(C)C)[C@@H](O)[C@@H](C)O1 ZINC000100374069 KD Annotated Clean C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1ccc(-n2cccn2)cc1 ZINC000100374703 KD Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]2[C@H](OC(C)=O)[C@]2(OCO[C@@]25C[C@H](OC)[C@H]2C[C@]3(O)[C@@H]5[C@H]2OC)[C@H]14 ZINC000100381822 KD Annotated Anodyne CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@H]3C(=O)C1=C2O ZINC000100387114 KD Annotated Mild in-vitro CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@@H]3[C@H](C(=O)C1=C2O)C(O)=C(C(N)=O)C(=O)[C@H]3N(C)C ZINC000100387118 KD Annotated Mild in-vitro Nc1nonc1-n1nnc(C(=O)NN/C=C2\C=C(Br)C=CC2=O)c1CSC1=NCCS1 ZINC000100527336 KD Annotated Reactive Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2O)C(=O)[C@@H]2[C@@H](O)[C@H]1[C@@H]1[C@H](O)[C@H]3C(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)[C@@]321 ZINC000100560357 KD Annotated Mild CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C\C=C/[C@H]([C@@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000100604258 KD Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000100604262 KD Annotated Anodyne O=c1nc(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)CC2)nc2n(Cc3ccc(F)cc3)[nH]nc1-2 ZINC000100607722 KD Annotated Anodyne CC(C)(NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)N1CCOCC1)C(=O)c1nc2ncccc2o1 ZINC000100730508 KD Annotated Anodyne CC[C@H](NC(=O)[C@H](CS(=O)(=O)Cc1ccccn1)NC1=NS(=O)(=O)c2ccccc21)C(=O)c1nc(-c2ccccc2)no1 ZINC000100731763 KD Annotated Anodyne C/C(=N\S(=O)(=O)c1cccnc1)N[C@@H](CS(=O)(=O)Cc1ccccc1OC(F)F)C(=O)NCC#N ZINC000100731823 KD Annotated Mild CC(=O)O[C@H]1[C@H]2[C@]3(CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@]21O)CO3 ZINC000100751780 KD Annotated Anodyne CC[C@H](C)[C@@H](NC1=C(Br)C(=O)C(N[C@@H](C)C(=O)OC)=C(Br)C1=O)C(=O)OC ZINC000100752235 KD Annotated Mild CCCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21 ZINC000100754055 KD Annotated Mild CCCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21 ZINC000100754062 KD Annotated Mild CCCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 ZINC000100754068 KD Annotated Mild CCCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21 ZINC000100754072 KD Annotated Mild CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCCC4)[C@H]3[C@H](O)[C@@H]12 ZINC000100754106 KD Annotated Mild CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCCC4)[C@H]3[C@H](O)[C@H]12 ZINC000100754112 KD Annotated Mild CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCCC4)[C@@H]3[C@H](O)[C@@H]12 ZINC000100754119 KD Annotated Mild CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCCC4)[C@@H]3[C@H](O)[C@H]12 ZINC000100754126 KD Annotated Mild CC(C)CCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21 ZINC000100754216 KD Annotated Mild CC(C)CCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21 ZINC000100754219 KD Annotated Mild CC(C)CCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 ZINC000100754222 KD Annotated Mild CC(C)CCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21 ZINC000100754227 KD Annotated Mild CC(C)CSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21 ZINC000100754232 KD Annotated Mild CC(C)CSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21 ZINC000100754234 KD Annotated Mild CC(C)CSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 ZINC000100754242 KD Annotated Mild CC(C)CSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21 ZINC000100754246 KD Annotated Mild CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3[C@H](O)[C@@H]12 ZINC000100754267 KD Annotated Mild CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3[C@H](O)[C@H]12 ZINC000100754272 KD Annotated Mild CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3[C@H](O)[C@@H]12 ZINC000100754275 KD Annotated Mild CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3[C@H](O)[C@H]12 ZINC000100754277 KD Annotated Mild CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC(C)(C)C)[C@H]3[C@H](O)[C@H]12 ZINC000100754304 KD Annotated Mild CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC(C)(C)C)[C@@H]3[C@H](O)[C@H]12 ZINC000100754307 KD Annotated Mild CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC(C)(C)C)[C@H]3[C@H](O)[C@@H]12 ZINC000100754313 KD Annotated Mild CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC(C)(C)C)[C@@H]3[C@H](O)[C@@H]12 ZINC000100754317 KD Annotated Mild C[C@@]12C(=O)C=CCC1=CC[C@@H]1[C@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@@H]4C[C@@]5(C)[C@@H](CO[C@@]16O[C@@]32[C@H]5C6=O)C(=O)O4 ZINC000100772774 KD Annotated Mild in-man endogenous C[C@@]12C(=O)C=CCC1=CC[C@@H]1[C@H]2CC[C@]2(O)C(=O)O[C@]3(C)[C@@H]4C[C@@]5(C)[C@@H](CO[C@@]16O[C@]23[C@H]5C6=O)C(=O)O4 ZINC000100772777 KD Annotated Mild in-man endogenous C[C@@]12C(=O)C=CCC1=CC[C@@H]1[C@H]2CC[C@@]2(O)C(=O)O[C@@]3(C)[C@@H]4C[C@@]5(C)[C@@H](CO[C@@]16O[C@]23[C@H]5C6=O)C(=O)O4 ZINC000100772779 KD Annotated Mild in-man endogenous C[C@@]12C(=O)C=CCC1=CC[C@@H]1[C@H]2CC[C@@]2(O)C(=O)O[C@]3(C)[C@@H]4C[C@@]5(C)[C@@H](CO[C@@]16O[C@]23[C@H]5C6=O)C(=O)O4 ZINC000100772781 KD Annotated Mild in-man endogenous C/C=C(\C)C(=O)O[C@@H]1CN2CCC[C@@H]2[C@@H]1COC(=O)/C=C/c1ccc(O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000100773232 KD Annotated Anodyne in-man endogenous C/C=C(\C)C(=O)O[C@H]1CN2CCC[C@@H]2[C@@H]1COC(=O)/C=C/c1ccc(O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000100773234 KD Annotated Anodyne in-man endogenous CC[C@@H]1/N=C(/O)C[C@H](c2ccccc2)/N=C(\O)[C@@H]2[C@@H](Cl)[C@@H](Cl)CN2C(=O)[C@@H](CO)/N=C(/O)[C@@H](CO)/N=C/1O ZINC000100773562 KD Annotated Reactive in-man endogenous CC[C@H]1/N=C(/O)C[C@H](c2ccccc2)/N=C(\O)[C@@H]2[C@@H](Cl)[C@@H](Cl)CN2C(=O)[C@@H](CO)/N=C(/O)[C@@H](CO)/N=C/1O ZINC000100773565 KD Annotated Reactive in-man endogenous CC[C@@H]1/N=C(/O)C[C@@H](c2ccccc2)/N=C(\O)[C@@H]2[C@@H](Cl)[C@@H](Cl)CN2C(=O)[C@@H](CO)/N=C(/O)[C@@H](CO)/N=C/1O ZINC000100773566 KD Annotated Reactive in-man endogenous CC[C@H]1/N=C(/O)C[C@@H](c2ccccc2)/N=C(\O)[C@@H]2[C@@H](Cl)[C@@H](Cl)CN2C(=O)[C@@H](CO)/N=C(/O)[C@@H](CO)/N=C/1O ZINC000100773570 KD Annotated Reactive in-man endogenous COc1cc(/C=C\C(=O)NCCCCNC(=N)N)cc2c1O[C@H](c1ccc(O)cc1)[C@H]2C(=O)NCCCCNC(=N)N ZINC000100773571 KD Annotated Anodyne in-man endogenous N=C(N)NCCCCNC(=O)/C=C\c1cc(O)c2c(c1)[C@H](C(=O)NCCCCNC(=N)N)[C@@H](c1ccc(O)cc1)O2 ZINC000100773576 KD Annotated Anodyne in-man endogenous COCO[C@@H]1C(=O)O[C@H]2O[C@@]34C[C@@H](Br)[C@H](OCOC)[C@@]35[C@@H](C[C@@H](C(C)(C)C)[C@@]125)OC4=O ZINC000100773773 KD Annotated Reactive COCO[C@@H]1C(=O)O[C@H]2O[C@@]34C[C@@H](Br)[C@H](OCOC)[C@]35[C@@H](C[C@@H](C(C)(C)C)[C@@]125)OC4=O ZINC000100773776 KD Annotated Reactive COCO[C@@H]1C(=O)O[C@H]2O[C@@]34C[C@@H](Br)[C@H](OCOC)[C@@]35[C@@H](C[C@@H](C(C)(C)C)[C@]125)OC4=O ZINC000100773780 KD Annotated Reactive CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H]1[C@@H](O)[C@@H](C3=O)[C@@]23C(=O)c4c(O)c(C)cc(O)c4C(=O)C2=C(O)C[C@@H](O)[C@H]13 ZINC000100774268 KD Annotated Mild in-man endogenous CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H]1[C@@H](O)[C@@H](C3=O)[C@@]23C(=O)c4c(O)c(C)cc(O)c4C(=O)C2=C(O)C[C@H](O)[C@H]13 ZINC000100774271 KD Annotated Mild in-man endogenous CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1[C@@H]2[C@H](O)CC(O)=C4C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@]42[C@H](C3=O)[C@@H]1O ZINC000100774273 KD Annotated Mild in-man endogenous CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1[C@@H]2[C@@H](O)CC(O)=C4C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@]42[C@H](C3=O)[C@@H]1O ZINC000100774275 KD Annotated Mild in-man endogenous CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H]1[C@@H](O)[C@@H](C3=O)[C@@]23C(=O)c4cc(C)cc(O)c4C(=O)C2=C(O)C[C@@H](O)[C@H]13 ZINC000100774279 KD Annotated Mild in-man endogenous CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H]1[C@@H](O)[C@@H](C3=O)[C@@]23C(=O)c4cc(C)cc(O)c4C(=O)C2=C(O)C[C@H](O)[C@H]13 ZINC000100774280 KD Annotated Mild in-man endogenous CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1[C@@H]2[C@H](O)CC(O)=C4C(=O)c5c(O)cc(C)cc5C(=O)[C@]42[C@H](C3=O)[C@@H]1O ZINC000100774282 KD Annotated Mild in-man endogenous CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1[C@@H]2[C@@H](O)CC(O)=C4C(=O)c5c(O)cc(C)cc5C(=O)[C@]42[C@H](C3=O)[C@@H]1O ZINC000100774284 KD Annotated Mild in-man endogenous C[C@@]12C(=O)C=CC=C1C=C[C@@H]1[C@H]2CC[C@]2(O)C(=O)O[C@]3(C)[C@H]4C[C@]5(C)[C@H](CO[C@]16C(=O)O[C@@]23[C@@H]56)C(=O)O4 ZINC000100783364 KD Annotated Anodyne in-man endogenous C[C@@]12C(=O)C=CC=C1C=C[C@@H]1[C@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@]5(C)[C@H](CO[C@]16C(=O)O[C@]32[C@@H]56)C(=O)O4 ZINC000100783366 KD Annotated Anodyne in-man endogenous C[C@@]12C(=O)C=CC=C1C=C[C@@H]1[C@H]2CC[C@@]2(O)C(=O)O[C@]3(C)[C@H]4C[C@]5(C)[C@H](CO[C@]16C(=O)O[C@@]23[C@@H]56)C(=O)O4 ZINC000100783370 KD Annotated Anodyne in-man endogenous C[C@@]12C(=O)C=CC=C1C=C[C@@H]1[C@H]2CC[C@@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@]5(C)[C@H](CO[C@]16C(=O)O[C@@]23[C@@H]56)C(=O)O4 ZINC000100783373 KD Annotated Anodyne in-man endogenous N[C@H]1CC[C@H](CNC(=O)[C@H]2C=CCn3c(=O)n([C@H](CSc4ccc(Br)cc4)C(=O)O)c(=O)n32)CC1 ZINC000100786954 KD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@H]2C=CCn3c(=O)n([C@@H](CSc4ccc(Br)cc4)C(=O)O)c(=O)n32)CC1 ZINC000100786956 KD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n([C@H](CSc4ccc(Br)cc4)C(=O)O)c(=O)n32)CC1 ZINC000100786958 KD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n([C@@H](CSc4ccc(Br)cc4)C(=O)O)c(=O)n32)CC1 ZINC000100786959 KD Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=C4\C=CC(=O)C(I)=C4)c(C)c(O)c3N1C[C@H]1N[C@@H]12 ZINC000100822198 KD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(I)c4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000100822840 KD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(I)c4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000100822841 KD Annotated Mild CC(=O)O[C@@H]1C2=CCC[C@]3(C)C2=C(C(=O)O[C@H]3c2ccoc2)[C@]2(O)[C@@]1(O)C(=O)C(C)(C)[C@@]13O[C@H]1C(=O)O[C@]23C ZINC000100823554 KD Annotated Anodyne in-man CC(=O)O[C@H]1C2=CCC[C@]3(C)C2=C(C(=O)O[C@H]3c2ccoc2)[C@]2(O)[C@@]1(O)C(=O)C(C)(C)[C@@]13O[C@H]1C(=O)O[C@]23C ZINC000100823555 KD Annotated Anodyne in-man CC(=O)O[C@@H]1C2=CCC[C@@]3(C)C2=C(C(=O)O[C@H]3c2ccoc2)[C@]2(O)[C@@]1(O)C(=O)C(C)(C)[C@@]13O[C@H]1C(=O)O[C@]23C ZINC000100823557 KD Annotated Anodyne in-man CC(=O)O[C@H]1C2=CCC[C@@]3(C)C2=C(C(=O)O[C@H]3c2ccoc2)[C@]2(O)[C@@]1(O)C(=O)C(C)(C)[C@@]13O[C@H]1C(=O)O[C@]23C ZINC000100823559 KD Annotated Anodyne in-man CC(C)(O[C@@H]1O[C@@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 ZINC000100827591 KD Annotated Anodyne in-man CC(C)(O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 ZINC000100827593 KD Annotated Anodyne in-man CC(C)(O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 ZINC000100827595 KD Annotated Anodyne in-man CC(C)(O[C@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 ZINC000100827596 KD Annotated Anodyne in-man C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O ZINC000100829465 KD Annotated Mild in-man C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O ZINC000100829466 KD Annotated Mild in-man C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O ZINC000100829467 KD Annotated Mild in-man C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O ZINC000100829468 KD Annotated Mild in-man O=C(CC(=O)N1CCC(=O)Nc2ccccc21)CN1CCN(C(=O)CN2C(=O)C(=O)c3cc(Cl)ccc32)CC1 ZINC000100834666 KD Annotated Anodyne Cc1cccc2c1C(O)=C1C(=O)[C@H]3C(O)=C(C(=O)NNC4(C(=O)O)CCCC4)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@@]2(C)O ZINC000100854175 KD Annotated Reactive Cc1cccc2c1C(O)=C1C(=O)[C@H]3C(O)=C(C(=O)NNC4(C(=O)O)CCCC4)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@]2(C)O ZINC000100854179 KD Annotated Reactive Cc1cccc2c1C(O)=C1C(=O)[C@@H]3C(O)=C(C(=O)NNC4(C(=O)O)CCCC4)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@@]2(C)O ZINC000100854181 KD Annotated Reactive Cc1cccc2c1C(O)=C1C(=O)[C@@H]3C(O)=C(C(=O)NNC4(C(=O)O)CCCC4)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@]2(C)O ZINC000100854185 KD Annotated Reactive COCCCNCCC(=O)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCNCCCOC)cc3C(=O)[C@@H]2C=C1 ZINC000100903155 KD Annotated Clean COCCCNCCC(=O)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCNCCCOC)cc3C(=O)[C@H]2C=C1 ZINC000100903157 KD Annotated Clean COCCCNCCC(=O)NC1=C[C@H]2C(=O)c3ccc(NC(=O)CCNCCCOC)cc3C(=O)[C@@H]2C=C1 ZINC000100903160 KD Annotated Clean COCCOCCCNCCC(=O)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCNCCCOCCOC)cc3C(=O)[C@@H]2C=C1 ZINC000100906222 KD Annotated Clean COCCOCCCNCCC(=O)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCNCCCOCCOC)cc3C(=O)[C@H]2C=C1 ZINC000100906225 KD Annotated Clean COCCOCCCNCCC(=O)NC1=C[C@H]2C(=O)c3ccc(NC(=O)CCNCCCOCCOC)cc3C(=O)[C@@H]2C=C1 ZINC000100906227 KD Annotated Clean COC(=O)[C@@H](CSc1ccc(OC)cc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000100946136 KD Annotated Anodyne COC(=O)[C@H](CSc1ccc(OC)cc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000100946144 KD Annotated Anodyne COC(=O)[C@@H](CSc1ccc(OC)cc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000100946157 KD Annotated Anodyne COC(=O)[C@H](CSc1ccc(OC)cc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000100946162 KD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@H]2C=CCn3c(=O)n([C@H](CSc4ccc(Cl)cc4)C(=O)O)c(=O)n32)CC1 ZINC000100946224 KD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@H]2C=CCn3c(=O)n([C@@H](CSc4ccc(Cl)cc4)C(=O)O)c(=O)n32)CC1 ZINC000100946231 KD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n([C@H](CSc4ccc(Cl)cc4)C(=O)O)c(=O)n32)CC1 ZINC000100946235 KD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n([C@@H](CSc4ccc(Cl)cc4)C(=O)O)c(=O)n32)CC1 ZINC000100946241 KD Annotated Anodyne COC(=O)[C@H](CSc1ccc(Cl)cc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000100946512 KD Annotated Anodyne COC(=O)[C@@H](CSc1ccc(Cl)cc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000100946516 KD Annotated Anodyne COC(=O)[C@H](CSc1ccc(Cl)cc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000100946522 KD Annotated Anodyne COC(=O)[C@@H](CSc1ccc(Cl)cc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000100946526 KD Annotated Anodyne COC(=O)[C@H](CSC1CCCCC1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000100946573 KD Annotated Anodyne COC(=O)[C@@H](CSC1CCCCC1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000100946583 KD Annotated Anodyne COC(=O)[C@H](CSC1CCCCC1)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000100946593 KD Annotated Anodyne COC(=O)[C@@H](CSC1CCCCC1)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000100946596 KD Annotated Anodyne O=C(CC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](O)C1)Nc1cc(NC(=O)c2cc3ccccc3s2)cc(C(=O)O)c1 ZINC000101023937 KD Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@]1(CO)C/C1=C\n1cnc2c(O)nc(N)nc21)Oc1ccccc1 ZINC000101024576 KD Annotated Anodyne COC(=O)[C@H](C)N[P@@](=O)(OC[C@]1(CO)C/C1=C/n1cnc2c(O)nc(N)nc21)Oc1ccccc1 ZINC000101027656 KD Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@]1(CO)C/C1=C/n1cnc2c(O)nc(N)nc21)Oc1ccccc1 ZINC000101027659 KD Annotated Anodyne COCCOC(=O)NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=N2 ZINC000101043790 KD Annotated Anodyne C#CCOC(=O)NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2 ZINC000101044582 KD Annotated Mild CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NN4CCC4)ccc3N2)c(O)c2cccnc21 ZINC000101047086 KD Annotated Anodyne CNS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=N2 ZINC000101047281 KD Annotated Anodyne CNS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3ccccc3n(NC3CCC3)c1=O)=N2 ZINC000101050991 KD Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC4CCNCC4)ccc3N2)c(O)c2cccnc21 ZINC000101052271 KD Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NN4CCCC4)ccc3N2)c(O)c2cccnc21 ZINC000101053675 KD Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC(=O)OCCN)ccc3N2)c(O)c2cccnc21 ZINC000101057669 KD Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC(=O)OCC(=O)O)ccc3N2)c(O)c2cccnc21 ZINC000101085902 KD Annotated Anodyne COC(=O)NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2 ZINC000101104883 KD Annotated Anodyne COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@@]1(Cc2c(O)c4c(c(O)c2O1)C(=O)C(OC)=CC4=O)C[C@@H]3O ZINC000101112654 KD Annotated Mild COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@]1(Cc2c(O)c4c(c(O)c2O1)C(=O)C(OC)=CC4=O)C[C@@H]3O ZINC000101112655 KD Annotated Mild COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@@]1(Cc2c(O)c4c(c(O)c2O1)C(=O)C(OC)=CC4=O)C[C@H]3O ZINC000101112656 KD Annotated Mild COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@]1(Cc2c(O)c4c(c(O)c2O1)C(=O)C(OC)=CC4=O)C[C@H]3O ZINC000101112657 KD Annotated Mild CC(=O)O[C@H]1C[C@@]23COC(=O)[C@H]4O[C@@]45CCO/C(=C\C/C=C\C(=O)O[C@@H]4C[C@@H](O[C@@H]2C=C1C)[C@@]1(CO1)[C@]43C)[C@@H]5O ZINC000101112866 KD Annotated Anodyne CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H]1[C@@H]2[C@H](O)CC(O)=C4C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@]42[C@H](C3=O)[C@@H]1O ZINC000101158654 KD Annotated Mild in-man CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H]1[C@@H]2[C@H](O)CC(O)=C4C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@@]42[C@H](C3=O)[C@@H]1O ZINC000101158655 KD Annotated Mild in-man CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1[C@@H](O)[C@@H](C3=O)[C@@]23C(=O)c4c(O)c(C)cc(O)c4C(=O)C2=C(O)C[C@@H](O)[C@H]13 ZINC000101158657 KD Annotated Mild in-man CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1[C@@H](O)[C@@H](C3=O)[C@]23C(=O)c4c(O)c(C)cc(O)c4C(=O)C2=C(O)C[C@@H](O)[C@H]13 ZINC000101158659 KD Annotated Mild in-man CCN(CC)CCNC(=O)c1c[nH]c2ccc(N/C=c3/s/c(=C(/C#N)C(=O)NCC(F)(F)F)n(CC)c3=O)cc12 ZINC000101204369 KD Annotated Mild CCn1c(=O)/c(=C\Nc2cccc(NC(=O)C(C)(C)C)c2)s/c1=C(/C#N)C(=O)NC1(CO)CCCC1 ZINC000101204998 KD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C=C(O/C(=N/C4CCCCC4)NC4CCCCC4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000101213760 KD Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(O/C(=N/C3CCCCC3)NC3CCCCC3)=CC1=O)[C@@H]2COC(N)=O ZINC000101213764 KD Annotated Mild CO[C@]12[C@@H]3[C@@H](CN1C1=C(C(=O)C(=N)C(C)=C1O)[C@@H]2COC(N)=O)N3C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000101273343 KD Annotated Mild CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CNS(N)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1 ZINC000101288021 KD Annotated Anodyne CO[C@H]1O[C@@]2(C)CC[C@H]3C[C@]2(O[C@@H]2O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31COC(=O)c1ccccc1 ZINC000101324536 KD Annotated Anodyne CC(=O)O[C@H]1C[C@]23CO[C@]1(C)[C@@H](Br)[C@H]2O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)[C@]12CO2 ZINC000101332026 KD Annotated Reactive CC1=C[C@H]2O[C@H]3[C@H](O)[C@@H](OC(=O)CBr)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)CBr)CC1 ZINC000101333358 KD Annotated Reactive CC1=C[C@H]2O[C@H]3[C@H](O)[C@@H](OC(=O)CBr)[C@@](C)([C@@]34CO4)[C@@]2(COC(=O)CBr)CC1 ZINC000101333366 KD Annotated Reactive CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(I)cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101336471 KD Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(I)cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000101336477 KD Annotated Mild C=C(C(=O)OC)[C@@H]1C[C@H](OC(C)=O)C2=C[C@H](C[C@@]3(C)O[C@H]3C(=O)/C=C(/C)C(=O)[C@H]1OC(C)=O)OC2=O ZINC000101446058 KD Annotated Mild Nc1n[nH]cc1C(=O)N1C[C@H]2C[C@@H](CN(C(=O)CN3CCC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)C2)C1 ZINC000101457149 KD Annotated Anodyne Nc1n[nH]cc1C(=O)N1C[C@@H]2C[C@H](CN(C(=O)CN3CCC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)C2)C1 ZINC000101457158 KD Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(I)cc4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000101467197 KD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(I)cc4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000101467204 KD Annotated Mild CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C(=O)OCC(=O)N(CC)[C@@H]1CCS(=O)(=O)C1 ZINC000101475656 KD Annotated Anodyne CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C(=O)OCC(=O)N(CC)[C@H]1CCS(=O)(=O)C1 ZINC000101475659 KD Annotated Anodyne CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1C(=O)OCC(=O)N(CC)[C@@H]1CCS(=O)(=O)C1 ZINC000101475664 KD Annotated Anodyne CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1C(=O)OCC(=O)N(CC)[C@H]1CCS(=O)(=O)C1 ZINC000101475666 KD Annotated Anodyne CC[C@@H](C)N(C(=O)COC(=O)[C@@H]1C(C(=O)OC)=C(C)N=C(C)/C1=C(/O)OC)[C@@H]1CCS(=O)(=O)C1 ZINC000101476733 KD Annotated Anodyne CC[C@H](C)N(C(=O)COC(=O)[C@@H]1C(C(=O)OC)=C(C)N=C(C)/C1=C(/O)OC)[C@@H]1CCS(=O)(=O)C1 ZINC000101476735 KD Annotated Anodyne CC[C@@H](C)N(C(=O)COC(=O)[C@@H]1C(C(=O)OC)=C(C)N=C(C)/C1=C(/O)OC)[C@H]1CCS(=O)(=O)C1 ZINC000101476737 KD Annotated Anodyne CC[C@H](C)N(C(=O)COC(=O)[C@@H]1C(C(=O)OC)=C(C)N=C(C)/C1=C(/O)OC)[C@H]1CCS(=O)(=O)C1 ZINC000101476741 KD Annotated Anodyne Cc1ccccc1-n1c(=O)[nH]c(O)c(C(c2ccncc2)c2c(O)[nH]c(=O)n(-c3ccccc3C)c2=O)c1=O ZINC000101480259 KD Annotated Anodyne C/C=C(/C)C(=O)OC[C@H]1C2=C(C=C3[C@H]4c5c(O)c(OC)c(C)c(O)c5C(=O)[C@@H](C(=O)N31)N4C)C(=O)C(C)=C(OC)C2=O ZINC000101505925 KD Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2OC(=O)[C@@H](Cc1ccccc1)NC(=O)/C=C/C(=O)O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O ZINC000101507849 KD Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2OC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/C(=O)O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O ZINC000101507852 KD Annotated Mild COc1cc(O)c2c(c1)C(=O)[C@]13C(=C(O)[C@H]4[C@@H](O)[C@H]1[C@H]1[C@H](O)[C@H]3C(O)=C3C(=O)c5c(O)cc(OC)cc5C(=O)[C@@]341)C2=O ZINC000101511919 KD Annotated Mild COc1cc(O)c2c(c1)C(=O)[C@]13C(=C(O)[C@H]4[C@@H](O)[C@H]1[C@H]1[C@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(OC)cc5C(=O)[C@@]341)C2=O ZINC000101511921 KD Annotated Mild CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]4(C)OC[C@@]23[C@@H]14 ZINC000101520530 KD Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2OC(=O)[C@H](N)Cc1ccccc1)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O ZINC000101567050 KD Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2OC(=O)[C@@H](N)Cc1ccccc1)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O ZINC000101567055 KD Annotated Mild CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](O)[C@@]3(O)[C@H](/C=C(/C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C ZINC000101579280 KD Annotated Anodyne CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCNCCCCNCCCN)C(=O)[C@@]12C ZINC000101581658 KD Annotated Mild C=C1/C=C/[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)CC[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000101599622 KD Annotated Reactive in-vitro biogenic CC(=O)O[C@H]1CC[C@@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@@]3(O)[C@@H](OC(=O)[C@@H]3C)[C@@H]3O[C@]3(C)CC[C@H](OC(C)=O)[C@@]12C ZINC000101618883 KD Annotated Anodyne CCCOC(=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@@H](O)[C@]34O[C@]3(C)C(=O)O[C@H]4/C=C(/C)CC[C@H]2OC(C)=O)[C@@]1(C)O ZINC000101622345 KD Annotated Anodyne CCCOC(=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@@H](O)[C@]34O[C@]3(C)C(=O)O[C@H]4/C=C(/C)CC[C@H]2OC(C)=O)[C@@]1(C)O ZINC000101622348 KD Annotated Anodyne CC(C)n1c(=O)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@H](O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 ZINC000101633401 KD Annotated Anodyne CC(=O)O[C@H]1CC[C@]2(CO2)[C@@H]2[C@@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C ZINC000101641403 KD Annotated Anodyne COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(C3C[C@@H]4CC[C@@H](C3)N4C)CC2)c(C)c1 ZINC000101646884 KD Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C\[C@@H]3OC(=O)[C@H](C)[C@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000101665687 KD Annotated Mild C=C1C[C@]23[C@@H](O)[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46[C@@H]([C@@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36)N(C)C5 ZINC000101669518 KD Annotated Mild C[C@@H]1CC(O)=C2C(=O)c3c(O)ccc(-c4ccc(O)c5c4O[C@@]4(CO)C(=C(O)C[C@@H](C)[C@H]4O)C5=O)c3O[C@]2(CO)[C@@H]1O ZINC000101672317 KD Annotated Mild CCC(=O)O[C@@H]1C[C@@]2(OC(C)=O)[C@@]3(C)C=C[C@@H](OC(C)=O)[C@](C)(O)[C@@H]3[C@@]2(OC(C)=O)[C@]23O[C@]2(C)C(=O)O[C@H]3C=C1C ZINC000101674994 KD Annotated Anodyne COC(=O)[C@@]12OC[C@]34[C@H](CC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@H]31)C[C@@H](C(C)=O)[C@](C)(CC(=O)O)[C@H]4[C@@H](O)[C@@H]2O ZINC000101681369 KD Annotated Anodyne CC(=O)O[C@H]1C=C[C@@](C)(O)[C@@H]2[C@H](OC(C)=O)[C@@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)CC[C@H](OC(C)=O)[C@@]12C ZINC000101686792 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]([C@H]1C)[C@@]1(O)[C@]34O[C@]3(C)C(=O)O[C@H]4C=C(C)CC[C@]12OC(C)=O ZINC000101693782 KD Annotated Anodyne CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CC[C@H](OC(C)=O)[C@]12C)CO3 ZINC000101693785 KD Annotated Anodyne C=C1/C=C/[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@H]3O[C@@]3(C)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000101696423 KD Annotated Reactive COc1ccc(O[P@@](=O)(NC(C)(C)C(=O)OCc2ccccc2)OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1 ZINC000101706100 KD Annotated Anodyne COc1ccc(O[P@@](=O)(NC(C)(C)C(=O)OCc2ccccc2)OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1 ZINC000101706102 KD Annotated Anodyne C/C1=C\[C@@H](OC(=O)CNC=O)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 ZINC000101757736 KD Annotated Reactive C/C1=C\[C@@H](OC(=O)CNC=O)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 ZINC000101757739 KD Annotated Reactive [N-]=[N+]=N[C@]1(CO[P@@](=O)(NCC(=O)OCc2ccccc2)Oc2ccccc2)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O ZINC000101760404 KD Annotated Clean CC(C)OC(=O)C(C)(C)N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000101802865 KD 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)Oc1ccccc1 ZINC000101811336 KD Annotated Clean CCCCOC(=O)[C@@H](C)N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000101818400 KD Annotated Clean COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)CS[C@H]2c2ccc(OC)cc2)cc1 ZINC000101818406 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)CS[C@@H]2c2ccc(OC)cc2)cc1 ZINC000101818413 KD Annotated Mild C[C@H](N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)(C)C ZINC000101824215 KD Annotated Clean CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12 ZINC000101836898 KD 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)Oc1ccccc1)C(=O)OC(C)(C)C ZINC000101837597 KD Annotated Clean COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccc(C(F)(F)F)cc1 ZINC000101845228 KD Annotated Anodyne CO[C@]12C[C@]3(C)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@@H]2C[C@@]31O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000101975302 KD Annotated Anodyne C=C1[C@H]2C(C)(C)[C@@]3(OC(=O)c4ccccc4)C[C@H]1O[C@]2(O)[C@@H](O)[C@]1(C)[C@@H](O)C[C@H]2OC[C@@]2(OC(C)=O)[C@H]1C3=O ZINC000102006266 KD Annotated Mild COC(=O)[C@H](C)NC1=C(Br)C(=O)C(N[C@@H](CCSC)C(=O)OC)=C(Br)C1=O ZINC000102020415 KD Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(/C)C(F)(F)F)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000102069089 KD 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]2O ZINC000102151055 KD Annotated Mild CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/CC[C@]5(C(=O)CO)OCC/C(=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5O ZINC000102154653 KD Annotated Anodyne COC(=O)C[C@@]1(C)[C@H](C(C)=O)C[C@H]2CC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@@H]3[C@]24CO[C@@]3(C(=O)OC)[C@@H](O)[C@H](O)[C@@H]41 ZINC000102165513 KD Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2OC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O ZINC000102169997 KD Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2OC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O ZINC000102170001 KD 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]2O ZINC000102178872 KD Annotated Mild CC(=O)O[C@H]1CC(C)=C[C@@H]2OC(=O)[C@@]3(C)O[C@]23[C@]2(OC(C)=O)[C@H]3[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]3(C)[C@]12OC(C)=O ZINC000102216275 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@H](OC(C)=O)[C@@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]12C ZINC000102216379 KD Annotated Anodyne CC(C)O[C@@](C)(CO)[C@H](O)[C@]12OCCC[C@@](O)(C(=O)N1Cc1ccccc1)N(Cc1ccccc1)C2=O ZINC000102278959 KD Annotated Anodyne 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)N1Cc1ccccc1 ZINC000102316021 KD Annotated Mild CCN1C(=O)[C@H]2CC[C@H]3/C(=N\O[C@@H](C)c4cn([C@H](CO)Cc5ccccc5)nn4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102326966 KD Annotated Mild C[C@@H](C(=O)N1C[C@H]2CNC[C@@H](C2)C1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000102328360 KD Annotated Anodyne C[C@@H](C(=O)N1C[C@@H]2CNC[C@H](C2)C1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000102328365 KD Annotated Anodyne C[C@H](O/N=C1\[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@H]2[C@H](O)[C@H]2O[C@H]12)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000102346391 KD Annotated Mild CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CC(=O)OC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12 ZINC000102367442 KD Annotated Mild CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CC(=O)OC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12 ZINC000102376793 KD 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)N1c1ccc(F)cc1F ZINC000102401449 KD Annotated Mild CN1CCN(c2cc(N3CCOCC3)cn3c(=O)c(O)c(-c4ncc(Cc5ccc(F)cc5)[nH]4)nc23)S1(=O)=O ZINC000102403275 KD Annotated Anodyne O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3)[nH]2)nc2c(N3CCCS3(=O)=O)cc(N3CCOCC3)cn12 ZINC000102409226 KD Annotated Anodyne CCN1C(=O)[C@@H]2[C@@H](C[C@@H]3C4=C(C(=O)N5C(=O)O/C(=N/CC6CC6)[C@]5(C)[C@@H]42)[C@H](C)[C@@H]2C(=O)N(CC)C(=O)[C@H]32)C1=O ZINC000102409693 KD Annotated Mild CCN(C(=O)C(=O)N(C)C)c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)[nH]3)nc12 ZINC000102409699 KD Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C2O)C(=O)[C@H]2[C@@H](O)[C@@H]1[C@H]1[C@H](O)[C@@H]3C(=O)C3=C(O)c4c(O)cc(C)cc4C(=O)[C@@]321 ZINC000102472310 KD Annotated Mild Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C2O)C(=O)[C@H]2[C@@H](O)[C@@H]1[C@H]1[C@H](O)[C@@H]3C(=O)C3=C(O)c4c(O)cc(C)cc4C(=O)[C@@]321 ZINC000102472314 KD Annotated Mild Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C2O)C(=O)[C@H]2[C@@H](O)[C@@H]1[C@H]1[C@H](O)[C@@H]3C(=O)C3=C(O)c4c(O)cc(C)cc4C(=O)[C@]321 ZINC000102472321 KD Annotated Mild CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1 ZINC000102486963 KD Annotated Mild CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1 ZINC000102486969 KD Annotated Mild CC[C@@H](c1ccccc1)n1c(=O)n2n(c1=O)[C@H]1[C@H](O)[C@H]3O[C@@H]3/C(=N/OC[C@@H](O)COCc3ccco3)[C@@H]1CC2 ZINC000102513589 KD Annotated Mild O=c1n(Cc2cc3c(cc2Cl)OCO3)c(=O)n2n1CC[C@H]1/C(=N\OCc3ccccc3)[C@H]3O[C@@H]3[C@@H](O)[C@@H]12 ZINC000102639064 KD Annotated Mild Cc1cc2c(nc1C)CCCN2C[C@H](C)O/N=C1\[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@H]2[C@H](O)[C@H]2O[C@H]12 ZINC000102671808 KD Annotated Mild CCOC(=O)N1CCN(/[N+]([O-])=N\Oc2cc(O/N=[N+](\[O-])N(CC)CC)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000102723515 KD Annotated Clean 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)N1Cc1ccccc1 ZINC000102755452 KD Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC#N)(CC5)CC6)cc3C4=O)C[C@H]12 ZINC000102781958 KD Annotated Mild CO[C@@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H](OC)[C@H](OC(N)=O)/C(C)=C/[C@@H](C)[C@@H]1O)C2=O ZINC000102922309 KD Annotated Mild CC(C)[C@H](NC(=O)[C@@H](C)[N+](C)(C)[O-])C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21 ZINC000102931604 KD Annotated Mild C/C=C1\NC(=O)[C@H]2CSSCC/C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O ZINC000102933009 KD Annotated Reactive CN1C(=O)N(C)P(OCCN(CCOP2N(C)C(=O)N(C)C(=O)N2C)[P@]2(=O)NCCCO2)N(C)C1=O ZINC000102941876 KD Annotated Anodyne COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@]2(O)[C@H](C(=O)OC)[C@H]1C[C@@H](c1ccc(C(F)(F)F)cc1)[C@H]2C(=O)OC ZINC000102948469 KD Annotated Anodyne COC(=O)C1=C(O)[C@H](C(=O)OC)[C@]2(O)[C@H](C(=O)OC)[C@H]1C[C@@H](c1ccc(C(F)(F)F)cc1)[C@H]2C(=O)OC ZINC000102948471 KD Annotated Anodyne Cn1cnc(SC2=C3C(=O)C=C4S[C@H]5C[C@]42C2=C(N5)C(=O)c4[nH]cc5c4C2=[N+]3CC5)c1C[C@H](N)C(=O)O ZINC000102950642 KD Annotated Mild Cn1cnc(SC2=C3C(=O)C=C4S[C@H]5C[C@]42C2=C(N5)C(=O)c4[nH]cc5c4C2=[N+]3CC5)c1C[C@@H](N)C(=O)O ZINC000102950645 KD Annotated Mild COc1cccc(NC(=O)CC(=O)N2N=C(C)[C@@H](/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)C2=O)c1 ZINC000102956725 KD Annotated Clean COc1cccc(NC(=O)CC(=O)N2N=C(C)[C@H](/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)C2=O)c1 ZINC000102956727 KD Annotated Clean C=C1[C@@H](OC(C)=O)/C=C/[C@@H]2[C@@H]3C(=O)[C@@](C)(OC(C)=O)[C@H]([C@H](OC(C)=O)[C@]4(O)[C@@H](C)C(=O)O[C@H]4[C@H]1Cl)[C@]32C ZINC000102958869 KD Annotated Mild C=C1[C@@H](OC(C)=O)/C=C/[C@H]2[C@@H]3C(=O)[C@@](C)(OC(C)=O)[C@H]([C@H](OC(C)=O)[C@]4(O)[C@@H](C)C(=O)O[C@H]4[C@H]1Cl)[C@@]23C ZINC000102958870 KD Annotated Mild C=C1[C@@H](OC(C)=O)/C=C/[C@@H]2[C@H]3C(=O)[C@@](C)(OC(C)=O)[C@H]([C@H](OC(C)=O)[C@]4(O)[C@@H](C)C(=O)O[C@H]4[C@H]1Cl)[C@@]23C ZINC000102958871 KD Annotated Mild COc1cccc(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)c1OC ZINC000102987455 KD Annotated Anodyne COc1ccc(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)c(OC)c1 ZINC000102987457 KD Annotated Anodyne COc1ccc(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)cc1OC ZINC000102987460 KD Annotated Anodyne COc1cc(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)cc(OC)c1OC ZINC000102987463 KD Annotated Anodyne C=C1C[C@@]23[C@H]4[C@H](O)[C@@H]1[C@H](OC(=O)[C@@H](C)CC)[C@H]2[C@@H]1[C@]42C[C@@H](OC(=O)CC)C[C@]4(C)[C@H]2[C@H]([C@@H]3O)[N+]1(C)[C@H]4O ZINC000103008063 KD Annotated Mild CO[C@H]1C[C@@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H](C)[C@H]1O)C2=O ZINC000103056645 KD Annotated Mild in-vitro C/C1=C\C(=O)OC[C@]23CC[C@](C)(O)[C@H]4C[C@@]5(O)[C@H](O[C@H]42)[C@H](O)[C@@H](OC(=O)/C=C\C=C\[C@@H]2O[C@H](C1)O[C@H]2C)[C@@]53C ZINC000103106215 KD Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]1[C@]1(OCO[C@@]15C[C@@H](OC)[C@H]1C[C@@]3(O)[C@H]5[C@@H]1OC)[C@@H](OC(C)=O)[C@@H]42 ZINC000103107577 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000103110228 KD Annotated Anodyne CCCCn1c(CCCCc2nnc(SCC(=O)NN)n2CCCC)nnc1SCC(=O)NN ZINC000103171320 KD Annotated Reactive COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CC(=O)O[C@@H]4O)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@]12C ZINC000103177083 KD Annotated Mild COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CC(=O)O[C@H]4O)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@]12C ZINC000103177085 KD Annotated Mild O=C(Cn1cnnn1)NCCSCCOc1ccccc1-c1ccccc1OCCSCCNC(=O)Cn1cnnn1 ZINC000103177811 KD Annotated Anodyne C[C@@H]1CCCCC/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1 ZINC000103179293 KD Annotated Anodyne C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1 ZINC000103182044 KD Annotated Anodyne CCN(CC)c1ccc2cc(-c3nc4sc(S(=O)(=O)/N=C/N(C)C)nn4c3/C=N/NC(=N)N)c(=O)oc2c1 ZINC000103188812 KD Annotated Mild COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=C[C@H](O)OC4=O)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@]12C ZINC000103199484 KD Annotated Mild COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=C[C@@H](O)OC4=O)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@]12C ZINC000103199487 KD Annotated Mild O=c1/c(=C/c2ccc(/C=c3/sc4n(c3=O)CN(c3ccccc3)CN=4)cc2)sc2n1CN(c1ccccc1)CN=2 ZINC000103215716 KD Annotated Anodyne CCCSc1nc(N[C@@H]2C[C@H]2c2scnc2C)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1 ZINC000103225571 KD Annotated Anodyne CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](OCCO)[C@H]3F)c2n1 ZINC000103225591 KD Annotated Anodyne CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](OCCO)[C@@H]3F)c2n1 ZINC000103225597 KD Annotated Anodyne CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OC[C@H](O)CO)[C@@H](O)[C@H]3O)c2n1 ZINC000103225612 KD Annotated Anodyne CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OC[C@@H](O)CO)[C@@H](O)[C@H]3O)c2n1 ZINC000103225615 KD Annotated Anodyne COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(CCn3cnc4c(=O)n(C)c(=O)n(C)c43)C2=O)cc1OC ZINC000103226549 KD Annotated Anodyne N[C@@H](CC[P@@](=O)(Oc1ccccc1)O[C@@H](CI)C(=O)NCC(=O)O)C(=O)O ZINC000103233371 KD Annotated Reactive N[C@H](CC[P@@](=O)(Oc1ccccc1)O[C@@H](CI)C(=O)NCC(=O)O)C(=O)O ZINC000103233374 KD Annotated Reactive CN(NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)o1)c1ccccc1 ZINC000103234366 KD Annotated Reactive CO[C@H]1/C=C\C(=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](N(C)C)[C@H]1O ZINC000103235165 KD Annotated Mild CO[C@]12C[C@]3(C)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@@H]2C[C@@]31O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000103236037 KD Annotated Anodyne COc1ccc(C(=O)OC[C@H]2O[C@H]3c4c(cc(OC)c(OC)c4OC)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)cc1OC ZINC000103239041 KD Annotated Anodyne COc1cc(OC)cc(C(=O)OC[C@H]2O[C@H]3c4c(cc(OC)c(OC)c4OC)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)c1 ZINC000103239048 KD Annotated Anodyne CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOCC1 ZINC000103240177 KD Annotated Anodyne CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1 ZINC000103240188 KD Annotated Anodyne Cc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOC[C@@H]1C ZINC000103240191 KD Annotated Anodyne CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCC(O)CC1 ZINC000103240197 KD Annotated Anodyne CN1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCOCC3=O)c2Cl)CC1 ZINC000103240202 KD Annotated Anodyne CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOC[C@@H]1C ZINC000103240247 KD Annotated Anodyne C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C=O)c1O2 ZINC000103241324 KD Annotated Anodyne CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC ZINC000103242282 KD Annotated Anodyne CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC ZINC000103244501 KD Annotated Anodyne O=C1C(=O)[C@H](NCCCCCCS(=O)(=O)N(CCCN2CCOCC2)Cc2cccnc2)[C@@H]1Nc1ccncc1 ZINC000103246056 KD Annotated Clean O=C1C(=O)[C@@H](Nc2ccncc2)[C@@H]1NCCCCCCS(=O)(=O)N(CCCN1CCOCC1)Cc1cccnc1 ZINC000103246060 KD Annotated Clean O=C1C(=O)[C@H](NCCCCCC(=O)N(Cc2ccccc2)OCCN2CCOCC2)[C@@H]1Nc1ccncc1 ZINC000103246074 KD Annotated Clean O=C1C(=O)[C@@H](Nc2ccncc2)[C@@H]1NCCCCCC(=O)N(Cc1ccccc1)OCCN1CCOCC1 ZINC000103246077 KD Annotated Clean O=C1C(=O)[C@H](Nc2ccncc2)[C@H]1NCCCCCC(=O)N(Cc1ccccc1)OCCN1CCOCC1 ZINC000103246079 KD Annotated Clean O=C1C(=O)[C@H](Nc2ccncc2)[C@@H]1NCCCCCC(=O)N(Cc1ccccc1)OCCN1CCOCC1 ZINC000103246081 KD Annotated Clean NC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(I)n3)C[C@H]3C[C@H]32)c2ccccc12 ZINC000103246164 KD Annotated Anodyne NC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@H]3C[C@H]32)c2cnc(CF)cc12 ZINC000103246169 KD Annotated Anodyne CSCC[C@@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](C(C)C)[C@H](O)CC(=O)O2 ZINC000103248278 KD Annotated Reactive CSCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O2 ZINC000103248280 KD Annotated Reactive CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1 ZINC000103253177 KD Annotated Anodyne CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1 ZINC000103253179 KD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(NC[C@H](O)COc3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)c(F)c2)C(=O)O1 ZINC000103255734 KD Annotated Anodyne 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 ZINC000103257683 KD Annotated Anodyne COc1cc(C)c2c(=O)cc(C[C@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 ZINC000103266297 KD Annotated Anodyne CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@]2(CCO2)[C@@H]1O)Oc1ccccc1 ZINC000103266432 KD Annotated Anodyne CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@]2(CCO2)[C@@H]1O)Oc1ccccc1 ZINC000103266433 KD Annotated Anodyne CC[C@H](C)[C@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](C)NC(=O)c2csc1n2 ZINC000103267994 KD Annotated Anodyne CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000103269508 KD Annotated Mild CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000103269509 KD Annotated Mild CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000103270202 KD Annotated Mild CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000103270203 KD Annotated Mild Cn1c(=O)sc2c(-c3ccccc3)c(O)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccccc3)c21 ZINC000103270994 KD Annotated Anodyne CCOC(=O)[C@@H](CCCCNC(=O)[C@@H](C)n1c([N+](=O)[O-])cnc1C)NC(=O)Cn1cc([N+](=O)[O-])nc1C ZINC000103274122 KD Annotated Bother CCOC(=O)[C@H](CCCCNC(=O)[C@@H](C)n1c([N+](=O)[O-])cnc1C)NC(=O)Cn1cc([N+](=O)[O-])nc1C ZINC000103274124 KD Annotated Bother CCOC(=O)[C@@H](CCCCNC(=O)[C@H](C)n1c([N+](=O)[O-])cnc1C)NC(=O)Cn1cc([N+](=O)[O-])nc1C ZINC000103274128 KD Annotated Bother CCOC(=O)[C@H](CCCCNC(=O)[C@H](C)n1c([N+](=O)[O-])cnc1C)NC(=O)Cn1cc([N+](=O)[O-])nc1C ZINC000103274130 KD Annotated Bother COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1O ZINC000103281695 KD Annotated Anodyne COc1cc([C@@H]2Oc3c(O)cc(CCCO)cc3[C@H]2CO)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1O ZINC000103281697 KD Annotated Anodyne C=C1[C@@H]2[C@@H](OC(=O)C=C[C@@]2(C)[C@H]2CC(=O)OC2(C)C)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CCN(C(=O)CCNN)C3=O)C[C@H]3O[C@]132 ZINC000103282208 KD Annotated Mild Cc1ccc(S(=O)(=O)N2[C@H](CO[C@@H]3O[C@@H]4CO[C@H](c5ccccc5)O[C@@H]4[C@H](O)[C@H]3O)C2(C)C)cc1 ZINC000103285712 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N2[C@@H](CO[C@@H]3O[C@@H]4CO[C@H](c5ccccc5)O[C@@H]4[C@H](O)[C@H]3O)C2(C)C)cc1 ZINC000103285715 KD Annotated Anodyne C=C1[C@@H]2[C@@H](OC(=O)C=C[C@@]2(C)[C@H]2CC(=O)OC2(C)C)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)C[C@H]3O[C@]132 ZINC000103286798 KD Annotated Mild C=C1[C@@H]2[C@@H](OC(=O)C=C[C@@]2(C)[C@H]2CC(=O)OC2(C)C)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CC(=O)O[C@H]3O)C[C@H]3O[C@]132 ZINC000103286799 KD Annotated Mild C=C1[C@@H]2[C@@H](OC(=O)C=C[C@@]2(C)[C@H]2CC(=O)OC2(C)C)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)C[C@H]3O[C@]132 ZINC000103288420 KD Annotated Mild C=C1[C@@H]2[C@@H](OC(=O)C=C[C@@]2(C)[C@H]2CC(=O)OC2(C)C)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)C[C@H]3O[C@]132 ZINC000103288423 KD Annotated Mild CC(=O)CCn1nc(-c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OC[C@H]3C)n(N)c1=S ZINC000103289756 KD Annotated Anodyne CC(=O)CCn1nc(-c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OC[C@@H]3C)n(N)c1=S ZINC000103289759 KD Annotated Anodyne CC(=O)NNC1=NN(C(C)=O)[C@]2(O1)C(=O)N(c1ccc(Br)cc1Br)N=C2C ZINC000103294292 KD Annotated Reactive CC(=O)NNC1=NN(C(C)=O)[C@@]2(O1)C(=O)N(c1ccc(Br)cc1Br)N=C2C ZINC000103294294 KD Annotated Reactive COC(=O)[C@@H](NC(=O)c1cn(C[C@@H]2N3C(=O)C(Br)(Br)[C@H]3SC2(C)C)nn1)C(C)C ZINC000103298303 KD Annotated Anodyne CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)([C@@H]2CC[C@H]4CC[C@@H](O)C[C@H]4O2)C(C(=O)O)=C3C1 ZINC000103524392 KD 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]2CC[C@@H](CCCO)[C@H](O)C2)C(C(=O)O)=C3C1 ZINC000103524399 KD Annotated Anodyne in-vitro biogenic CNC(=N)N1C=C[C@@]2(CNCCO)C=C[C@@H]3[C@](O)(CO[C@H]4CCC[C@H](NC)C4)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@]52C1 ZINC000103524416 KD Annotated Anodyne in-vitro biogenic CNC(=N)N1C=C[C@]2(CNCCO)CC[C@@H]3[C@](O)(CO[C@H]4CCC[C@H](O)C4)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@]52C1 ZINC000103524421 KD Annotated Anodyne in-vitro biogenic CNC(=N)N1C=C[C@@]2(CNCCO)C=C[C@@H]3[C@](O)(CO[C@@H]4CCC[C@@H](O)C4)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@]52C1 ZINC000103524428 KD 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](NC)C2)C(C(=O)O)=C3C1 ZINC000103524432 KD Annotated Anodyne in-vitro biogenic CN/C1=N/CC#C[C@@H]2C[C@@H](C)[C@@]34C[C@](O)(CO[C@H]5CCC[C@@H](NC)C5)C(C(=O)O)=C3C[C@@H]2[C@@]42CN1C=C[C@@H]2CNCCO ZINC000103524439 KD Annotated Mild 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](O)C2)C(C(=O)O)=C3C1 ZINC000103524443 KD Annotated Anodyne in-vitro biogenic CN/C1=N/CC#C[C@@H]2C[C@@H](C)[C@@]34C[C@](O)(CO[C@H]5CCC[C@H](O)C5)C(C(=O)O)=C3C[C@@H]2[C@@]42CN1C=C[C@@H]2CNCCO ZINC000103524448 KD Annotated Mild in-vitro biogenic CNCCNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(CO[C@H]2CCC[C@H](NC)C2)C(C(=O)O)=C3C1 ZINC000103524456 KD Annotated Anodyne in-vitro biogenic CNCCNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(CO[C@H]2CCC[C@H](O)C2)C(C(=O)O)=C3C1 ZINC000103524461 KD Annotated Anodyne in-vitro biogenic CNC(=N)N1C=C[C@@]2(CNCCO)C=C[C@@H]3[C@]4(O)C(C(=O)O)=C5C[C@H]6CC[C@@H](CCCC[C@H]4OC)[C@]53[C@]62C1 ZINC000103524482 KD Annotated Anodyne in-vitro biogenic CNC(=N)N1C=C[C@@]2(CNCCO)C=C[C@@H]3[C@@]4(O)C(=O)CCCC[C@@H]5CC[C@@H]6CC(=C4C(=O)O)[C@]35[C@]62C1 ZINC000103524486 KD Annotated Anodyne in-vitro biogenic CNC(=N)N1C=C[C@]2(CNCCO)CC[C@@H]3[C@@]4(O)C(=O)CCCC[C@@H]5CC[C@@H]6CC(=C4C(=O)O)[C@]35[C@]62C1 ZINC000103524490 KD Annotated Anodyne in-vitro biogenic CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@H]3CCCC[C@H](OC)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1 ZINC000103524504 KD Annotated Anodyne in-vitro biogenic CNC(=N)N1C=C[C@H](CNCCO)[C@@]23[C@@H]4CC[C@]5(CCCCC(=O)[C@]6(O)C[C@]25C(=C6C(=O)O)C4)CC[C@@H]13 ZINC000103524520 KD Annotated Anodyne in-vitro biogenic CNCCNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@H]3CCCC[C@H](OC)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1 ZINC000103524558 KD Annotated Anodyne in-vitro biogenic CNCCNC(=N)N1C=C[C@H](CNC)[C@@]2(C1)[C@@H]1CC[C@H]3CCCC[C@H](OC)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1 ZINC000103524649 KD Annotated Anodyne in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3cc4c(nccc14)NC[C@@H](O)C1(/C=C/[C@]4(CO)O[C@@H](O3)[C@H](O)[C@@H](O)[C@@H]4O)CCCC1)C2=O ZINC000103526235 KD Annotated Clean 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)(C)O)C3 ZINC000103528413 KD 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)(C)O)C3 ZINC000103528418 KD Annotated Reactive in-vitro biogenic CCOC(=O)C1=C/C(=C\C[n+]2cc[nH]c2[N+]2=CN=C3C(=O)N=C(N)N=C32)c2c(cc3c(c2OC)[C@H]2CCC[C@@](C)(O)[C@H]2O3)O1 ZINC000103528607 KD Annotated Anodyne in-vitro biogenic CCOC(=O)C1=C/C(=C\C[n+]2cc[nH]c2[N+]2=CN=C3C(=O)N=C(N)N=C32)c2c(cc3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1 ZINC000103528620 KD Annotated Anodyne in-vitro biogenic CCOC(=O)C1=C/C(=C\C[n+]2cc[nH]c2[N+]2=CN=C3C(=O)N=C(N)N=C32)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCC2)O3)O1 ZINC000103528648 KD Annotated Anodyne in-vitro biogenic CCCOc1c2c(cc3c1/C(=C/C[n+]1cc[nH]c1[N+]1=CN=C4C(=O)N=C(N)N=C41)C=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2 ZINC000103528712 KD Annotated Anodyne in-vitro biogenic CCO/N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(C(=O)O)=C(Sc2nc(-c3cc[n+](C)cc3)cs2)CS1)c1nsc(N)n1 ZINC000103531865 KD Annotated Mild CCO/N=C(\C(=O)N[C@H](C=O)[C@@H]1NC(C(=O)O)=C(Sc2nc(-c3cc[n+](C)cc3)cs2)CS1)c1nsc(N)n1 ZINC000103531870 KD Annotated Mild CC[C@@H](/C=C(C)/C=C/C(=O)[c-]1c(O)c(-c2ccc(O)cc2)c2[n+](c1=O)O[C@@H]1[C@@H](O)CC(=O)O[C@H](C)CCC(=O)[C@H]21)CO ZINC000103534968 KD Annotated Mild in-vitro biogenic COc1ccc(-c2[cH-]c(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)O)[C@]5(O)[C@@H](C6=NC=N[CH+]6)C=C[C@@]4(O)[C@@H]5O)cc3[o+]2)cc1 ZINC000103544181 KD Annotated Mild in-vitro biogenic C=C1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(O)[C@]4(C)CO[C@@]3(C)C(=O)C[C@H]4[C@@H](OC(C)=O)[C@H]12 ZINC000103546497 KD Annotated Mild in-vitro biogenic O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5CN4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000103546654 KD Annotated Clean in-vitro biogenic O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4/C(O)=C/c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000103546712 KD Annotated Clean in-vitro biogenic COC1=NC2=NC=C(C(=O)C(=O)N3CC[C@@H](O)C3)[C@@H]2C=C1C(=O)N1CCn2c(cnc2-c2ccc(F)cc2F)C1 ZINC000103548424 KD Annotated Mild COC1=NC2=NC=C(C(=O)C(=O)N3CC[C@@H](O)C3)[C@H]2C=C1C(=O)N1CCn2c(cnc2-c2ccc(F)cc2F)C1 ZINC000103548429 KD Annotated Mild CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000103552147 KD Annotated Anodyne in-vitro biogenic CC1=NC(=N)[C@@H](C[n+]2c(/C(O)=C/COP(=O)(O)O)sc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)C=N1 ZINC000103558378 KD Annotated Anodyne C=C1/C=C/[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)CC[C@@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000103559732 KD Annotated Reactive in-vitro biogenic CCN1C[C@H](C)n2c(c(O)c3c(=O)n(Cc4ccc(F)c(Cl)c4)nc(N4CCN(C)S4(=O)=O)c32)C1=O ZINC000103562908 KD Annotated Anodyne CO[C@@H]1[C@@]23C=C([C@H]4[C@@]5(O)COC6=CC(=O)C=C[C@@]64c4cc(O)c(O)cc4C5)C(=O)C=C2OC[C@]1(O)Cc1cc(O)c(O)cc13 ZINC000103564179 KD Annotated Mild 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]5C[C@@H]5C=C[C@@]3(O)[C@@H](O)[C@]54O)c2c1O ZINC000103569436 KD Annotated Anodyne in-vitro biogenic C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000103569651 KD Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](C2CCC(CCCCC[C@](O)(CN[C@]3(C)CCN[C@H](N)C3)CC(=O)O)CC2)[C@@H]([N+]2=CC=N[CH+]2)C[C@H]1O ZINC000103572546 KD Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](C[C@@H](CC=O)CCCCCCC[C@](O)(CN[C@@]2(C)CCN[C@@H](N)C2)CC(=O)O)[C@@H]([N+]2=CC=N[CH+]2)C[C@H]1O ZINC000103572554 KD Annotated Mild in-vitro biogenic C[C@H]1[C@H](O)C[C@H]([N+]2=CC=N[CH+]2)[C@H]2C[C@H](CCCCCCC[C@](O)(CN[C@]3(C)CCN[C@H](N)C3)CC(=O)O)CCN12 ZINC000103572571 KD Annotated Mild in-vitro biogenic C[C@H]1[C@H](O)C[C@H]([N+]2=CC=N[CH+]2)[C@H]2C[C@H](CCCCCCC[C@](O)(CN[C@]3(C)CCN[C@H](N)C3)CC(=O)O)C=CN12 ZINC000103572587 KD Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](CCCCCCCCC[C@](O)(CN[C@]2(C)CCN[C@H](N)C2)CC(=O)O)[C@@H]([N+]2=CC=N[CH+]2)C[C@H]1O ZINC000103572595 KD 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(C)=O)[C@]34O[C@]3(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C4(C)C ZINC000103579487 KD Annotated Mild in-vitro biogenic CC(C)[C@H](NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C/NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]21 ZINC000103583388 KD Annotated Anodyne in-vitro biogenic C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@@]14O[C@]5([C@H]2C1=O)[C@@](O)(CC[C@H]1[C@H]4CC=C2CC=CC(=O)[C@@]21C)C(=O)O[C@@]35C ZINC000103585067 KD Annotated Mild in-vitro biogenic O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(F)cc2)/C1=C(/O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000103667925 KD Annotated Mild O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(F)cc2)/C1=C(/O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000103667929 KD Annotated Mild COc1ccc([C@@H]2/C(=C(/O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000103671098 KD Annotated Mild COc1ccc([C@H]2/C(=C(/O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000103671106 KD Annotated Mild O=c1nc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2n(Cc3ccc4c(c3)OCCO4)[nH]nc1-2 ZINC000103675939 KD Annotated Anodyne COC(=O)c1ccc(Cn2[nH]nc3c(=O)nc([C@@H]4CCCN(S(=O)(=O)c5ccccc5)C4)nc2-3)cc1 ZINC000103818265 KD Annotated Anodyne COC(=O)c1ccc(Cn2[nH]nc3c(=O)nc([C@H]4CCCN(S(=O)(=O)c5ccccc5)C4)nc2-3)cc1 ZINC000103818271 KD Annotated Anodyne COc1ccc2cc1/C=C/NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1[C@@H](CCN1C(=O)[C@@H](NC(=O)[C@@H](C)N(C)C)C(C)C)O2 ZINC000103856876 KD Annotated Anodyne in-man COc1ccc2cc1/C=C/NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1[C@@H](CCN1C(=O)[C@H](NC(=O)[C@@H](C)N(C)C)C(C)C)O2 ZINC000103856882 KD Annotated Anodyne in-man CC(=O)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@@]5(COC(=O)[C@H]5O[C@]5(CCO1)[C@H]2O)[C@@]3(C)[C@@]41CO1 ZINC000103885085 KD Annotated Anodyne CC(=O)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@@]5(COC(=O)[C@@H]5O[C@]5(CCO1)[C@H]2O)[C@@]3(C)[C@@]41CO1 ZINC000103885092 KD Annotated Anodyne CC(=O)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@@]5(COC(=O)[C@H]5O[C@]5(CCO1)[C@@H]2O)[C@@]3(C)[C@@]41CO1 ZINC000103885097 KD Annotated Anodyne CC(=O)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@@]5(COC(=O)[C@@H]5O[C@]5(CCO1)[C@@H]2O)[C@@]3(C)[C@@]41CO1 ZINC000103885101 KD Annotated Anodyne CCOC1=CC=C/C(=C\NNC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C1=O ZINC000103917207 KD Annotated Mild COc1cc(O)c2c(O)c3c(c4c2c1[C@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@@]1(O)CC(=O)C(C(N)=O)=C(O)[C@@]1(O)C3=O ZINC000103940671 KD Annotated Mild CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@@]31CO1 ZINC000103941771 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@@]31CO1 ZINC000103941774 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H]([C@@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@@]31CO1 ZINC000103941776 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H]([C@@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@@]31CO1 ZINC000103941779 KD Annotated Anodyne COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(/C)C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000103942322 KD Annotated Mild CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C/C=C\[C@H]([C@@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000103942378 KD Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C/C=C/[C@H]([C@@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000103942381 KD 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)C)[C@H](O)[C@@H](C)O1 ZINC000103942453 KD 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(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000103942471 KD Annotated Clean O=C1C([N+](=O)[O-])=CC(Cl)=C/C1=C\NNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000103991309 KD Annotated Mild COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000104015068 KD Annotated Mild COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000104015073 KD Annotated Mild CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(F)cc1 ZINC000104015436 KD Annotated Mild CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(F)cc1 ZINC000104015443 KD Annotated Mild COC(=O)[C@H]1C[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]2(OC(=O)Nc2c(C)noc2C)C[C@H]1C(=O)OC ZINC000104159228 KD Annotated Anodyne COC(=O)[C@H]1C[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]2(OC(=O)NCc2ccco2)C[C@H]1C(=O)OC ZINC000104159241 KD Annotated Anodyne COC(=O)[C@H]1C[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]2(OC(=O)NC2CCCC2)C[C@H]1C(=O)OC ZINC000104159250 KD Annotated Anodyne O=c1nc(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)CC2)nc2n(Cc3ccccc3)[nH]nc1-2 ZINC000104179650 KD Annotated Anodyne Cc1ccc(C)c(Cn2[nH]nc3c(=O)nc(C4CCN(S(=O)(=O)c5ccc(S(=O)(=O)N(C)C)cc5)CC4)nc2-3)c1 ZINC000104179668 KD Annotated Anodyne NC(=O)c1ncn([C@@H]2O[C@H](CNCc3c(OCc4ccccc4F)ccc4ccccc34)[C@@H](O)[C@H]2O)n1 ZINC000104185599 KD Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000104214597 KD Annotated Anodyne CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000104214603 KD Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000104336767 KD Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000104336773 KD Annotated Anodyne CCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000104336777 KD Annotated Anodyne CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000104336781 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104336785 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104336789 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104336793 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104336797 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000104336802 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104336806 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000104336810 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000104336817 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CCCCN)C(=O)N2 ZINC000104336864 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CCCCN)C(=O)N2 ZINC000104336866 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](CCCCN)C(=O)N2 ZINC000104336870 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CCCCN)C(=O)N2 ZINC000104336875 KD Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@H]2CCCCN)cc1 ZINC000104338509 KD Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@H]2CCCCN)cc1 ZINC000104338513 KD Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@H]2CCCCN)cc1 ZINC000104338516 KD Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@H]2CCCCN)cc1 ZINC000104338521 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CCCCN)C(=O)N2 ZINC000104338542 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CCCCN)C(=O)N2 ZINC000104338546 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](CCCCN)C(=O)N2 ZINC000104338550 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](CCCCN)C(=O)N2 ZINC000104338554 KD Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000104338595 KD Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000104338598 KD Annotated Anodyne CCC(CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000104338602 KD Annotated Anodyne CCC(CC)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000104338605 KD Annotated Anodyne CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1[C@@H]2[C@@H](O)CC(O)=C4C(=O)c5c(O)cc(C)cc5C(=O)[C@]42[C@@H](C3=O)[C@@H]1O ZINC000104354303 KD Annotated Mild in-man CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1[C@@H]2[C@H](O)CC(O)=C4C(=O)c5c(O)cc(C)cc5C(=O)[C@]42[C@@H](C3=O)[C@@H]1O ZINC000104354308 KD Annotated Mild in-man CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H]1[C@@H](O)[C@H](C3=O)[C@@]23C(=O)c4cc(C)cc(O)c4C(=O)C2=C(O)C[C@H](O)[C@H]13 ZINC000104354311 KD Annotated Mild in-man CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H]1[C@@H](O)[C@H](C3=O)[C@@]23C(=O)c4cc(C)cc(O)c4C(=O)C2=C(O)C[C@@H](O)[C@H]13 ZINC000104354315 KD Annotated Mild in-man CNC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104449392 KD Annotated Anodyne CNC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104449395 KD Annotated Anodyne CNC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104451385 KD Annotated Anodyne CNC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000104451389 KD Annotated Anodyne CNC(=O)N(CCCOC)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104451394 KD Annotated Anodyne CNC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000104451397 KD Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCCN1CCCC1=O)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000104457721 KD Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCCN1CCCC1=O)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 ZINC000104457724 KD Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104457781 KD Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 ZINC000104457784 KD Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000104626687 KD Annotated Anodyne COc1cccc(CO[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000104626692 KD Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000104626696 KD Annotated Anodyne COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000104626699 KD Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N[C@@H]3CCCCNC3=O)co2)cc1 ZINC000104942518 KD Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N[C@@H]3CCCCNC3=O)co2)cc1 ZINC000104942524 KD Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N[C@H]3CCCCNC3=O)co2)cc1 ZINC000104942527 KD Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)N[C@H]3CCCCNC3=O)co2)cc1 ZINC000104942532 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000104942587 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000104942592 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)N[C@H]2CCCCNC2=O)cc1 ZINC000104942597 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)N[C@H]2CCCCNC2=O)cc1 ZINC000104942600 KD Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCN)co2)cc1 ZINC000104942777 KD Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCN)co2)cc1 ZINC000104942778 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)OCCN)cc1 ZINC000104942817 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)OCCN)cc1 ZINC000104942820 KD Annotated Mild CCc1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCCCN2CCCC2)cs1 ZINC000104942862 KD Annotated Mild CCc1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCCCN2CCCC2)cs1 ZINC000104942864 KD Annotated Mild CCc1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCOCCN(C)C)cs1 ZINC000104943208 KD Annotated Mild CCc1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCOCCN(C)C)cs1 ZINC000104943212 KD Annotated Mild CCc1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCN(C)C)cs1 ZINC000104943224 KD Annotated Mild CCc1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCN(C)C)cs1 ZINC000104943227 KD Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000104943757 KD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000104943761 KD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000104943767 KD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000104943772 KD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCCCN2CCN(C)CC2)cs1 ZINC000104944450 KD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCCCN2CCN(C)CC2)cs1 ZINC000104944454 KD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000104944458 KD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000104944463 KD Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCC(=O)OCCN(CCN)CCO)cs1 ZINC000104946395 KD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCCN(CCN)CCO)cs2)c1 ZINC000104952598 KD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)OCCN(CCN)CCO)cs2)c1 ZINC000104952601 KD Annotated Anodyne O=C(N[C@@H](Cc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104953163 KD Annotated Anodyne O=C(N[C@H](Cc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104953167 KD Annotated Anodyne Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](CO)NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)cc1 ZINC000104958894 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](CO)NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)cc1 ZINC000104958896 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000104958962 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000104958964 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)N[C@H]2CCCCNC2=O)cc1 ZINC000104958967 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)N[C@H]2CCCCNC2=O)cc1 ZINC000104958970 KD Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)OCCN(C)C)cc1 ZINC000104959083 KD Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)OCCN(C)C)cc1 ZINC000104959087 KD Annotated Mild COC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104959093 KD Annotated Mild COC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104959096 KD Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)OCCN(C)C)cc1 ZINC000104959147 KD Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)OCCN(C)C)cc1 ZINC000104959151 KD Annotated Mild CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000104959371 KD Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000104959374 KD Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)N[C@H]1CCCCNC1=O ZINC000104959375 KD Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)N[C@H]1CCCCNC1=O ZINC000104959378 KD Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCN(CCN)CCO ZINC000104959442 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCN(CCN)CCO ZINC000104959445 KD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H]3CCCCNC3=O)cs2)c1 ZINC000104959531 KD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)N[C@@H]3CCCCNC3=O)cs2)c1 ZINC000104959534 KD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@H]3CCCCNC3=O)cs2)c1 ZINC000104959540 KD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)N[C@H]3CCCCNC3=O)cs2)c1 ZINC000104959543 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000104959647 KD Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000104959649 KD Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N[C@H]1CCCCNC1=O ZINC000104959652 KD Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N[C@H]1CCCCNC1=O ZINC000104959657 KD Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCN(CCN)CCO ZINC000104959673 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCN(CCN)CCO ZINC000104959676 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000104959819 KD Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000104959822 KD Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000104959825 KD Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000104959830 KD Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000104960000 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000104960002 KD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCCCN3CCN(C)CC3)cs2)c1 ZINC000104960070 KD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCCCN3CCN(C)CC3)cs2)c1 ZINC000104960075 KD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCOCCN3CCNCC3)cs2)c1 ZINC000104960081 KD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCOCCN3CCNCC3)cs2)c1 ZINC000104960085 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCCCN1CCN(C)CC1 ZINC000104960227 KD Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCCCN1CCN(C)CC1 ZINC000104960231 KD Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCOCCN1CCNCC1 ZINC000104960235 KD Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCOCCN1CCNCC1 ZINC000104960239 KD Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000104960311 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000104960316 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000104960384 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000104960388 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCOCCN(C)C ZINC000104960393 KD Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCOCCN(C)C ZINC000104960396 KD Annotated Bother COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCOCCN(C)C)cs2)c1 ZINC000104960584 KD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCOCCN(C)C)cs2)c1 ZINC000104960587 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCOCCN(C)C ZINC000104960716 KD Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCOCCN(C)C ZINC000104960719 KD Annotated Bother NCCN(CCO)CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104961031 KD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104961037 KD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104967234 KD Annotated Bother NCCN(CCO)CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000104967237 KD Annotated Bother NCCN(CCO)CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104967322 KD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104967326 KD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)OCCN(CCN)CCO)cs2)c1 ZINC000104967421 KD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)OCCN(CCN)CCO)cs2)c1 ZINC000104967425 KD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104967558 KD Annotated Bother NCCN(CCO)CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000104967563 KD Annotated Bother O=C(N[C@@H](COCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104967914 KD Annotated Anodyne O=C(N[C@H](COCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000104967919 KD Annotated Anodyne CC(C)(C)NC(=O)N[C@@H](C(=O)N1C[C@H]2[C@@H]([C@@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C ZINC000010743195 KD Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)O ZINC000010743317 KD Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)O ZINC000010743318 KD 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)O ZINC000010743341 KD 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)O ZINC000010743342 KD 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)NC ZINC000010743348 KD 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)NC ZINC000010743349 KD Annotated Anodyne COCCOCCOCC(=O)N(C)CCN(C)c1nc(N[C@@H]2CCCCNC2=O)c2cc(OC)c(OC)cc2n1 ZINC000105111097 KD Annotated Anodyne COCCOCCOCC(=O)N(C)CCN(C)c1nc(N[C@H]2CCCCNC2=O)c2cc(OC)c(OC)cc2n1 ZINC000105111107 KD Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)c1ccco1)C3 ZINC000105228178 KD Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)COCc1ccccc1)C3 ZINC000105228504 KD Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)COCc1ccccc1)C3 ZINC000105228678 KD Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)C(C)(C)OC(C)=O)C3 ZINC000105228862 KD Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)c1ccc(C#N)cc1)C3 ZINC000105228879 KD Annotated Mild COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)c1cccc(C#N)c1)C3 ZINC000105228891 KD Annotated Mild COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)C(C)(C)OC(C)=O)C3 ZINC000105229020 KD Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)c1ccc(C#N)cc1)C3 ZINC000105229040 KD Annotated Mild COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)c1cccc(C#N)c1)C3 ZINC000105229049 KD Annotated Mild COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)Cc1cccc(OC)c1)C3 ZINC000105229221 KD Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)N1CCCC1)C3 ZINC000105229233 KD Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)Cc1cccc(OC)c1)C3 ZINC000105229390 KD Annotated Anodyne CCOC(=O)CCC(=O)N1CCc2c(c(O)nc3c2c(CCCOC)nn3CC(=O)NCCCN2CCCC2=O)C1 ZINC000105229901 KD Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)CCCC(=O)OC)C3 ZINC000105229905 KD Annotated Anodyne CCOC(=O)CCCC(=O)N1CCc2c(c(O)nc3c2c(CCCOC)nn3CC(=O)NCCCN2CCCC2=O)C1 ZINC000105229935 KD Annotated Anodyne CCOC(=O)CCC(=O)N1CCc2c(c(O)nc3c2c(CCCOC)nn3CC(=O)N(CCOC)CCOC)C1 ZINC000105230015 KD Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)CCCC(=O)OC)C3 ZINC000105230021 KD Annotated Anodyne CCOC(=O)CCCC(=O)N1CCc2c(c(O)nc3c2c(CCCOC)nn3CC(=O)N(CCOC)CCOC)C1 ZINC000105230037 KD Annotated Anodyne CC/C(C)=C1\OC(=O)[C@H](C)[C@H](O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O ZINC000105342372 KD Annotated Anodyne Cc1c2cc3c(c1O)C(=O)C[C@@H](O3)c1ccc(O)c(c1)-c1ccc(O)c(c1)C(=O)OC[C@@H]1O[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000105345133 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](N)C[C@H](C)O1 ZINC000105353396 KD Annotated Clean CCN(CC)[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 ZINC000105353678 KD Annotated Clean CCN(CC)[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 ZINC000105353685 KD Annotated Clean C=CCO[C@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000105383078 KD Annotated Mild C=CCO[C@H]1C[C@@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000105383081 KD Annotated Mild C=CCO[C@@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000105383083 KD Annotated Mild C=CCO[C@@H]1C[C@@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000105383085 KD 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](N2CCOCC2)[C@@H](O)[C@H](C)O1 ZINC000105391299 KD 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@H](C)O1 ZINC000105396684 KD Annotated Mild COc1cccc2c1C(=O)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 ZINC000105397409 KD Annotated Clean CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)CNn1c(-c2ccc(C)cc2)nc2ccccc2c1=O ZINC000105483926 KD Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)CNn1c(-c2ccc(C)cc2)nc2ccccc2c1=O ZINC000105483930 KD Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)CNn1c(-c2ccc(C)cc2)nc2ccccc2c1=O ZINC000105483934 KD Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)CNn1c(-c2ccc(C)cc2)nc2ccccc2c1=O ZINC000105483939 KD Annotated Anodyne CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c2c(OC(C)=O)c(C)c(=O)oc2n1 ZINC000105484452 KD Annotated Anodyne CCc1c(OC(C)=O)c2c(N[C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)nc2oc1=O ZINC000105484484 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](N2C(=O)C(=O)c3cc(Br)c([N+](=O)[O-])cc32)[C@@H]1OC(C)=O ZINC000105504762 KD Annotated Bother CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1N1C(=O)C(=O)c2cc(Br)c([N+](=O)[O-])cc21 ZINC000105504773 KD Annotated Bother COc1ccc(-c2c(C#N)c(=O)nc(SC)n2[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000105512592 KD Annotated Mild COc1ccc(-c2c(C#N)c(=O)nc(SC)n2[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000105512595 KD Annotated Mild COc1ccc(-c2c(C#N)c(=O)nc(SC)n2[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000105512598 KD Annotated Mild COc1ccc(-c2c(C#N)c(=O)nc(SC)n2[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000105512601 KD Annotated Mild CS[C@@H]1NC(c2ccc(Cl)cc2)=C(C#N)C(=O)N1[C@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000105513210 KD Annotated Reactive CS[C@H]1NC(c2ccc(Cl)cc2)=C(C#N)C(=O)N1[C@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000105513212 KD Annotated Reactive CS[C@@H]1NC(c2ccc(Cl)cc2)=C(C#N)C(=O)N1[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000105513215 KD Annotated Reactive CS[C@H]1NC(c2ccc(Cl)cc2)=C(C#N)C(=O)N1[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000105513218 KD Annotated Reactive Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000105517609 KD Annotated Anodyne C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O[C@H]2CC[C@H](O)[C@H](C)O2)[C@@]3(O)[C@@H](C)O1 ZINC000105559329 KD Annotated Mild CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C/C=C5\OCC[C@@]6(O[C@@H]6C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5O ZINC000105560360 KD Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)[C@@]13CC(=O)[C@@H]4C5=C(C(=O)c6c(O)cc(C)c(O)c6C5=O)[C@H](C(O)=C1C2=O)[C@H](O)[C@]43O ZINC000105561364 KD Annotated Mild CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H]1[C@H](O)[C@@H](C3=O)[C@]23C(=O)c4cc(C)cc(O)c4C(=O)C2=C(O)C[C@H](O)[C@@H]13 ZINC000105564721 KD Annotated Mild in-man endogenous CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H]1[C@H](O)[C@@H](C3=O)[C@]23C(=O)c4cc(C)cc(O)c4C(=O)C2=C(O)C[C@H](O)[C@H]13 ZINC000105564725 KD Annotated Mild in-man endogenous CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\CC[C@]56OCC/C(=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5O[C@@H](O)[C@@H]6O ZINC000105565494 KD Annotated Anodyne C/C=C1\NC(=O)[C@@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O ZINC000106039175 KD Annotated Reactive COc1cc(/C=C/C(=O)NCCCCNC(=N)N)cc2c1O[C@H](c1ccc(O)cc1)[C@@H]2C(=O)NCCCCNC(=N)N ZINC000109516222 KD Annotated Anodyne CO/N=C/C=C/C(=O)N/C=C/C[C@@H]1CC(=O)O[C@@H](CO)/C=C/[C@@H](O)/C(C)=C\Cc2cccc(O)c2C(=O)O1 ZINC000113072480 KD Annotated Mild CO/N=C\C=C/C(=O)N/C=C/C[C@H]1CC(=O)O[C@@H](CO)/C=C/[C@@H](O)/C(C)=C\Cc2cccc(O)c2C(=O)O1 ZINC000113075202 KD Annotated Mild CO/N=C/C=C\C(=O)N/C=C/C[C@H]1CC(=O)O[C@@H](CO)/C=C/[C@@H](O)/C(C)=C\Cc2cccc(O)c2C(=O)O1 ZINC000113075898 KD Annotated Mild COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)[C@@H]5CNC(=O)C5)C4)c3C2)cc1C(F)(F)F ZINC000113568851 KD Annotated Anodyne COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)[C@H]5CNC(=O)C5)C4)c3C2)cc1C(F)(F)F ZINC000113570751 KD Annotated Anodyne COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)[C@@H]5CCC(=O)N5)C4)c3C2)cc1C(F)(F)F ZINC000113571471 KD Annotated Anodyne COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)[C@H]5CCC(=O)N5)C4)c3C2)cc1C(F)(F)F ZINC000113573229 KD Annotated Anodyne N#Cc1ccc(NC(=O)[C@H](CN2CC(O)C2)Oc2ncnc3c2cnn3-c2c(Cl)cccc2C#N)nc1 ZINC000114687948 KD Annotated Mild COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000011592960 KD Annotated Clean COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000011592961 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](N)C[C@@H](C)O1 ZINC000011592968 KD Annotated Clean CC(C)Nc1nc(-c2ccc(NCCN3CCN(C)CC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000115621870 KD Annotated Anodyne COCCNc1nc(-c2ccc(NC3CCN(C)CC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000115621988 KD Annotated Anodyne CCN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCOC)n3)cc2S(C)(=O)=O)CC1 ZINC000115622006 KD Annotated Anodyne CC(C)Nc1nc(-c2ccc(NCCN3CCOCC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000115622037 KD Annotated Anodyne COCCNc1nc(-c2ccc(NCCN3CCOCC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000115622131 KD Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CCC[C@H]4CO)c(S(C)(=O)=O)c3)nc(N3CC[C@H](CO)C3)c2c1=O ZINC000115624447 KD Annotated Anodyne CC(C)Nc1nc(-c2ccc(N3CCN(CCO)CC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 ZINC000115625013 KD Annotated Anodyne CN1CCC(Nc2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CO)C4)n3)cc2S(C)(=O)=O)CC1 ZINC000115625168 KD Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CCC[C@@H]4CO)c(S(C)(=O)=O)c3)nc(N3CC[C@H](CO)C3)c2c1=O ZINC000115625205 KD Annotated Anodyne CCNCC(=O)N1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CO)C4)n3)cc2)CC1 ZINC000115625276 KD Annotated Anodyne CC(C)Nc1nc(-c2ccc(S(C)(=O)=O)c(NCCN3CCOCC3)c2)cc2ncn(C)c(=O)c12 ZINC000115625332 KD Annotated Anodyne CCN1CCN(CCS(=O)(=O)c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1 ZINC000115625642 KD Annotated Anodyne CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4C[C@H]5CN(S(C)(=O)=O)C[C@H]5C4)n3)cc2)CC1 ZINC000115625824 KD Annotated Anodyne CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4C[C@H]5CN(S(C)(=O)=O)C[C@@H]5C4)n3)cc2)CC1 ZINC000115625826 KD Annotated Anodyne CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4C[C@@H]5CN(S(C)(=O)=O)C[C@H]5C4)n3)cc2)CC1 ZINC000115625828 KD Annotated Anodyne CN1CCC(Nc2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2S(C)(=O)=O)CC1 ZINC000115626834 KD Annotated Anodyne CN1CCN(CCNc2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)cc2S(C)(=O)=O)CC1 ZINC000115627076 KD Annotated Anodyne CC(C)c1cc(-c2nn(C(=O)[C@@H](C)N)c(=O)n2-c2ccc3c(ccn3C)c2)c(OC(=O)[C@@H](C)N)cc1OC(=O)[C@@H](C)N ZINC000115809075 KD Annotated Anodyne CC(C)c1cc(-c2nn(C(=O)[C@@H](C)N)c(=O)n2-c2ccc3c(ccn3C)c2)c(OC(=O)[C@H](C)N)cc1OC(=O)[C@@H](C)N ZINC000115809078 KD Annotated Anodyne CC(C)c1cc(-c2nn(C(=O)[C@@H](C)N)c(=O)n2-c2ccc3c(ccn3C)c2)c(OC(=O)[C@@H](C)N)cc1OC(=O)[C@H](C)N ZINC000115809080 KD Annotated Anodyne CC(C)c1cc(-c2nn(C(=O)[C@@H](C)N)c(=O)n2-c2ccc3c(ccn3C)c2)c(OC(=O)[C@H](C)N)cc1OC(=O)[C@H](C)N ZINC000115809083 KD Annotated Anodyne O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@H]4COC[C@H]3C[C@H]4O)n2)cc1 ZINC000116097889 KD Annotated Anodyne O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@H]4COC[C@@H]3[C@H](O)C4)n2)cc1 ZINC000116157108 KD Annotated Anodyne CC(C)[C@H]1CN(CCN2CCNC(=O)C2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 ZINC000116186975 KD Annotated Anodyne COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3/C(=N/OC[C@H]3O[C@@H](OC)[C@H](O)[C@@H]3O)N2)n1 ZINC000116438269 KD Annotated Mild COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3/C(=N/OCC(=O)N(C)CCO)N2)n1 ZINC000116438877 KD Annotated Mild CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@@H]2[C@H]([C@@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C ZINC000116610640 KD Annotated Anodyne C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](O)N31)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O ZINC000116633256 KD Annotated Mild C/C=C1/NC(=O)[C@@H]2CSSCC/C=C/[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O ZINC000118816481 KD Annotated Reactive C/C=C1\NC(=O)[C@@H]2CSSCC/C=C/[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O ZINC000118816484 KD Annotated Reactive CC(C)[C@@H](O)/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)[C@H](O)[C@H](OS(=O)(=O)O)[C@@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118921788 KD Annotated Anodyne CC1=C(CO)C(=O)O[C@H]([C@@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000118936930 KD Annotated Anodyne in-man endogenous CC1=C(CO)C(=O)O[C@@H]([C@@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000118936931 KD Annotated Anodyne in-man endogenous CC1=C(CO)C(=O)O[C@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000118936932 KD Annotated Anodyne in-man endogenous C[C@H]1C(=O)O[C@@]2(O[C@@H]3C[C@H]4[C@@H]5C[C@@H]6O[C@@]67[C@@H](O)C=CC(=O)[C@]7(C)[C@H]5CC[C@]4(C)[C@H]3[C@@](C)(O)[C@@H]2O)[C@@H]1C ZINC000118937062 KD Annotated Mild in-man endogenous C[C@@H]1C(=O)O[C@@]2(O[C@@H]3C[C@H]4[C@@H]5C[C@@H]6O[C@@]67[C@@H](O)C=CC(=O)[C@]7(C)[C@H]5CC[C@]4(C)[C@H]3[C@@](C)(O)[C@@H]2O)[C@@H]1C ZINC000118937063 KD Annotated Mild in-man endogenous C[C@H]1[C@@H](C)C(=O)O[C@@]12O[C@@H]1C[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]3(C)[C@H]1[C@@](C)(O)[C@@H]2O ZINC000118937064 KD Annotated Mild in-man endogenous C[C@@H]1C(=O)O[C@@]2(O[C@@H]3C[C@H]4[C@@H]5C[C@@H]6O[C@@]67[C@@H](O)C=CC(=O)[C@]7(C)[C@H]5CC[C@]4(C)[C@H]3[C@@](C)(O)[C@@H]2O)[C@H]1C ZINC000118937065 KD Annotated Mild in-man endogenous C[C@H]1C(=O)O[C@H]([C@@H](O)[C@@](C)(O)[C@H]2[C@@H](O)C[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)[C@@H]1C ZINC000118937076 KD Annotated Mild in-man endogenous C[C@@H]1[C@@H]([C@@H](O)[C@@](C)(O)[C@H]2[C@@H](O)C[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)OC(=O)[C@@H]1C ZINC000118937077 KD Annotated Mild in-man endogenous C[C@@H]1C(=O)O[C@H]([C@@H](O)[C@@](C)(O)[C@H]2[C@@H](O)C[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)[C@@H]1C ZINC000118937078 KD Annotated Anodyne in-man endogenous C[C@@H]1C(=O)O[C@H]([C@@H](O)[C@@](C)(O)[C@H]2[C@@H](O)C[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)[C@H]1C ZINC000118937079 KD Annotated Anodyne in-man endogenous CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000118937412 KD Annotated Mild in-man endogenous CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000118937413 KD Annotated Mild in-man endogenous CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000118937414 KD Annotated Mild in-man endogenous CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000118937415 KD Annotated Mild in-man endogenous CC1=C(CO)C[C@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O ZINC000118937416 KD Annotated Mild in-man endogenous CC1=C(CO)C[C@@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O ZINC000118937417 KD Annotated Mild in-man endogenous CC1=C(CO)C[C@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O ZINC000118937418 KD Annotated Mild in-man endogenous CC1=C(CO)C[C@@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O ZINC000118937419 KD Annotated Mild in-man endogenous CC1=C(C)C(=O)O[C@H]([C@@]2(C)O[C@@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C[C@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)CC(=O)[C@@]32C)C1 ZINC000118937427 KD Annotated Anodyne in-man endogenous CC1=C(C)C(=O)O[C@@H]([C@@]2(C)O[C@@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C[C@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)CC(=O)[C@@]32C)C1 ZINC000118937428 KD Annotated Anodyne in-man endogenous CC1=C(C)C(=O)O[C@H]([C@]2(C)O[C@@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C[C@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)CC(=O)[C@@]32C)C1 ZINC000118937429 KD Annotated Anodyne in-man endogenous CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C[C@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)CC(=O)[C@@]32C)C1 ZINC000118937430 KD Annotated Anodyne in-man endogenous CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56C[C@@H]5O[C@@H]5C(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000118937431 KD Annotated Anodyne in-man endogenous CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56C[C@@H]5O[C@@H]5C(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000118937432 KD Annotated Anodyne in-man endogenous CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56C[C@@H]5O[C@@H]5C(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000118937433 KD Annotated Anodyne in-man endogenous CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56C[C@@H]5O[C@@H]5C(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000118937434 KD Annotated Anodyne in-man endogenous CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000118937439 KD Annotated Mild in-man endogenous CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000118937440 KD Annotated Mild in-man endogenous CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000118937441 KD Annotated Mild in-man endogenous CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000118937442 KD Annotated Mild in-man endogenous CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5SC[C@@H](O)O[C@@H]6C=CC(=O)[C@](C)([C@H]4CC[C@@]32C)[C@@]56O)C1 ZINC000118937443 KD Annotated Mild in-man endogenous CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5SC[C@@H](O)O[C@@H]6C=CC(=O)[C@](C)([C@H]4CC[C@@]32C)[C@@]56O)C1 ZINC000118937444 KD Annotated Mild in-man endogenous CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5SC[C@@H](O)O[C@@H]6C=CC(=O)[C@](C)([C@H]4CC[C@@]32C)[C@@]56O)C1 ZINC000118937445 KD Annotated Mild in-man endogenous CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5SC[C@@H](O)O[C@@H]6C=CC(=O)[C@](C)([C@H]4CC[C@@]32C)[C@@]56O)C1 ZINC000118937446 KD Annotated Mild in-man endogenous CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](Cl)[C@@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000118937455 KD Annotated Reactive in-man endogenous CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](Cl)[C@@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000118937456 KD Annotated Reactive in-man endogenous CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](Cl)[C@@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000118937457 KD Annotated Reactive in-man endogenous CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](Cl)[C@@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000118937458 KD Annotated Reactive in-man endogenous C[C@@H]1C(=O)O[C@H]([C@H](O)[C@](C)(O)[C@H]2[C@H](O)C[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)[C@@H]1C ZINC000118940024 KD Annotated Mild in-man C[C@@H]1C(=O)O[C@H]([C@H](O)[C@](C)(O)[C@H]2[C@H](O)C[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)[C@H]1C ZINC000118940025 KD Annotated Mild in-man C[C@H]1C(=O)O[C@H]([C@H](O)[C@](C)(O)[C@H]2[C@H](O)C[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)[C@@H]1C ZINC000118940026 KD Annotated Mild in-man C[C@@H]1[C@@H]([C@H](O)[C@](C)(O)[C@H]2[C@H](O)C[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)OC(=O)[C@@H]1C ZINC000118940027 KD Annotated Mild in-man CC1=C(CO)C(=O)O[C@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4C[C@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000119254436 KD Annotated Anodyne in-man CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4C[C@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000119254560 KD Annotated Anodyne in-man CC1=C(CO)C(=O)O[C@H]([C@@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4C[C@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000119254648 KD Annotated Anodyne in-man CC1=C(CO)C(=O)O[C@@H]([C@@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4C[C@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000119254739 KD Annotated Anodyne in-man C[C@H]1[C@@H](C)C(=O)O[C@@]12O[C@H]1C[C@H]3[C@@H]4C[C@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]3(C)[C@H]1[C@](C)(O)[C@H]2O ZINC000119265794 KD Annotated Mild in-man C[C@@H]1C(=O)O[C@@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H]6O[C@@]67[C@@H](O)C=CC(=O)[C@]7(C)[C@H]5CC[C@]4(C)[C@H]3[C@](C)(O)[C@H]2O)[C@H]1C ZINC000119265894 KD Annotated Mild in-man C[C@H]1C(=O)O[C@@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H]6O[C@@]67[C@@H](O)C=CC(=O)[C@]7(C)[C@H]5CC[C@]4(C)[C@H]3[C@](C)(O)[C@H]2O)[C@@H]1C ZINC000119266021 KD Annotated Mild in-man C[C@@H]1C(=O)O[C@@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H]6O[C@@]67[C@@H](O)C=CC(=O)[C@]7(C)[C@H]5CC[C@]4(C)[C@H]3[C@](C)(O)[C@H]2O)[C@@H]1C ZINC000119266154 KD Annotated Mild in-man CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 ZINC000119307296 KD Annotated Mild in-man CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 ZINC000119307443 KD Annotated Mild in-man CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 ZINC000119307578 KD Annotated Mild in-man CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 ZINC000119307690 KD Annotated Mild in-man CC1=C(CO)C[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O ZINC000119307815 KD Annotated Mild in-man CC1=C(CO)C[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O ZINC000119307938 KD Annotated Mild in-man CC1=C(CO)C[C@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O ZINC000119308100 KD Annotated Mild in-man CC1=C(CO)C[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O ZINC000119308248 KD Annotated Mild in-man CC1=C(C)C(=O)O[C@H]([C@@]2(C)O[C@@]34CC[C@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)CC(=O)[C@@]32C)C1 ZINC000119309384 KD Annotated Anodyne in-man CC1=C(C)C(=O)O[C@@H]([C@@]2(C)O[C@@]34CC[C@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)CC(=O)[C@@]32C)C1 ZINC000119309521 KD Annotated Anodyne in-man CC1=C(C)C(=O)O[C@H]([C@]2(C)O[C@@]34CC[C@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)CC(=O)[C@@]32C)C1 ZINC000119309659 KD Annotated Anodyne in-man CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@@]34CC[C@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)CC(=O)[C@@]32C)C1 ZINC000119309786 KD Annotated Anodyne in-man CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56C[C@H]5O[C@@H]5C(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 ZINC000119309897 KD Annotated Anodyne in-man CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56C[C@H]5O[C@@H]5C(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 ZINC000119310013 KD Annotated Anodyne in-man CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56C[C@H]5O[C@@H]5C(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 ZINC000119310117 KD Annotated Anodyne in-man CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@@]56C[C@H]5O[C@@H]5C(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 ZINC000119310236 KD Annotated Anodyne in-man CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5SC[C@@H](O)O[C@H]6C=CC(=O)[C@](C)([C@H]4CC[C@]23C)[C@]65O)C1 ZINC000119310933 KD Annotated Mild in-man CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5SC[C@@H](O)O[C@H]6C=CC(=O)[C@](C)([C@H]4CC[C@]23C)[C@]65O)C1 ZINC000119311028 KD Annotated Mild in-man CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5SC[C@@H](O)O[C@H]6C=CC(=O)[C@](C)([C@H]4CC[C@]23C)[C@]65O)C1 ZINC000119311108 KD Annotated Mild in-man CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5SC[C@@H](O)O[C@H]6C=CC(=O)[C@](C)([C@H]4CC[C@]23C)[C@]65O)C1 ZINC000119311236 KD Annotated Mild in-man COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1 ZINC000012510069 KD Annotated Clean COc1ccccc1CNC(=O)[C@@H](CCSC)NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000012539853 KD Annotated Anodyne COc1ccccc1CNC(=O)[C@H](CCSC)NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000012539856 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1N1CCc2cc(Br)c([N+](=O)[O-])cc21 ZINC000013133151 KD Annotated Bother CC(=O)O[C@H]1CO[C@@H](N2CCc3cc(Br)c([N+](=O)[O-])cc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000013133152 KD Annotated Bother CC(=O)O[C@H]1CO[C@H](N2CCc3cc(Br)c([N+](=O)[O-])cc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000013133154 KD Annotated Bother COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCc1cnc(N)[nH]1)=NO2 ZINC000013308559 KD Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCc1cnc(N)[nH]1)=NO2 ZINC000013308561 KD Annotated Anodyne COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCc1cnc(N)[nH]1)=NO2 ZINC000013308565 KD Annotated Anodyne NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCC/C=N\O ZINC000013368155 KD Annotated Mild COc1cc2c(C(=O)O[C@H]3C=C4C#C[C@]5([C@H](O)CO)O[C@@H]5C#C/C=C\4C3)c(O)ccc2c(CO)c1Cl ZINC000013368723 KD Annotated Mild O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2[nH]c(=O)oc2c1 ZINC000013436099 KD Annotated Anodyne O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCN(Cc5ccccc5)CC4)c3)cc21 ZINC000013445038 KD Annotated Bother NC(=O)[C@@H]1C[C@]2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1ccc(Cl)cc1 ZINC000013478583 KD Annotated Anodyne NC(=O)[C@@H]1C[C@@]2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1ccc(Cl)cc1 ZINC000013478585 KD Annotated Anodyne N[C@@H](CC(=O)c1cccc2c1Nc1c(cc(OS(=O)(=O)O)c3[nH]c(C(=O)O)cc(=O)c13)O2)C(=O)O ZINC000013480733 KD Annotated Anodyne COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCN)C(=O)NO)S3(=O)=O)cc(OC)c1 ZINC000013518171 KD Annotated Anodyne O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCN1 ZINC000013537324 KD Annotated Anodyne CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3C[C@@H]2CC2(CO)CO)cc1 ZINC000013554330 KD Annotated Anodyne CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1[S@@](C)=O ZINC000013558421 KD Annotated Anodyne CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1[S@](C)=O ZINC000013558422 KD Annotated Anodyne CCCCOC(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CC(=O)N(c1ccc(C(=N)N)cc1)C2=O)C(=O)O ZINC000013560416 KD Annotated Anodyne NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1nc2c(s1)CNCC2 ZINC000013584086 KD Annotated Anodyne NC(=O)[C@H]1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1nc2c(s1)CNCC2 ZINC000013584088 KD Annotated Anodyne CN(C)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)Cn1[nH]c(=O)c2c(F)c(F)c(F)c(F)c2c1=O ZINC000013585502 KD Annotated Anodyne CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[nH]c(=O)c2c(F)c(F)c(F)c(F)c2c1=O ZINC000013585508 KD Annotated Anodyne O=C(Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(C(=O)N2CCNCC2)s1)NN1CCOCC1 ZINC000013588761 KD Annotated Anodyne N[C@@H]1CCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)s2)C1 ZINC000013588763 KD Annotated Anodyne N[C@H]1CCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)s2)C1 ZINC000013588764 KD Annotated Anodyne Cn1cncc1CN1C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2nccn2C)Cc2cc(C#N)ccc21 ZINC000013644668 KD Annotated Mild Cn1cncc1CN1C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2nccn2C)Cc2cc(C#N)ccc21 ZINC000013644671 KD Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1 ZINC000013656316 KD Annotated Anodyne C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000013656346 KD Annotated Mild C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)C4CCC4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000013656349 KD Annotated Mild C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(CC=C)c4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000013656354 KD Annotated Mild CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)C4CCC4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000013656363 KD Annotated Mild CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)OCC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000013656366 KD Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1 ZINC000013656375 KD Annotated Clean C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)NCCC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000013656381 KD Annotated Mild CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC1CCCCC1)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000013780058 KD Annotated Anodyne Cc1cccc(S(=O)(=O)N(C)[C@@H](CNC(=O)C[C@H]2CC(c3ccc(C(=N)N)cc3)=NO2)C(=O)O)c1 ZINC000013796443 KD Annotated Anodyne CCCCS(=O)(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3Nc4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000013816893 KD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)CC(C)C)C3=N1 ZINC000013816900 KD Annotated Clean CCCCS(=O)(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000013816909 KD Annotated Anodyne CCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccc(OC)cc4[C@]23C[C@H]1C(=O)OC ZINC000013816916 KD Annotated Clean C[C@@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 ZINC000013830063 KD Annotated Anodyne C[C@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 ZINC000013830066 KD Annotated Anodyne C[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 ZINC000013830068 KD Annotated Anodyne C[C@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 ZINC000013830070 KD Annotated Anodyne CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N(CC)CC)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000013831445 KD Annotated Clean Nc1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(N)nc(N)n2)n1 ZINC000013864364 KD Annotated Anodyne CNc1nc(N)nc(NCCCNCCCCCCCCCNCCCNc2nc(N)nc(NC)n2)n1 ZINC000013864372 KD Annotated Anodyne CN(C)c1nc(N)nc(NCCCNCCCCCCCCCNCCCNc2nc(N)nc(N(C)C)n2)n1 ZINC000013864373 KD Annotated Anodyne COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000013878840 KD Annotated Bother COc1ccc(OC)c(C(=O)N[C@H](CC(N)=O)c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000013878841 KD Annotated Bother CCCCS(=O)(=O)N[C@@H](CCCc1ccc2[nH]c(=O)n(CCC3CCNCC3)c(=O)c2c1)C(=O)O ZINC000013905912 KD Annotated Anodyne CCCCS(=O)(=O)N[C@@H](CC#Cc1ccc2c(c1)c(=O)n(CCC1CCNCC1)c(=O)n2C)C(=O)O ZINC000013905915 KD Annotated Mild CCCCS(=O)(=O)N[C@@H](CCCc1ccc2c(c1)c(=O)n(CCC1CCNCC1)c(=O)n2C)C(=O)O ZINC000013905916 KD Annotated Anodyne CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H](O)[C@@H]4[C@@](C)(O)[C@H](O)[C@@H]4OC(=O)[C@H](C)[C@H]4C)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000135606276 KD Annotated Anodyne CC(=O)O[C@H]1C=C([C@H](C)[C@@H]2OC(=O)C(C)=C(C)[C@@H]2O)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@]12O ZINC000135608921 KD Annotated Mild CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@@]6(OC(=O)[C@H](C)[C@H]6C)[C@@H](O)[C@](C)(O)[C@@H]54)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000135608962 KD Annotated Anodyne C[C@H]1C(=O)O[C@@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H]6O[C@]67[C@@H](O)C=CC(=O)[C@]7(C)[C@H]5CC[C@]4(C)[C@H]3[C@@](C)(O)[C@@H]2O)[C@@H]1C ZINC000135612444 KD Annotated Mild CC1=C(C)[C@]2(OC1=O)[C@H](O)[C@@H](C)[C@]1(O)CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4C[C@@]2(O)[C@@]31C ZINC000135616027 KD Annotated Mild CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](O)[C@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000135623122 KD Annotated Mild CC1=C(C)[C@]2(OC1=O)[C@H](O)[C@@H](C)[C@]1(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4C[C@@]2(O)[C@@]31C ZINC000135623775 KD Annotated Mild CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000135625282 KD Annotated Mild C[C@H]1C(=O)O[C@H]([C@](C)(O)[C@@]2(O)CC[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)C[C@@]1(C)O ZINC000135652067 KD Annotated Mild C[C@H]1C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[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)C[C@@]1(C)O ZINC000135652107 KD Annotated Mild C[C@H]1C(=O)O[C@H]([C@@H](O)[C@](C)(O)[C@H]2[C@@H](O)C[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)[C@@H]1C ZINC000135665206 KD Annotated Mild C[C@H]1C(=O)O[C@@H]([C@@H](O)[C@](C)(O)[C@H]2[C@@H](O)C[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)[C@@H]1C ZINC000135665248 KD Annotated Mild Cc1cc(O)c2c(c1)[C@H]([C@H]1O[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O)c1cc(O)cc(O)c1C2=O ZINC000135679753 KD Annotated Anodyne CC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O ZINC000135737284 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC/C(C)=C\[C@@H]3OC(=O)[C@]4(C)O[C@]34[C@H](O)[C@H]2[C@H]1C ZINC000135738819 KD Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000135739316 KD Annotated Mild COc1cc(C)c2c(=O)cc(C[C@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000135754121 KD Annotated Clean C[C@H]1CCC2=C(CC[C@]3(O)C(=O)O[C@@H]4[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]43C)C(=O)O[C@H]2[C@]2(C)C(=O)C=C[C@@]12O ZINC000135772230 KD Annotated Mild CC(=O)OC/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC1 ZINC000135812715 KD Annotated Anodyne CCCC(=O)O[C@H]1C=C2C[C@@]34SS[C@]5(CC6=C[C@H](OC(=O)CCC)[C@@H]7O[C@@H]7[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]2O[C@@H]12 ZINC000135895182 KD Annotated Reactive CC[C@@H](C)[C@@H](O)[C@H](C[C@@H](C)CCCCC[C@@H](O)[C@@H](O)C[C@H](O)CN)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000135992141 KD Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@H]2C=C[C@H]3C(=O)[C@@](C)(OC(C)=O)[C@H]([C@H](OC(C)=O)[C@]4(O)[C@@H](C)C(=O)O[C@H]4[C@H]1Cl)[C@@]23C ZINC000136029433 KD Annotated Mild CN1C(=O)[C@]2(CO)NC(=O)[C@@]1(Cc1ccccc1)SS[C@@]1(CO)NC(=O)[C@@](Cc3ccccc3)(SS2)N(C)C1=O ZINC000136062667 KD Annotated Reactive N#C[C@H](O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O)c1ccccc1 ZINC000136097972 KD Annotated Mild CC1=C[C@H]([C@H](O)[C@H](C)[C@@H]2C[C@@H](O)[C@@]3(O)[C@H]4CC[C@@H]5C(C)(C)O[C@H]6CC(=O)O[C@]65C[C@]4(O)CC[C@@]23C)OC1=O ZINC000136129717 KD Annotated Anodyne CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]12C ZINC000136212266 KD Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)/C(COC(C)=O)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000136225310 KD Annotated Mild C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)/C(C(=O)OC)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000136225361 KD Annotated Mild C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@@]1(O)C[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(CO2)[C@@H]1[C@@H]3OC(C)=O ZINC000136225404 KD Annotated Mild Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(C)(C)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12 ZINC000136227923 KD Annotated Anodyne 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]1CO ZINC000136251429 KD Annotated Reactive COC(=O)C[C@](O)(CCC[C@@](C)(O)CO)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000136283026 KD Annotated Anodyne CC(=O)O[C@@H](CO)[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@@H]2CC1 ZINC000136284235 KD Annotated Anodyne C[C@H]1O[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)C[C@H](O)[C@@H]1O ZINC000136336272 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2[C@@H](C=C[C@H]3C[C@@H](/C=C/C=C/C=C/C(=O)O)[C@]4(C(=O)O[C@H](CO)C4=O)C(=O)[C@]23C)[C@H](O)[C@H]1C ZINC000136352600 KD Annotated Anodyne CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(/CO)[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C ZINC000136422994 KD Annotated Anodyne COC(=O)/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC1 ZINC000136431234 KD Annotated Anodyne C=C1/C=C\[C@H](OC(=O)CCC)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@](C)(O)[C@H](OC(C)=O)[C@@H]1O[C@@H]12 ZINC000136433616 KD 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@](C)(O)[C@H](OC(=O)CCC)[C@@H]1O[C@@H]12 ZINC000136433656 KD Annotated Mild C=C1/C=C\[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@](C)(O)[C@H](OC(=O)CCC)[C@@H]1O[C@@H]12 ZINC000136433694 KD Annotated Anodyne C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)C(=O)C=CC[C@]1(O)[C@@H](O)[C@@H]3O ZINC000136448330 KD Annotated Mild CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)[C@@H](O)CCC(=O)[C@]5(CO)[C@H]4CC[C@@]32C)C1 ZINC000136451946 KD Annotated Anodyne COc1cc(O)c2c(c1)[C@@](O)([C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(=O)C=C(C)C)[C@@H]1O)c1cc(C)cc(O)c1C2=O ZINC000136580027 KD Annotated Anodyne Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000136594116 KD Annotated Anodyne COc1cccc2c(O)c3c(c(N)c12)C(=O)C1=C(C[C@](O)(C(C)=O)C[C@@H]1O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1)C3=O ZINC000136629803 KD Annotated Mild C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@H]3O[C@@]3(C)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000136655625 KD Annotated Reactive COc1cc(/C=C/C(=O)O[C@H]2[C@H](c3c(O)cc(C)c4c3O[C@H](CC(C)=O)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O ZINC000136702840 KD 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](O)[C@@H](O)[C@H](C)O1 ZINC000136717926 KD Annotated Clean C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)CC[C@@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000136748403 KD Annotated Reactive C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@](O)(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000136752340 KD Annotated Anodyne COC(=O)[C@]1(C)NC2=C(C1=O)[C@]13C[C@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000136765389 KD Annotated Mild Cc1c(C(=O)C/C(=N/NC(=O)C[n+]2ccccc2)C(=O)Nc2ccccc2)[n+](=O)c2ccccc2n1O ZINC000136794260 KD Annotated Reactive CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](O)C(=C1C)C2(C)C ZINC000136824794 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H](OC(C)=O)[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(C)=O)[C@@H]2[C@]12CO2)C3(C)C ZINC000136824848 KD Annotated Anodyne CC(=O)O[C@H]1C[C@]2(C(C)(C)O)C(=C1C)[C@@H](O)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]1[C@@H]2OC(C)=O ZINC000136826032 KD Annotated Anodyne Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H](COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O ZINC000136831158 KD Annotated Anodyne CC(=O)N[C@@H](CSC(=S)Nc1ccc(NC(=S)SC[C@H](NC(C)=O)C(=O)O)cc1)C(=O)O ZINC000136933934 KD Annotated Anodyne COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)C(=O)C(O)=C[C@@H](C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@@H]24 ZINC000137009227 KD Annotated Mild in-vitro C[C@@H]1[C@@H](OC(=O)/C=C\c2ccccc2)[C@H](O)[C@]2(C)[C@H](C(=O)CC[C@]2(O)CO)[C@@]1(C)[C@@H]1C[C@@]2(O)CCO[C@H]2O1 ZINC000137091350 KD Annotated Anodyne O=C1C=C2c3c(cc(O)c4c3O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)O[C@@]23C[C@]1(O)O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]13 ZINC000137104229 KD Annotated Mild O=C1C=C2c3c(cc(O)c4c3O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)O[C@]23C[C@@]1(O)O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]13 ZINC000137104360 KD Annotated Mild C=C1[C@@H]2O[C@@]3([C@@H](OC(C)=O)[C@H]4[C@]5(CC[C@H](OC(C)=O)[C@]4(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CO5)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl ZINC000137164274 KD Annotated Mild COC(=O)[C@]1([C@@H]2CCC(=O)O2)CC(=O)c2c(cc3c(c2O)[C@@H]2C=C[C@@]4(C3)C(=O)c3cc(C)cc(O)c3C(=O)[C@@]4(O)C2=O)O1 ZINC000137200476 KD Annotated Clean CCCCCCCCC[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 ZINC000137208429 KD Annotated Mild CO[C@H]1[C@@H](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]1CO ZINC000137215774 KD Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H]2CCC[C@H](O)O2)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000137217251 KD Annotated Mild C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@](C)(OC(C)=O)C(=O)C=C[C@]2(C)[C@H]2O[C@@H]2[C@@H]1OC(C)=O ZINC000137244163 KD Annotated Mild O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@@H]12)OCc1ccccc1 ZINC000137281607 KD Annotated Reactive O=C1[C@H]2[C@@H]3[C@H](CC[C@H]2C(=O)N1Cc1ccccc1)/C(=N\OC[C@@H](O)COCc1ccco1)C[C@@H](O)[C@H]3O ZINC000137288097 KD Annotated Mild CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C\[C@@H](C)[C@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C ZINC000137289763 KD Annotated Anodyne CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C ZINC000137289823 KD Annotated Anodyne CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C ZINC000137289878 KD Annotated Anodyne COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C[C@@H]5CCCO5)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000137296709 KD Annotated Reactive COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccc6c(c5)OCO6)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000137297679 KD Annotated Reactive CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)c2o1 ZINC000137320958 KD Annotated Anodyne CC(=O)O[C@@H]1c2c(c3c(n2C#N)C(=O)c2c(O)cccc2C3=O)[C@H](O)[C@@H](OC(C)=O)[C@]1(C)OC(=O)C(C)C ZINC000137321334 KD Annotated Clean COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3O ZINC000137346808 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\CC[C@]5(C(=O)CO)OCC/C(=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5O ZINC000137355519 KD Annotated Anodyne C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCCCO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000137357902 KD Annotated Mild CC(C)[C@@H](O)/C=C/[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000137368871 KD Annotated Anodyne CC1=C(C)[C@@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](C[C@H]5OC[C@@]46C(=O)C=CC[C@]56O)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O ZINC000137400193 KD Annotated Mild CO[C@@]12C[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34CO)[C@@H]3CC[C@@](O)([C@H](C)[C@@H]([C@H]4OC(=O)C(C)=C4C)O1)[C@]32C ZINC000137400268 KD Annotated Mild C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(CO2)[C@@H]1[C@H]3OC(C)=O ZINC000137443353 KD Annotated Mild C=C1/C=C/[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)CC[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 ZINC000137460883 KD Annotated Anodyne C[C@H]1C(=O)O[C@@H]2[C@H]1O[C@@]13O[C@]4(CC[C@@]5(C)C(=O)[C@H](C)[C@@H]2[C@H]51)C[C@@]12OC(=O)C[C@@H]1OC(C)(C)[C@H]2C[C@H](O)[C@H]4C3=O ZINC000137530547 KD Annotated Anodyne C=C1/C=C\[C@H](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@](C)(O)[C@H](OC(=O)CCC)[C@@H]1O[C@@H]12 ZINC000137531460 KD Annotated Reactive C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)/C=C\[C@]3(CO)O[C@@]4([C@@H](OC(C)=O)[C@@H]12)[C@@H](C)C(=O)O[C@H]4[C@H]3Cl ZINC000137533795 KD Annotated Reactive COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(\C)C(C)C)C(=O)O[C@@H]3CC1=C(C)C(=O)C(O)=C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000137558934 KD Annotated Mild CSCCCNC(=O)c1csc(-c2csc(CCNC(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)n2)n1 ZINC000137633226 KD Annotated Anodyne C/C(=C\CC[C@@H](C)[C@H]1C[C@H](OS(=O)(=O)O)[C@@]2(O)[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO ZINC000137673357 KD Annotated Anodyne C[C@@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@](C)(O)COS(=O)(=O)O ZINC000137722415 KD 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)C)[C@H](O)[C@H](C)O1 ZINC000137733303 KD Annotated Clean Cc1c2cc3c(c1O)C(=O)C[C@@H](O3)c1ccc(O)c(c1)-c1cccc(c1O)C(=O)OC[C@@H]1O[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000137743268 KD Annotated Anodyne CC1=C(CO)C[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O ZINC000137750047 KD Annotated Mild CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C/C=C/C(=O)OCC[C@H]1C)[C@@]3(C)[C@]21CO1 ZINC000137750981 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000137751425 KD Annotated Anodyne CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@H]1[C@H](O)CC[C@]21CO1 ZINC000137780506 KD Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@H]2C=C[C@H]3C(=O)[C@@](C)(OC)[C@H]([C@H](OC(C)=O)[C@]4(O)[C@@H](C)C(=O)O[C@H]4[C@H]1Cl)[C@@]23C ZINC000137888206 KD Annotated Reactive C[C@H]1C(=O)O[C@@H]2[C@H]1O[C@@]13O[C@]4(CC[C@@]5(C)C(=O)[C@](C)(O)[C@@H]2[C@H]51)C[C@@]12OC(=O)C[C@@H]1OC(C)(C)[C@H]2CC=C4C3=O ZINC000137893482 KD Annotated Mild C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](OC(C)=O)[C@@H]3O[C@@H]3[C@]2(C)[C@H](OC(C)=O)[C@@H]2O[C@H]12 ZINC000137917369 KD Annotated Reactive C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@]1(O)C[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]2(CO2)[C@@H]1[C@@H]3OC(C)=O ZINC000137923258 KD Annotated Reactive CC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1OC(C)=O ZINC000137930704 KD Annotated Anodyne CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)(C)OC(C)=O)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)COC(C)=O ZINC000138044369 KD Annotated Anodyne COc1cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)c(O)cc4c(=O)oc(c1O)c2c34 ZINC000138048029 KD Annotated Bother CC(=O)O[C@H]([C@@H]1C=C(C)C(=O)O1)[C@@H](C)[C@@H]1[C@@H]2[C@]3(O)O[C@@]4(CC[C@@]21C)[C@H](O)[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2CC[C@H]4C3=O ZINC000138107026 KD Annotated Anodyne C/C=C(/C=O)[C@@H](CC=O)CC(=O)OC[C@H]1[C@H](C(CO)CO)C[C@@H](OC(=O)C[C@H](CC=O)/C(C=O)=C\C)[C@@H]1C ZINC000138136999 KD Annotated Reactive C/C=C1/[C@H]2OC=C(C(=O)OC)[C@H]1CC(=O)OCC[C@H](C)CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000138153530 KD Annotated Anodyne CC[C@]12C(=O)c3c(O)c(C)c(O)c(O)c3C(=O)[C@@]1(O)O[C@]1(O)C(=O)c3c(O)c(O)c(C)c(O)c3C(=O)[C@@]12CC ZINC000138159339 KD Annotated Clean CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@]21CO1 ZINC000138248113 KD Annotated Anodyne CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 ZINC000138252519 KD Annotated Mild Cc1cc(O)c2c(c1)[C@@H]([C@H]1O[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O)c1cc(O)cc(O)c1C2=O ZINC000138258115 KD Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1[C@H](O)[C@](C)(O)[C@](C)([C@H](CC2=CC(=O)OC2)OC(C)=O)[C@H]2CCC[C@]3(CO3)[C@]12CO ZINC000138282954 KD Annotated Anodyne C[C@@H]1[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@]2(C)[C@H](C(=O)CC[C@]2(O)CO)[C@@]1(C)[C@@H]1C[C@@]2(O)CCO[C@H]2O1 ZINC000138293328 KD 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](O)[C@H](O)[C@H](C)O1 ZINC000138298582 KD Annotated Clean C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCCC(=O)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000138365509 KD Annotated Mild CC(=O)O[C@H]1/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](O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000138401991 KD 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[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000138423294 KD Annotated Reactive 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]5OC(=O)[C@]4(C)O)(O1)C(=O)[C@@H]3[C@@H](O)C2 ZINC000138457853 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C[C@@]34C(=C(C)C[C@H]3O)[C@@]2(O)C(=O)OC4(C)C)[C@]12CO[C@](O)(c1ccccc1)O2 ZINC000138491208 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C[C@@]34C(=C(C)C[C@H]3O)[C@@]2(O)C(=O)OC4(C)C)[C@]1(O)COC(=O)c1ccccc1 ZINC000138491558 KD Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@@](C)([C@@H](OC(C)=O)/C=C\C(CCl)=C/[C@@H]3OC(=O)[C@H](C)[C@]31O)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]21CO1 ZINC000138510831 KD Annotated Reactive Cn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(C(=O)NCCN4CCOCC4)CC3)cc2)CC1 ZINC000138543395 KD Annotated Anodyne COC(=O)[C@@H](O)[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000138590478 KD Annotated Anodyne CC1=C(CO)C[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O ZINC000138614590 KD Annotated Mild CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@](O)([C@@](C)(O)[C@H]5CC(C)=C(C)C(=O)O5)CC[C@@]4(O)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000138615069 KD Annotated Anodyne CO[C@@H]1CC(=O)[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(O)C(=O)O[C@@]4(C)[C@H]5C[C@]6(C)[C@@H](CO[C@@]37O[C@]24[C@H]6C7=O)C(=O)O5)C1 ZINC000138628176 KD Annotated Anodyne C[C@@H]1C(=O)[C@@]2(C)CC[C@]34CC5=C(C[C@H](O)[C@H]3C(=O)[C@@]3(O[C@@H]6[C@H](C)C(=O)O[C@@H]6[C@@H]1[C@@H]23)O4)C(C)(C)O[C@@H]5CC(=O)O ZINC000138671407 KD Annotated Anodyne C=CCN1C(=O)/C(=C/c2ccco2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000138805752 KD Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@H](OC)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C ZINC000138838310 KD Annotated Mild CC(=O)O[C@H]1/C=C\C(CO)=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]12C ZINC000138860685 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@@H]1O)[C@]2(C)[C@@]31CO1 ZINC000138877524 KD Annotated Anodyne CO[C@@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@@H](OC)[C@H](OC(N)=O)/C(C)=C\[C@@H](C)[C@@H]1O)C2=O ZINC000138891809 KD Annotated Mild CO[C@@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@@H](OC)[C@H](OC(N)=O)/C(C)=C\[C@@H](C)[C@@H]1O)C2=O ZINC000138891951 KD Annotated Mild C[C@H]1CCC2=C(CC[C@@]3(O)C(=O)O[C@@H]4[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]43C)C(=O)O[C@H]2[C@]2(C)C(=O)C=C[C@@]12O ZINC000138900596 KD Annotated Mild CC/C=C\C/C=C\C[C@@]1(O)C=C(Br)C(=O)/C1=C\C=C\[C@H](CCC(=O)OC)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000138978042 KD Annotated Mild CC/C=C\C/C=C\C[C@@]1(O)C=C(Br)C(=O)/C1=C\C=C\[C@@H](CCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000138978151 KD Annotated Mild CCCCCNC(=O)[C@H](Cc1ccc(C(=O)C(=O)Nc2ccccc2C(=O)O)c(/C=C\C(N)=O)c1)NS(C)(=O)=O ZINC000139232488 KD Annotated Anodyne CCCCCNC(=O)[C@H](Cc1ccc(C(=O)C(=O)Nc2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NS(C)(=O)=O ZINC000139232567 KD Annotated Anodyne CCCC(=O)O[C@H]1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000139243889 KD Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C/c2ccc(O)c(O)c2)C3=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000139372723 KD Annotated Mild O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C/c2ccc(O)c(O)c2)C3=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000139372862 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000139424256 KD Annotated Mild CC[C@H](C)C(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2O)[C@@H]1O ZINC000139431786 KD 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](O)[C@@H]2C(C)=CC[C@@H](OC(C)=O)[C@@]12C ZINC000139523615 KD Annotated Anodyne COC(=O)[C@@]12[C@]3(O)O[C@@H]4C=C5C(=CC(=O)OC5(C)C)[C@H](C)[C@H](C[C@@]5(C)C(=O)O[C@@H](O[C@H]3C)[C@]51O)[C@]42C ZINC000139525157 KD Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](CCC[C@]23CO3)[C@@](C)([C@H](CC2=CC(=O)OC2)OC(C)=O)[C@@]1(C)O ZINC000139628328 KD Annotated Anodyne NS(=O)(=O)N1CCC(NC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CC1 ZINC000139665260 KD Annotated Anodyne NS(=O)(=O)N1CCC(NC(=O)c2cnn3ccc(N4CCC[C@H]4c4cc(F)ccc4F)nc23)CC1 ZINC000139665747 KD Annotated Anodyne N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)C1=O ZINC000139682398 KD Annotated Mild CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)C[C@H](O)[C@H](OC(C)=O)[C@@]12C ZINC000139701509 KD Annotated Anodyne COC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)C[C@H](c1ccc(O)c(O)c1)c1cc(O)c(O)cc1C[C@@H](O)C(=O)OC ZINC000139789354 KD Annotated Clean CO/N=C\C=C\C(=O)N/C=C/C[C@@H]1CC(=O)O[C@H](CO)/C=C/[C@H](O)/C(C)=C\Cc2cccc(O)c2C(=O)O1 ZINC000139800538 KD Annotated Mild in-vivo CO/N=C\C=C\C(=O)N/C=C/C[C@H]1CC(=O)O[C@H](CO)/C=C/[C@H](O)/C(C)=C\Cc2cccc(O)c2C(=O)O1 ZINC000139800682 KD Annotated Mild in-vivo CO/N=C\C=C\C(=O)N/C=C/C[C@@H]1CC(=O)O[C@@H](CO)/C=C/[C@H](O)/C(C)=C\Cc2cccc(O)c2C(=O)O1 ZINC000139800817 KD Annotated Mild in-vivo CO/N=C\C=C\C(=O)N/C=C/C[C@H]1CC(=O)O[C@@H](CO)/C=C/[C@H](O)/C(C)=C\Cc2cccc(O)c2C(=O)O1 ZINC000139800956 KD Annotated Mild in-vivo C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)S[C@@H]12 ZINC000139929783 KD Annotated Anodyne investigational COC(=O)[C@@H](O)[C@](O)(CCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCC(=O)N2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000139931233 KD Annotated Anodyne CO[C@H]1CN(c2nc(C(=O)NCC3OCCO3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl ZINC000139953097 KD Annotated Anodyne C[C@@H]1O[C@@H](Oc2c3c(c(-c4cc5c(cc4O)OCO5)c4c5c(ccc24)OCO5)C(=O)OC3)[C@H](O)[C@H](O)[C@H]1O ZINC000139961724 KD Annotated Anodyne C[C@H]1O[C@@H](Oc2cc3c(cc2-c2c4c(c(O)c5ccc6c(c25)OCO6)COC4=O)OCO3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000139961884 KD Annotated Anodyne COc1cc(OC)cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)c1 ZINC000014089953 KD Annotated Anodyne O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@@H](O)CN2)c1)c1cc(Cl)cc(Br)c1O ZINC000014115281 KD Annotated Clean O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@@H](O)CN2)c1)c1cc(Cl)cc(Cl)c1O ZINC000014115293 KD Annotated Clean COc1cnc(OC)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O ZINC000014210886 KD Annotated Anodyne COc1cccc(C)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc(C(C)=O)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000014243507 KD Annotated Anodyne CN(C(=O)c1ccccc1)[C@@H](CCCN=C(N)N)C(=O)NCC1=C[C@H](CC(=O)O)C(=O)N(c2ccccc2)CC1 ZINC000014261703 KD Annotated Mild CCC(=O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1 ZINC000014276963 KD Annotated Mild COc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(O[C@@H]4O[C@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(C)c3O2)cc1 ZINC000014285486 KD Annotated Anodyne Cc1c(O)c2c(c(C)c1O[C@@H]1O[C@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O[C@H](c1ccccc1)CC2=O ZINC000014285489 KD Annotated Anodyne C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H]2CCC(=O)O2)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000014286831 KD Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H]2CCCC(=O)O2)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000014286833 KD 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](O)[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 ZINC000140033676 KD Annotated Mild CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]12C ZINC000140034292 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O[C@]23C=C(C)C4(CC4)[C@](C)(O)[C@H]2C(=O)[C@](C)(CO)C3)O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H]1O ZINC000140136526 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ccnc(N6CCOCC6)n5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000140147207 KD Annotated Anodyne C=C1/C=C\[C@@H](OC(C)=O)[C@]2(C)[C@H]([C@@H](C)[C@H](OC(C)=O)[C@@H]3O[C@@H]32)[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000140221692 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](C)[C@](C)([C@@H]2C[C@H]3C[C@H](O)O[C@H]3O2)[C@H]2C[C@H]3O[C@H](OC(=O)C(C)C)[C@@]12[C@@]1(CO1)[C@H]3O ZINC000140240630 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](C)[C@](C)([C@@H]2C[C@H]3C[C@@H](O)O[C@H]3O2)[C@H]2C[C@H]3O[C@H](OC(=O)C(C)C)[C@@]12[C@@]1(CO1)[C@H]3O ZINC000140240946 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(NCc5nccs5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000140293869 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000140294044 KD 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@H](OC)[C@H](C)O1 ZINC000140304467 KD Annotated Clean C[C@@H]1O[C@H](C)CN2c3c(cc4c(-n5cc(-c6ccncn6)cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000140304719 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5scnc5C(=O)N5CCOCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000140305091 KD 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@@H](OC)[C@H](C)O1 ZINC000140305902 KD Annotated Clean C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000140315034 KD Annotated Reactive C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@H](OC(C)=O)[C@@H]3O[C@@H]3[C@]2(C)[C@H](OC(C)=O)[C@@H]2O[C@H]12 ZINC000140324863 KD 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)C(=N)[C@H](C)O1 ZINC000140338271 KD 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](N)C(=N)[C@@H](C)O1 ZINC000140338433 KD Annotated Clean C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C(=O)C(C)=C(OC)C5=O)[C@H](OCC)[C@@H](C(=O)N31)N4C)C(=O)C(C)=C(OC)C2=O ZINC000140345538 KD Annotated Mild N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N/C(=C\c1cc(O)c(O)c(O)c1)C(=O)N/C=C/c1cc(O)c(O)c(O)c1 ZINC000140396163 KD Annotated Clean COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1OC(=O)[C@@](O)(CCC(C)(C)O)[C@H](O)C(=O)O)OCO4 ZINC000140504927 KD Annotated Anodyne COc1cc(O)c2c(c1)[C@](O)([C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(=O)C=C(C)C)[C@@H]1O)c1cc(C)cc(O)c1C2=O ZINC000140533404 KD Annotated Anodyne CCS(=O)(=O)C[C@@H](O)COc1ccc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)cc1OC ZINC000140534267 KD Annotated Anodyne CCS(=O)(=O)C[C@H](COc1ccc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)cc1OC)OC(=O)CN ZINC000140534460 KD Annotated Anodyne CCS(=O)(=O)C[C@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC)OC(=O)CN ZINC000140534885 KD Annotated Anodyne COC(=O)[C@H](O)[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000140550830 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](O)[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C ZINC000140599896 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](O)[C@H](C)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C ZINC000140601318 KD Annotated Anodyne C=C1C[C@H]2O[C@@H]2[C@@]2(C)C=CC(=O)[C@@](C)(OC(C)=O)[C@@H]2[C@@H](OC(=O)COC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000140602524 KD Annotated Reactive C=C1C[C@@H](O)[C@H]2O[C@@]3([C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@H](OC(=O)COC(C)=O)[C@H]1[C@](C)(OC(C)=O)C(=O)C=C[C@]21C ZINC000140603224 KD Annotated Reactive C=C1C[C@@H](O)[C@H]2O[C@@]3([C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@H](OC(C)=O)[C@@H]1[C@]2(C)C=C[C@@H](OC(C)=O)[C@@]1(C)OC(C)=O ZINC000140603824 KD Annotated Mild COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3O ZINC000140612398 KD Annotated Anodyne C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@@]1(O)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 ZINC000140675465 KD Annotated Mild C=C1C[C@](O)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](CC(=O)CCC/C=C/C=C/C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000140689031 KD Annotated Mild CC(=O)OC/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](O)[C@H]2[C@@H](C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC1 ZINC000140697260 KD Annotated Anodyne CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Nc2ncnc3nc[nH]c23)O[C@H]1[C@H](O)CO ZINC000140698644 KD Annotated Anodyne CC(=O)O[C@H]1C=C[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)CC[C@H](OC(C)=O)[C@@]12C ZINC000140725786 KD Annotated Anodyne C[C@H]1O[C@H](Oc2cc(CO)c3c(c2O)O[C@H](c2ccccc2)CC3=O)C[C@H](NC(=O)[C@H](C)[C@@H](C)O)[C@@H]1O ZINC000140741864 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]12C ZINC000140767469 KD Annotated Anodyne CC[C@H](C)C(=O)O[C@@H]1CC[C@](O)(COC(C)=O)[C@]2(COC(C)=O)[C@@H](O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12 ZINC000140797994 KD Annotated Anodyne C=C1/C=C\[C@@H](OC(C)=O)[C@]2(C)[C@H]([C@@H](C)[C@@H](OC(C)=O)[C@@H]3O[C@@H]32)[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000140802145 KD 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@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C)C3(C)C ZINC000140999188 KD Annotated Anodyne C[C@]12CC[C@@]34C[C@H](CC[C@@]3(C)[C@]1(C)CCC[C@@]2(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@](O)(CO)C4 ZINC000141038117 KD Annotated Anodyne C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@H]1[C@@H](OC(C)=O)[C@H](O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(CO2)[C@@H]1[C@@H]3OC(C)=O ZINC000141126156 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N/O)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000141164753 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000141164931 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N/O)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000141165121 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000141165315 KD Annotated Mild CC[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C/C=C/C=C\C(=O)O1 ZINC000141428674 KD Annotated Anodyne C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C/C=C/[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C/C=C/C=C\C(=O)O1 ZINC000141428899 KD Annotated Anodyne C[C@@H]1CCC/C=C/CCC(=O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C/C=C/C=C\C(=O)O1 ZINC000141458000 KD Annotated Anodyne C[C@@H]1CCC/C=C\C=C\[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C/C=C/C=C\C(=O)O1 ZINC000141458190 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000141471522 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000141471716 KD Annotated Anodyne CC1=C[C@@H]([C@@H](O)[C@@H](C)[C@@H]2[C@@H]3[C@@H](O)C(=O)[C@@H]4CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@@]4(O)CC[C@@]32C)OC1=O ZINC000141537800 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]([C@@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000141547816 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]([C@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000141548003 KD 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@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000141548185 KD 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@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000141548366 KD Annotated Anodyne CC1=C/C(=C/[C@@H](C)C(=O)[C@]2(C)CC(=O)O[C@@H]3[C@H]4CC[C@H]5[C@](C)(CO)O[C@@H]6CC(=O)O[C@]56C[C@@]4(O)C[C@@H]32)OC1=O ZINC000141563646 KD Annotated Anodyne CC1=C/C(=C/[C@H](C)C(=O)[C@]2(C)CC(=O)O[C@@H]3[C@H]4CC[C@H]5[C@](C)(CO)O[C@@H]6CC(=O)O[C@]56C[C@@]4(O)C[C@@H]32)OC1=O ZINC000141563845 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)N5CCC(F)(F)CC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000141610425 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5cncc(N(C)C)n5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000141639834 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-n5cc(I)cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000141726471 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5nc(C(=O)N(C)C)cs5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000141971172 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)NCc5ccncc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142023485 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(nc4c(C(=O)NCC(C)(C)C)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142054474 KD Annotated Anodyne CC(=O)Nc1ccn(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1 ZINC000142089650 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(NCC5CCOCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142161744 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)N5CCCCO5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142165438 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5nccnc5Cl)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142212066 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5cnc(N6CCOCC6)cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142222798 KD Annotated Anodyne COC1CCN(C(=O)c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)CC1 ZINC000142239242 KD Annotated Anodyne COCCNc1nccc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1 ZINC000142252091 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(nc4c(C(=O)NCc5ccc(C#N)cc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142444819 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5cncc(Cl)n5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142460555 KD Annotated Anodyne CCOC(=O)c1cnn(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)c1 ZINC000142585692 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(nc4c(C(=O)NCc5ccccc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142666856 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(nc4c(C(=O)NCc5cccc(C#N)c5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142714084 KD Annotated Anodyne C[C@@H]1CN2c3c(cc4c(-c5cnc(N6CCOCC6)cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1 ZINC000142721244 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-n5cc(-c6cnccn6)cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142831506 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)N5CCC(F)(F)C5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142975807 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ncc(C(=O)N(C)C)s5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000143008159 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(nc4c(C(=O)NC(C)(C)C)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000143077859 KD Annotated Anodyne C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@](O)(CCl)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000143244180 KD Annotated Reactive CC(C)(O)CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C[C@@H]1CCO1 ZINC000143268968 KD Annotated Anodyne CC(C)(O)CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C[C@H]1CCO1 ZINC000143269181 KD Annotated Anodyne COc1ccc2c(c1)N(/C=C/C(C)(C)OO)C(=O)[C@]21[C@H](C=C(C)C)N2C(=O)[C@@H]3CCCN3C(=O)[C@]2(O)[C@H]1O ZINC000143333583 KD Annotated Reactive C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 ZINC000143353370 KD Annotated Mild C=C1/C=C/[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000143409967 KD Annotated Anodyne C[C@H]([C@H](O)[C@@H]1C[C@@H](C)C(=O)O1)[C@@H]1[C@@H]2[C@]3(O)O[C@@]4(CC[C@@]21C)[C@H](O)[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2CC[C@H]4C3=O ZINC000143618818 KD Annotated Anodyne COc1ccc(OC)c(CC(=O)N[C@@H](CC(C)C)c2nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c(C)o2)c1 ZINC000143813426 KD Annotated Anodyne COc1cccc(C(=O)N[C@@H](CC(C)C)c2nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c(C)o2)c1 ZINC000143836332 KD Annotated Anodyne COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000143871786 KD Annotated Clean CO[C@@H]1[C@@H](F)CN(C(=O)Cn2nc(C(N)=O)c3cccnc32)[C@@H]1C(=O)NC1(c2cccc(Cl)c2F)CC1 ZINC000143915103 KD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(N4CCOCC4)cc3)cc2s1 ZINC000143947072 KD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(N4CCOCC4)cc3)cc2s1 ZINC000143947282 KD Annotated Anodyne Cc1cc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2cc1-c1ccc(C(=O)N2CCOCC2)cc1 ZINC000143949194 KD Annotated Anodyne Cc1cc2nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2cc1-c1ccc(C(=O)N2CCOCC2)cc1 ZINC000143949395 KD Annotated Anodyne CC(=O)Nc1ccc(-c2ccc3sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1 ZINC000143952660 KD Annotated Anodyne CC(=O)Nc1ccc(-c2ccc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1 ZINC000143952860 KD Annotated Anodyne CO[C@@H]1[C@@H](F)CN(C(=O)Cn2nc(C(N)=O)c3ccncc32)[C@@H]1C(=O)Nc1cccc(OC(F)(F)F)c1F ZINC000143955513 KD Annotated Anodyne CO[C@@H]1[C@@H](F)CN(C(=O)Cn2nc(C(N)=O)c3ccncc32)[C@@H]1C(=O)N[C@H](C)c1cccc(Cl)c1F ZINC000143955717 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)CC1CC1 ZINC000143959786 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)CC1CC1 ZINC000143959986 KD Annotated Anodyne COc1c(F)cc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1F ZINC000143963829 KD Annotated Anodyne COc1c(F)cc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1F ZINC000143964045 KD Annotated Anodyne CC(=O)Nc1cccc(-c2ccc3sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)c1 ZINC000143975554 KD Annotated Anodyne CC(=O)Nc1cccc(-c2ccc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)c1 ZINC000143975774 KD Annotated Anodyne CC(C)CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000143983496 KD Annotated Anodyne CC(C)CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000143983722 KD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(CN4CCOCC4)cc3)cc2s1 ZINC000143992785 KD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(CN4CCOCC4)cc3)cc2s1 ZINC000143992991 KD Annotated Anodyne CCCC(=O)N[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000143996775 KD Annotated Anodyne CCCC(=O)N[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000143996989 KD Annotated Anodyne CO[C@@H]1[C@@H](F)CN(C(=O)Cn2nc(C(N)=O)c3cnccc32)[C@@H]1C(=O)NC1(c2cccc(Cl)c2F)CC1 ZINC000144003344 KD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cnn(CCC4CCOCC4)c3)cc2s1 ZINC000144005242 KD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cnn(CCC4CCOCC4)c3)cc2s1 ZINC000144005431 KD Annotated Anodyne CO[C@@H]1[C@@H](F)CN(C(=O)Cn2nc(C(N)=O)c3cccnc32)[C@@H]1C(=O)N[C@H](C)c1cccc(Cl)c1F ZINC000144009034 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cncnc3)cc2s1)S(=O)(=O)Cc1ccccc1 ZINC000144011494 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cncnc3)cc2s1)S(=O)(=O)Cc1ccccc1 ZINC000144011696 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]([C@@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000144012923 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]([C@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000144013115 KD 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@@H](C)[C@@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000144013332 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]([C@@H](C)O)OC[C@H](O)[C@@]5(C)O[C@@H]5C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000144013739 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1=O)[C@]4(C)[C@]31CO1 ZINC000144016368 KD Annotated Mild C[C@@H]1CCOC(=O)/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H](Br)[C@](C)(O)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000144018908 KD Annotated Reactive CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]([C@@H](C)O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000144019919 KD Annotated Anodyne C[C@@H]1CCO[C@@H]([C@@H](C)O)/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000144020585 KD Annotated Anodyne C[C@@H]1CCO[C@@H]([C@@H](C)O)/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5C[C@]5(C)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000144021018 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5C[C@]5(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000144021221 KD Annotated Anodyne CN1CCOc2cc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)ccc21 ZINC000144022070 KD Annotated Anodyne CN1CCOc2cc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)ccc21 ZINC000144022285 KD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)c(Cl)c3)cc2s1 ZINC000144022818 KD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)c(Cl)c3)cc2s1 ZINC000144022978 KD Annotated Anodyne CO[C@@H]1[C@@H](F)CN(C(=O)Cn2nc(C(N)=O)c3cnccc32)[C@@H]1C(=O)N[C@H](C)c1cccc(Cl)c1F ZINC000144032209 KD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CC(F)C4)cc3)cc2s1 ZINC000144043177 KD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CC(F)C4)cc3)cc2s1 ZINC000144043368 KD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cnn(-c4ccc(F)cc4)c3)cc2s1 ZINC000144043585 KD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cnn(-c4ccc(F)cc4)c3)cc2s1 ZINC000144043778 KD Annotated Anodyne COCCn1cc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c(C(F)(F)F)n1 ZINC000144047850 KD Annotated Anodyne COCCn1cc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c(C(F)(F)F)n1 ZINC000144048055 KD Annotated Anodyne COCCN(C)C(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CC4CC4)sc3c2)cc1 ZINC000144048255 KD Annotated Anodyne COCCN(C)C(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CC4CC4)sc3c2)cc1 ZINC000144048438 KD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cnn(CCC(F)(F)F)c3)cc2s1 ZINC000144060608 KD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cnn(CCC(F)(F)F)c3)cc2s1 ZINC000144060799 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](NC(=O)c1cccnc1)c1nc2ccc(-c3ccc(F)nc3)cc2s1 ZINC000144142455 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](NC(=O)c1cccnc1)c1nc2ccc(-c3ccc(F)nc3)cc2s1 ZINC000144142667 KD Annotated Anodyne Cc1nnc(CNC(=O)[C@@H](c2nc3cc(C)c(-c4cnn(CCN5CCOCC5)c4)cc3s2)S(C)(=O)=O)o1 ZINC000144143294 KD Annotated Anodyne Cc1nnc(CNC(=O)[C@H](c2nc3cc(C)c(-c4cnn(CCN5CCOCC5)c4)cc3s2)S(C)(=O)=O)o1 ZINC000144143479 KD Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(F)nc3)cc2s1 ZINC000144199306 KD Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(F)nc3)cc2s1 ZINC000144199480 KD Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(F)nc3)ccc2s1 ZINC000144218775 KD Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(F)nc3)ccc2s1 ZINC000144218938 KD Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CC[C@H](OC)C4)cc3)cc2s1 ZINC000144241800 KD Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CC[C@H](OC)C4)cc3)cc2s1 ZINC000144242022 KD Annotated Anodyne CC(C)S(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000144257846 KD Annotated Anodyne CC(C)S(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000144258050 KD Annotated Anodyne CCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccnc(F)c3)cc2s1 ZINC000144279842 KD Annotated Anodyne CCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccnc(F)c3)cc2s1 ZINC000144280065 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](NC(=O)c1cccnc1)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000144281345 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](NC(=O)c1cccnc1)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000144281564 KD Annotated Anodyne C[C@@H]1O[C@@H](Oc2ccc([C@@H]3CC(=O)NCCCN(C(=O)/C=C\c4ccccc4)CCCCN3)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000144286482 KD Annotated Anodyne C[C@@H]1O[C@@H](Oc2ccc([C@@H]3CC(=O)NCCCN(C(=O)/C=C/c4ccccc4)CCCCN3)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000144286628 KD Annotated Anodyne Cn1cc(-c2cc3sc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccccc4)nc3cc2F)cn1 ZINC000144288872 KD Annotated Anodyne Cn1cc(-c2cc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccccc4)nc3cc2F)cn1 ZINC000144289061 KD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3)ccc2s1 ZINC000144321744 KD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3)ccc2s1 ZINC000144321943 KD Annotated Anodyne C=CCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(CN4CCOCC4)cc3)cc2s1 ZINC000144398319 KD Annotated Anodyne C=CCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(CN4CCOCC4)cc3)cc2s1 ZINC000144398517 KD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(-c4nnc(N)s4)cc3)cc2s1 ZINC000144428700 KD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(-c4nnc(N)s4)cc3)cc2s1 ZINC000144428893 KD Annotated Anodyne COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)CC2CCOCC2)C(C)C)ccc1OC ZINC000144459680 KD Annotated Anodyne CC1(O)CCN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)cc2)CC1 ZINC000144472906 KD Annotated Anodyne CC1(O)CCN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)cc2)CC1 ZINC000144473118 KD Annotated Anodyne CC(C)C[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1C[C@@H](OS(C)(=O)=O)[C@H]2OCC(=O)[C@H]21 ZINC000144502854 KD Annotated Mild in-vivo Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCCCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000144527524 KD Annotated Anodyne Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000144530321 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(CCO)cc3)cc2s1)S(=O)(=O)CC1CC1 ZINC000144575699 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(CCO)cc3)cc2s1)S(=O)(=O)CC1CC1 ZINC000144575889 KD Annotated Anodyne CC1=C[C@@H]([C@@H](O)[C@@H](C)[C@H]2C[C@H](O)[C@@]3(C)C2=CC[C@]2(O)C[C@]45OC(=O)C[C@H]4O[C@@](C)(CO)[C@@H]5CC[C@H]23)OC1=O ZINC000144609774 KD Annotated Anodyne CC1=C[C@H]([C@@H](O)[C@@H](C)[C@H]2C[C@H](O)[C@@]3(C)C2=CC[C@]2(O)C[C@]45OC(=O)C[C@H]4O[C@@](C)(CO)[C@@H]5CC[C@H]23)OC1=O ZINC000144609969 KD Annotated Anodyne Cc1cc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2cc1-c1ccc(C(=O)O)cc1 ZINC000144671894 KD Annotated Anodyne Cc1cc2nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2cc1-c1ccc(C(=O)O)cc1 ZINC000144672094 KD Annotated Anodyne COC(=O)/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC1 ZINC000144713757 KD Annotated Anodyne Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(CC(=O)N4CCNC(=O)C4)cc3Cl)cc1)CCO2 ZINC000144831642 KD Annotated Anodyne CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@@H](C)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000144852344 KD Annotated Mild NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cncnc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000144883463 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cncnc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000144883660 KD Annotated Anodyne O=C(NCC#Cc1ccc2ncnc(NC[C@@H](O)CO)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O ZINC000144982072 KD Annotated Mild COC(=O)N1c2c(ccc3c2OCO3)[C@]23CCN4CC=C[C@@](C(=O)OC)(CC[C@@H]2[C@@]1(O)C(=O)OC)[C@@H]43 ZINC000014589229 KD Annotated Anodyne COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@H]2COS(=O)(=O)O)cc(OC)c1O ZINC000014616594 KD Annotated Anodyne in-man COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2COS(=O)(=O)O)cc(OC)c1O ZINC000014616595 KD Annotated Anodyne in-man COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@@H]2COS(=O)(=O)O)cc(OC)c1O ZINC000014616596 KD Annotated Anodyne in-man Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 ZINC000014634419 KD Annotated Anodyne COc1c(Cl)cc2c(c1OC)N(C)[C@@H]1N3C(=O)[C@@](C)(SC)N(C)C(=O)[C@@]3(SC)[C@@H](O)[C@]21O ZINC000014714495 KD Annotated Anodyne O=C(O)c1cc(O)c(O)c(O)c1Oc1cc(C(=O)O)c(-c2c(C(=O)O)cc(O)c(O)c2O)c(O)c1O ZINC000014827343 KD Annotated Clean Nc1nc(N)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4S(=O)(=O)O)c(O)c23)n1 ZINC000014880776 KD Annotated Clean in-vivo CC(=O)N[C@H](Cc1ccc(OCC(=O)O)c(P(=O)(O)O)c1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000014880986 KD Annotated Anodyne in-vivo CC(=O)N[C@@H](Cc1ccc(OCC(=O)O)c(P(=O)(O)O)c1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000014880990 KD Annotated Anodyne in-vitro O=C1N(CCN2CCOCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCN1CCOCC1 ZINC000014908050 KD Annotated Anodyne CNC(=O)[C@@H](NC(=O)[C@H](Sc1cccs1)[C@H](O)[C@@H](O)[C@@H](Sc1cccs1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C ZINC000014943117 KD Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOC2)NCc2ccc(cc2)OCCOCCNC1=O ZINC000014943213 KD Annotated Anodyne CC(C)[C@H]1NC(=O)[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOC2)NCc2ccc(cc2)OCCOCCNC1=O ZINC000014943214 KD Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOC2)NCc2ccc(cc2)OCCOCCNC1=O ZINC000014943215 KD Annotated Anodyne CC(C)[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOC2)NCc2ccc(cc2)OCCOCCNC1=O ZINC000014943216 KD Annotated Anodyne O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)NCCN4CCOCC4)s3)n[nH]c1-2)NN1CCOCC1 ZINC000014945262 KD Annotated Anodyne CC(=O)OCCN1C(=O)c2c(-c3ccc(C(=O)N(C)C)cc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O ZINC000014947191 KD Annotated Anodyne COc1ccc(N2C(CN3CCOCC3)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)cc1OC ZINC000014948026 KD Annotated Anodyne NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1ccc(N3CCOCC3)cc1)C(CN1CCOCC1)=C2 ZINC000014948029 KD Annotated Anodyne CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC1(C(=O)C(N)=O)CC1)C2(C)C)C1CCCCC1 ZINC000014949544 KD Annotated Anodyne CC(C)N(CCNS(C)(=O)=O)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950028 KD Annotated Anodyne C[C@@H](C(=O)N(CCNS(C)(=O)=O)CC1CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950031 KD Annotated Anodyne CC(C)N(CCCNS(C)(=O)=O)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950057 KD Annotated Anodyne CC(C)N(CCO)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950064 KD Annotated Anodyne CC(C)N(CCN)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950067 KD Annotated Anodyne CC(C)N(CCN1CCOCC1)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950080 KD Annotated Anodyne COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4)c(=O)c32)cc1 ZINC000014950489 KD Annotated Anodyne Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC(=O)NC(C)(C)C)c1 ZINC000014952290 KD Annotated Mild CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CS[C@@H]2CCCN[C@@H]2C(=O)N[C@@H](C)C(=O)N1 ZINC000014960573 KD Annotated Anodyne CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CS[C@H]2CCCN[C@H]2C(=O)N[C@@H](C)C(=O)N1 ZINC000014960577 KD Annotated Anodyne C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cnc(-c3ccc(Cl)s3)s2)C1=O ZINC000014965199 KD Annotated Anodyne C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ncc(-c3ccc(Cl)s3)s2)C1=O ZINC000014965204 KD Annotated Anodyne CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C ZINC000014977634 KD Annotated Anodyne Cc1nn(C)c(C)c1S(=O)(=O)N(C)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O ZINC000014979545 KD Annotated Anodyne Cc1nn(C)c(C)c1S(=O)(=O)N(C)[C@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O ZINC000014979548 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)NCc5cccs5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145148437 KD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(OCCN4CCOCC4)cc3)cc2s1 ZINC000145463871 KD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(OCCN4CCOCC4)cc3)cc2s1 ZINC000145464107 KD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cnn(Cc4ccccc4)c3)cc2s1 ZINC000145468164 KD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cnn(Cc4ccccc4)c3)cc2s1 ZINC000145468373 KD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3c[nH]nc3C(F)(F)F)cc2s1 ZINC000145469333 KD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3c[nH]nc3C(F)(F)F)cc2s1 ZINC000145469546 KD Annotated Anodyne CC(C)CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cnn(CCN4CCOCC4)c3)cc2s1 ZINC000145475149 KD Annotated Anodyne CC(C)CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cnn(CCN4CCOCC4)c3)cc2s1 ZINC000145475307 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cncnc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000145479234 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cncnc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000145479410 KD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc2s1 ZINC000145485107 KD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc2s1 ZINC000145485296 KD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCC(O)CC4)cc3)cc2s1 ZINC000145486360 KD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCC(O)CC4)cc3)cc2s1 ZINC000145486562 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(C(=O)N3CC(F)(F)C3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000145488161 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(C(=O)N3CC(F)(F)C3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000145488359 KD Annotated Anodyne CN(C)C(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1F ZINC000145490193 KD Annotated Anodyne CN(C)C(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1F ZINC000145490404 KD Annotated Anodyne Cc1nnc(-c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)cc2)o1 ZINC000145495984 KD Annotated Anodyne Cc1nnc(-c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)cc2)o1 ZINC000145496199 KD Annotated Anodyne NC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)cc1 ZINC000145496407 KD Annotated Anodyne NC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)cc1 ZINC000145496613 KD Annotated Anodyne COCCN(C)C(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1F ZINC000145500610 KD Annotated Anodyne COCCN(C)C(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1F ZINC000145500835 KD Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)C(C)C)sc3c2)cc1 ZINC000145505904 KD Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)C(C)C)sc3c2)cc1 ZINC000145506111 KD Annotated Anodyne CC(C)S(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(C(=O)N(C)C)c3)cc2s1 ZINC000145507553 KD Annotated Anodyne CC(C)S(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(C(=O)N(C)C)c3)cc2s1 ZINC000145507768 KD Annotated Anodyne CC(C)S(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(F)nc3)ccc2s1 ZINC000145520871 KD Annotated Anodyne CC(C)S(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(F)nc3)ccc2s1 ZINC000145521068 KD Annotated Anodyne NC(=O)c1cccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1 ZINC000145522493 KD Annotated Anodyne NC(=O)c1cccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)c1 ZINC000145522700 KD Annotated Anodyne COCCOc1ccc(-c2ccc3sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1 ZINC000145527953 KD Annotated Anodyne COCCOc1ccc(-c2ccc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1 ZINC000145528113 KD Annotated Anodyne CC(C)(C)OC(=O)N1CC=C(c2ccc3sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)CC1 ZINC000145529533 KD Annotated Anodyne CC(C)(C)OC(=O)N1CC=C(c2ccc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)CC1 ZINC000145529759 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@H]5c5ccccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145621161 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5C5CC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145636477 KD Annotated Anodyne CC[C@@H]1CN(c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)C(=O)O1 ZINC000145640838 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5CC(C)(C)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145684080 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5c5ccccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145714334 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5CN=[N+]=[N-])noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145717008 KD Annotated Clean C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@H]5c5ncccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145741765 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@@H](C)OC5=O)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145745163 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@H](CN=[N+]=[N-])OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145745792 KD Annotated Clean C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5c5ccncc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145746949 KD Annotated Anodyne CCOC[C@H]1COC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000145751809 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@H]5c5ccncc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145752677 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)O[C@H](C)[C@@H]5CF)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145760941 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5CC#N)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145763955 KD Annotated Mild CC[C@@H]1COC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000145764639 KD Annotated Anodyne CSC[C@H]1COC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000145783832 KD Annotated Anodyne COC[C@H]1[C@@H](C)OC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000145786095 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@H](c6ccccn6)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145787700 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@@H](c6ccccn6)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145787916 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)O[C@@H](C)[C@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145790366 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)O[C@H](C)[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145790801 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@H]5CN=[N+]=[N-])noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145792335 KD Annotated Clean C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@@H](CF)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145793204 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5C(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145798154 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@@H](CF)OC5=O)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145805654 KD Annotated Anodyne CC[C@H]1COC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000145823370 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5CCCF)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145841616 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5CF)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145843670 KD Annotated Anodyne C=CC[C@H]1COC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000145847862 KD Annotated Mild C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@H]5CF)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145850627 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145859941 KD Annotated Anodyne CC[C@H]1CN(c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)C(=O)O1 ZINC000145867408 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@H](CF)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145873423 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@@H](C)/C=C/[C@@]2(O)[C@@H](C)CC(=O)CC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000145878462 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5c5ncccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145893580 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5c5cnccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145907945 KD Annotated Anodyne COC(=O)[C@@H](O)[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000146018172 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H](O)[C@H](C)[C@@H]2[C@@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(/C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C ZINC000146022966 KD Annotated Anodyne CC(=O)OC/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)C[C@H]1OC(C)=O ZINC000146057067 KD Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(NC(=O)OC)cc3)cc2s1 ZINC000146065571 KD Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(NC(=O)OC)cc3)cc2s1 ZINC000146065775 KD Annotated Anodyne COC(=O)Nc1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146067880 KD Annotated Anodyne COC(=O)Nc1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146068103 KD Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CC4CC4)sc3c2)cc1 ZINC000146068897 KD Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CC4CC4)sc3c2)cc1 ZINC000146069097 KD Annotated Anodyne COCCn1cc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CC4CC4)sc3c2)cn1 ZINC000146069344 KD Annotated Anodyne COCCn1cc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CC4CC4)sc3c2)cn1 ZINC000146069549 KD Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3)cc2s1 ZINC000146069750 KD Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3)cc2s1 ZINC000146069923 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)NCCO)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000146070983 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)NCCO)cc3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000146071158 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(Br)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000146073577 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(Br)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000146073779 KD Annotated Anodyne COCCOC(=O)Nc1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146076299 KD Annotated Anodyne COCCOC(=O)Nc1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146076476 KD Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1 ZINC000146079777 KD Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000146079902 KD Annotated Clean CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NCC(F)(F)F)cc3)cc2s1 ZINC000146079969 KD Annotated Anodyne O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)O[C@H](CO)[C@H]1O ZINC000146080102 KD Annotated Clean O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)O[C@H](CO)[C@H]1O ZINC000146080550 KD Annotated Clean CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NC4CC4)cc3)cc2s1 ZINC000146080984 KD Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NC4CC4)cc3)cc2s1 ZINC000146081172 KD Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2c(F)cc(-c3ccccc3)cc2s1 ZINC000146081408 KD Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2c(F)cc(-c3ccccc3)cc2s1 ZINC000146081590 KD Annotated Anodyne COc1ccc(CC(=O)/N=C(\N)N[C@H](CC(C)C)C(=O)NCc2ccc(-c3nnn[nH]3)c(F)c2)cc1OC ZINC000146240331 KD Annotated Mild C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5CCCO)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000146297845 KD Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)C=CC(=O)[C@@](C)([C@@H]23)[C@@H]2[C@@H](O)O[C@@]3([C@@H](O)C[C@@H](C4=C[C@@H](O)OC4=O)[C@]3(C)C=O)[C@]12C ZINC000146367960 KD Annotated Mild CCN(CC)[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 ZINC000146373865 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@@H]3O[C@H]1C[C@H](N2CCCCC2)[C@H](O)[C@H](C)O1 ZINC000146374069 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](O)CO)C[C@@H]3O[C@H]1C[C@H](N2CCCCC2)[C@H](O)[C@H](C)O1 ZINC000146374276 KD Annotated Clean C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H](O[C@@H]3O[C@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@H]21 ZINC000146818433 KD Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H](O[C@@H]3O[C@H](CO)[C@@H](OC(=O)Cc4ccc(O)cc4)[C@H](O)[C@H]3O)C(=C)[C@H]21 ZINC000146818645 KD Annotated Mild CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(/CO)CC[C@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C ZINC000147046273 KD Annotated Anodyne CS[C@@H]1C(=O)N(C)[C@](Cc2ccc(OC/C=C(\C)C(=O)NCCC(=O)O)cc2)(SC)C(=O)N1C ZINC000147344474 KD Annotated Anodyne C[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@@]5(O)OC(C)(C)[C@@H]6CC[C@H]3C(=O)[C@@]3(O[C@@H]5[C@H](C)C(=O)O[C@@H]5[C@@H]1[C@@H]23)O4 ZINC000147525861 KD Annotated Anodyne CC(=O)N1CCN(Cc2ccc(N3CCC(Oc4nc(-c5ccncn5)cc(=O)n4C)CC3)cc2)CC1 ZINC000147539508 KD Annotated Clean COC[C@@H]1CN(c2noc3c(Cl)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)C(=O)O1 ZINC000147990432 KD Annotated Anodyne COC[C@H]1CN(c2noc3c(Cl)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)C(=O)O1 ZINC000147990672 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5C5CCOCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000147990912 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@H]5C5CCOCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000147991150 KD Annotated Anodyne CO[C@@H](C)[C@@H]1COC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000147993214 KD Annotated Anodyne COC[C@@H]1[C@@H](C)OC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000148006548 KD Annotated Anodyne CC(=O)[C@]12c3c(cc(O)c(O)c3C(=O)O)OC[C@]13Cc1c(oc4cc(O)c(O)c(C(=O)O)c4c1=O)[C@H]2C(C)=C(O)C3=O ZINC000148526554 KD Annotated Mild Cc1ncnc(-c2ccc(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2)c1C#Cc1ccc(N)nc1 ZINC000148759098 KD Annotated Mild Cc1ncnc(-c2ccc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2)c1C#Cc1ccc(N)nc1 ZINC000148759284 KD Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148899960 KD Annotated Mild CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1 ZINC000149193758 KD Annotated Anodyne C[C@@H]1C[C@@H]([C@H](O)[C@H](C)[C@H]2C[C@H](O)[C@]3(O)[C@@H]4CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@@]4(O)CC[C@]23C)OC1=O ZINC000149689655 KD Annotated Anodyne COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NCC(F)(F)F)c1=O ZINC000149989367 KD Annotated Anodyne O=P(O)(O)N1CCN=C1N/N=C/c1c2ccccc2c(/C=N/NC2=NCCN2P(=O)(O)O)c2ccccc12 ZINC000001536108 KD Annotated Mild CCCCS(=O)(=O)N[C@H](CC#Cc1ccc2c(c1)c(=O)n(CCC1CCNCC1)c(=O)n2C)C(=O)O ZINC000001540139 KD Annotated Mild O=C(C[n+]1ccccc1)N/N=C(/C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)c1c(O)c2ccc(O)cc2oc1=O ZINC000001631956 KD Annotated Reactive Cn1c(=O)n(C[C@H](Br)CBr)c(=O)n(C[C@H](Br)CBr)c1=O ZINC000001658045 KD Annotated Reactive Cn1c(=O)n(C[C@H](Br)CBr)c(=O)n(C[C@@H](Br)CBr)c1=O ZINC000001658046 KD Annotated Reactive Cn1c(=O)n(C[C@@H](Br)CBr)c(=O)n(C[C@@H](Br)CBr)c1=O ZINC000001658048 KD Annotated Reactive CO[C@@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O ZINC000150064148 KD Annotated Mild CO[C@@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O ZINC000150064346 KD Annotated Mild CO[C@@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O ZINC000150064571 KD Annotated Mild CO[C@@H]1/C=C/C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O ZINC000150064803 KD Annotated Mild CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O ZINC000150065017 KD Annotated Mild CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O ZINC000150065208 KD Annotated Mild CO[C@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O ZINC000150065421 KD Annotated Mild CO[C@H]1/C=C/C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O ZINC000150065658 KD Annotated Mild COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)CCCS(C)(=O)=O)cc(C(=O)NCCO)c1 ZINC000150234235 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@@H](O)CO)C[C@H]3O[C@@H]1C[C@@H](/N=C(\O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000150338908 KD Annotated Mild in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](O)CO)C[C@H]3O[C@@H]1C[C@@H](/N=C(\O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000150338912 KD Annotated Mild in-man CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)NC(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O ZINC000150339733 KD Annotated Anodyne in-vitro CNCCNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(CO[C@H]2CCC[C@H]4NCCC[C@H]24)C(C(=O)O)=C3C1 ZINC000150342078 KD 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]2CC[C@@H](CCCO)[C@H](NC)C2)C(C(=O)O)=C3C1 ZINC000150342093 KD Annotated Anodyne in-vitro biogenic CCNc1cc(O[C@@H]2O[C@@]3(CCc4c(OC)c(O)c(OCCc5cccc(CC)c5)c(O)c4C(=O)O[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(OCNC(=N)NCCCCO)cc1C(=O)O ZINC000150342385 KD Annotated Anodyne in-vitro biogenic CNC(=N)NCOc1cc(C(=O)O)c2c(c1O[C@@H]1O[C@H]([C@@H](O)OC(=O)c3cc(OC)c(O)c(OCCc4ccccc4)c3O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@H]([C@H](O)C(C)C)[C@H](C)N2 ZINC000150342389 KD Annotated Anodyne in-vitro biogenic CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](c2ccccc2)NC(=O)[C@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccc(NC)cc2)N(C)C(=O)[C@H]2CCCN2C1=O ZINC000150342698 KD Annotated Anodyne in-vitro CC[C@@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](c2ccccc2)NC(=O)[C@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccc(NC)cc2)N(C)C(=O)[C@H]2CCCN2C1=O ZINC000150342704 KD Annotated Anodyne in-vitro CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](c2ccccc2)NC(=O)[C@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccc(NC)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O ZINC000150342708 KD Annotated Anodyne in-vitro CC[C@@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](c2ccccc2)NC(=O)[C@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccc(NC)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O ZINC000150342712 KD Annotated Anodyne in-vitro CN[C@H](O)[C@]1(OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)C[C@](O)(C(=O)O)[C@H](Cc2ccccc2)[C@H]1OC(=O)/C=C(\O)c1ccc(O)c(O)c1 ZINC000150343235 KD Annotated Clean in-vitro biogenic CCc1cccc(C[C@H]2[C@@H](OC(=O)/C=C(\O)c3ccc(O)c(O)c3)[C@](OC(=O)/C=C/c3ccc(O)c(O)c3)([C@@H](O)NC)[C@H](O)C[C@]2(O)C(=O)O)c1 ZINC000150343243 KD Annotated Clean in-vitro biogenic O=C(/C=C(\O)c1ccc(O)c(O)c1)O[C@@H]1[C@@H](Cc2ccccc2)[C@@](O)(C(=O)O)C[C@@H](O)[C@]1(O)OC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000150343263 KD Annotated Clean in-vitro biogenic O=C(/C=C(\O)c1ccc(O)c(O)c1)O[C@@H]1[C@H](Cc2ccccc2)[C@@](O)(C(=O)O)C[C@@H](O)[C@]1(CO)OC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000150343269 KD Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3cc4c(nccc14)NC[C@H](O)C1(/C=C4\C=C[C@@]5(O3)O[C@]4(CO)[C@@H](O)[C@H](O)[C@H]5O)CCCC1)C2=O ZINC000150343443 KD Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3cc4c(nccc14)NC[C@@H](O)C1(/C=C/[C@]4(CO)O[C@@H](O3)[C@H](O)[C@@H](O)[C@@H]4O)CCCCC1)C2=O ZINC000150343454 KD Annotated Clean in-vitro biogenic CCc1c(OC)cc(O[C@@H]2O[C@H](CO)[C@](O)(C[C@H](CN3C(=O)C=CC3=O)c3ccnc(N)c3)[C@H](O)[C@H]2O)c2c1C(=O)c1cc3c(c(O)c1C2=O)[C@H](NC(=N)NC)CC[C@H]3Cc1ccc(N)nc1 ZINC000150343470 KD Annotated Clean in-vitro biogenic CCc1c(OC)cc(O[C@@H]2O[C@H](CO)[C@](O)(C[C@H](CN3C(=O)C=CC3=O)c3ccnc(N)c3)[C@H](O)[C@H]2O)c2c1C(=O)c1cc(CCc3ccccc3)c(CNC(=N)NC)c(O)c1C2=O ZINC000150343526 KD Annotated Clean in-vitro biogenic CC(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 ZINC000150344404 KD Annotated Mild in-vitro biogenic CC(C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@]1(O)C=O)CC1=C[CH+]N=C1 ZINC000150344414 KD Annotated Mild in-vitro biogenic CC(C)[C@H](CN[C@H](O)[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 ZINC000150344428 KD Annotated Mild in-vitro biogenic CNCC[C@H](C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 ZINC000150344466 KD Annotated Mild in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1CO)C(=O)C[C@@H](CO)SS[C@H](Cc1ccccc1CO)[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 ZINC000150344969 KD Annotated Reactive in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC4(CCCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5cc(CO)ccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345296 KD Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H]3CCOC4(CCCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5cc(CO)ccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345297 KD Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC4(CCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5ccccc5C3=O)[C@](O)(CCO)[C@H](O)[C@H]4O)C2=N1 ZINC000150345301 KD Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC4(CCCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5ccccc5C3=O)[C@](O)(CCO)[C@H](O)[C@H]4O)C2=N1 ZINC000150345302 KD Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5ccccc5C3=O)[C@@H](OCCc3ccnc(N)c3)[C@H](O)[C@H]4O)C2=N1 ZINC000150345305 KD Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3CCOC[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5ccccc5C3=O)[C@@H](OCCc3ccnc(N)c3)[C@H](O)[C@H]4O)C2=N1 ZINC000150345308 KD Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC4(CCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345316 KD Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H]3CCOC4(CCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345318 KD Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC4(CCCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345320 KD Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC[C@@H]4O[C@H](Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)[C@@H](OCCc3ccnc(N)c3)[C@H](O)[C@H]4O)C2=N1 ZINC000150345327 KD Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3CCOC[C@@H]4O[C@H](Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)[C@@H](OCCc3ccnc(N)c3)[C@H](O)[C@H]4O)C2=N1 ZINC000150345329 KD Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC4(CCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345332 KD Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC4(CCCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345335 KD Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC[C@@H]4O[C@H](Oc5c3cc3c(c5O)C(=O)c5ccccc5C3=O)[C@@H](OCCc3ccnc(N)c3)[C@H](O)[C@H]4O)C2=N1 ZINC000150345340 KD Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H]3CCOC[C@@H]4O[C@H](Oc5c3cc3c(c5O)C(=O)c5ccccc5C3=O)[C@@H](OCCc3ccnc(N)c3)[C@H](O)[C@H]4O)C2=N1 ZINC000150345343 KD Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3/C=C/OC4(CCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5O)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345349 KD Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3CCOC4(CCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5O)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345351 KD Annotated Clean 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]4OC[C@H]4CCNC(N)=N4)c(Cc4cccc(CO)c4C=O)c(O)c(c1C3=O)C2=O ZINC000150345384 KD Annotated Mild 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]4OCCN=C(N)N)c(Cc4cccc(CO)c4C=O)c(O)c(c1C3=O)C2=O ZINC000150345398 KD Annotated Mild 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(Cc4cccc(CO)c4C=O)c(O)c(c1C3=O)C2=O ZINC000150345411 KD Annotated Mild 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(Cc4cccc(C(N)N)c4C=O)c(O)c(c1C3=O)C2=O ZINC000150345419 KD Annotated Mild in-vitro biogenic CC(=O)Oc1cc(CO)c2c3c1/C=C/c1cccc(c1)C[C@@H](O)CC[C@@H](N)C#CCc1c(O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]4OCCN=C(N)N)c(Cc4cccc(CO)c4C=O)c(O)c(c1C3=O)C2=O ZINC000150345424 KD Annotated Mild in-vitro biogenic CC(=O)Oc1cc(CO)c2c3c1/C=C/c1cccc(c1)C[C@@H](O)CC[C@@H](N)C#CCc1c(O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]4OCCN=C(N)N)c(Cc4cccc(C(N)N)c4C=O)c(O)c(c1C3=O)C2=O ZINC000150345425 KD Annotated Mild in-vitro biogenic CC(=O)Oc1cc(CO)c2c3c1/C=C/c1cccc(c1)C[C@H](O)CC[C@@H](N)C#CCc1c(O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]4O)c(Cc4cccc(C(N)N)c4C=O)c(O)c(c1C3=O)C2=O ZINC000150345431 KD 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]3OCCN=C(N)N)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O ZINC000150345436 KD 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(C(N)N)c3C=O)c(O)c1C2=O ZINC000150345440 KD Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(C[C@H](O)CCCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O ZINC000150345441 KD 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@@H](O)[C@H]3OCCN=C(N)N)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O ZINC000150345443 KD Annotated Mild 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]3OCCN=C(N)N)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O ZINC000150345444 KD 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@@H](O)[C@H]3OCCN=C(N)N)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O ZINC000150345445 KD Annotated Mild in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(CCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OCCN=C(N)N)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O ZINC000150345460 KD Annotated Mild in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(CCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OCCN=C(N)N)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O ZINC000150345465 KD Annotated Mild in-vitro biogenic CNC[C@@H]1C=C[C@@H]([C@@H]2CNC(=O)C2)C[C@]12Oc1c(cc3c(=O)cc(C)oc3c1[N+]1=CC3=CC=NC3=C1)C[C@H]2OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000150345567 KD Annotated Reactive in-vitro biogenic CNCC[C@]1(CC[C@@H]2CNC(=O)C2)Oc2c(cc3c(=O)cc(C)oc3c2[N+]2=CC3=CC=NC3=C2)C[C@H]1OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000150345585 KD Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3/C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@@H](CCCO)C(CO)=C[C@@H]2CN(CCCOC)CC[C@H]21)C5)=N[CH+]C=4 ZINC000150345938 KD Annotated Reactive in-vitro biogenic CCOC(=O)C1=C(C=O)/C2=C3\C[C@H](CO)C(=O)[C@H](C3)c3cc4c(cc3CC[C@@H](CO)COc3c5c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@@H](CCCO)C(CO)=C[C@@H]2CN(CCCOC)CC[C@H]21)C5)=N[CH+]C=4 ZINC000150345940 KD 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(CO)=C[C@@H]2CN(CCCOC)CC[C@@H]21)C5)=N[CH+]C=4 ZINC000150345971 KD 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(CO)=C[C@@H]2CN(CCCOC)CC[C@@H]21)C5)=N[CH+]C=4 ZINC000150345974 KD 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)C1CCNCC1)C5)=N[CH+]C=4 ZINC000150346056 KD 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)CCCCO)C5)=N[CH+]C=4 ZINC000150346073 KD 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)(C)O)C5)=N[CH+]C=4 ZINC000150346076 KD 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)CCCO)C5)=N[CH+]C=4 ZINC000150346083 KD 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(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCNCC1)C3 ZINC000150346103 KD 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)CCCCO)C3 ZINC000150346122 KD 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)(C)O)C3 ZINC000150346127 KD 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)C1CCNCC1)C3 ZINC000150346130 KD 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)CCCO)C3 ZINC000150346136 KD 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)CCCCO)C3 ZINC000150346153 KD 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)CCCCO)C3 ZINC000150346154 KD 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(OCCCO)c3c(c(CO)c2O1)O[C@H](C(C)(C)O)C3 ZINC000150346206 KD Annotated Mild in-vitro biogenic CCOC(=O)C1=C(C=O)/C(=C\C[n+]2cc[nH]c2[N+]2=CN=C3C(=O)N=C(N)N=C32)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCCCC1)C3 ZINC000150346248 KD Annotated Reactive in-vitro biogenic CCCCCC[C@](C)(O)[C@@H]1Cc2c(c(CO)c3c(c2OC)/C(=C/C[n+]2cc[nH]c2[N+]2=CN=C4C(=O)N=C(N)N=C42)C(C=O)=C(C(=O)OCC)O3)O1 ZINC000150346293 KD Annotated Reactive in-vitro biogenic CCOC(=O)C1=C/C(=C\C[n+]2cc[nH]c2[N+]2=CN=C3C(=O)N=C(N)N=C32)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)C1CCCC1)C3 ZINC000150346305 KD Annotated Anodyne in-vitro biogenic CCOC(=O)C1=C/C(=C\C[n+]2cc[nH]c2[N+]2=CN=C3C(=O)N=C(N)N=C32)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCCCC1)C3 ZINC000150346311 KD Annotated Anodyne in-vitro biogenic C/C(=C\C(=O)OCCCCCCCC(=O)NC1=C2SS(=O)(=O)C=C2NC1=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 ZINC000150347142 KD Annotated Reactive in-vitro CC[C@@H](C)[C@@H](/N=C(\O)[C@@H](N)Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@H](C(=O)O)[C@@H](C)O ZINC000150351428 KD Annotated Mild in-man endogenous CC[C@H](C)[C@@H](/N=C(\O)[C@@H](N)Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@H](C(=O)O)[C@@H](C)O ZINC000150351429 KD Annotated Mild in-man endogenous CC[C@@H](C)[C@H](/N=C(\O)[C@@H](N)Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@H](C(=O)O)[C@@H](C)O ZINC000150351431 KD Annotated Mild in-man endogenous CC[C@H](C)[C@H](/N=C(\O)[C@@H](N)Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@H](C(=O)O)[C@@H](C)O ZINC000150351433 KD Annotated Mild in-man endogenous 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(O[C@H](CO)[C@H](O)[C+]5C=CC(N)=N5)cc4)[cH-]c(=O)c3c2O)c1 ZINC000150351493 KD Annotated Mild in-vitro biogenic CCc1cc(O)cc([C@H](O)Oc2c(O[C@@H]3O[C@H](C(=O)O)[C@](O)(CC4=NC=N[CH+]4)[C@@H](O)[C@H]3O)cc3[o+]c(-c4ccc(OC[C@H](O)[C+]5C=CC(N)=N5)cc4)[cH-]c(=O)c3c2O)c1 ZINC000150351495 KD Annotated Mild in-vitro biogenic CCc1cc(O)cc(COc2c(O[C@@H]3O[C@H](C(=O)O)[C@](O)(CC4=NC=N[CH+]4)[C@@H](O)[C@H]3O)cc3[o+]c(-c4ccc(O[C@H](CO)[C@H](O)[C+]5C=CC(N)=N5)cc4)[cH-]c(=O)c3c2O)c1 ZINC000150351502 KD Annotated Mild 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@](O)(CC6=NC=N[CH+]6)[C@@H](O)[C@H]5O)cc4[o+]3)cc2)C=C1 ZINC000150351534 KD Annotated Mild in-vitro biogenic CCc1cc(O)cc(COc2c(O[C@@H]3O[C@H](C(=O)O)[C@](O)(CC4=NC=N[CH+]4)[C@@H](O)[C@H]3O)cc3[o+]c(-c4ccc(OC[C@H](O)[C+]5C=CC(N)=N5)cc4)[cH-]c(=O)c3c2O)c1 ZINC000150351553 KD Annotated Mild in-vitro biogenic NC1=N[C+]([C@@H](O)COc2ccc(-c3[cH-]c(=O)c4c(O)c(OCc5cccc(O)c5)c(O[C@@H]5O[C@H](C(=O)O)[C@]6(O)[C@@H](C7=NC=N[CH+]7)C=C[C@@]5(O)[C@@H]6O)cc4[o+]3)cc2)C=C1 ZINC000150351556 KD Annotated Mild in-vitro biogenic NC1=N[C+]([C@@H](O)COc2ccc(-c3[cH-]c(=O)c4c(O)c(OCc5cccc(O)c5)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(CC6=NC=N[CH+]6)[C@@H](O)[C@H]5O)cc4[o+]3)cc2)C=C1 ZINC000150351568 KD Annotated Mild in-vitro biogenic NC1=N[C+]([C@@H](O)COc2ccc(-c3[cH-]c(=O)c4c(O)c(OC5CCCC5)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(CC6=NC=N[CH+]6)[C@@H](O)[C@H]5O)cc4[o+]3)cc2)C=C1 ZINC000150351641 KD Annotated Mild in-vitro biogenic NC1=N[C+]([C@@H](O)COc2ccc(-c3[cH-]c(=O)c4c(O)c(OC5CCCCC5)c(O[C@@H]5O[C@H](C(=O)O)[C@](O)(CC6=NC=N[CH+]6)[C@@H](O)[C@H]5O)cc4[o+]3)cc2)C=C1 ZINC000150351644 KD Annotated Mild in-vitro biogenic COc1c(O[C@@H]2O[C@H](C(=O)O)[C@]3(O)[C@@H](C4=NC=N[CH+]4)C=C[C@@]2(O)[C@@H]3O)cc2[o+]c(-c3ccc(OCC[C+]4C=CC(N)=N4)cc3)[cH-]c(=O)c2c1O ZINC000150351646 KD Annotated Mild in-vitro biogenic COc1c(O[C@@H]2O[C@H](C(=O)O)[C@](O)(CC3=NC=N[CH+]3)[C@@H](O)[C@H]2O)cc2[o+]c(-c3ccc(OCC[C+]4C=CC(N)=N4)cc3)[cH-]c(=O)c2c1O ZINC000150351649 KD Annotated Mild in-vitro biogenic CNCCOc1ccc(-c2[cH-]c(=O)c3c(O)c(OC4(O)CCCCC4)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 ZINC000150351666 KD Annotated Mild in-vitro biogenic NC1=N[C+](CCOc2ccc(-c3[cH-]c(=O)c4c(O)c(OCc5cccc(O)c5)c(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)cc4[o+]3)cc2)C=C1 ZINC000150351676 KD Annotated Mild in-vitro biogenic COc1ccc(-c2[cH-]c(=O)c3c(O)c(O[C@@]4(O)CCC[C@H](CCO)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 ZINC000150351690 KD Annotated Mild in-vitro biogenic NC1=N[C+](CCOc2ccc(-c3[cH-]c(=O)c4c(O)c(OC5(O)CCCCC5)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 ZINC000150351719 KD 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)(CC5=NC=N[CH+]5)[C@@H](O)[C@H]4O)cc3[o+]2)cc1 ZINC000150351721 KD Annotated Mild in-vitro biogenic NC1=N[C+](CCOc2ccc(-c3[cH-]c(=O)c4c(O)c(OC5CCCC5)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 ZINC000150351737 KD Annotated Mild in-vitro biogenic CCc1cnc([C@@H](c2ccccc2)[c-]2c(-c3ccc(O)cc3)[o+]c3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@](O)(CN=C(N)N)[C@H]4O)c(O)c(O)c3c2=O)[cH-]1 ZINC000150352051 KD Annotated Mild in-vitro biogenic NC(N)=NC[C@@]1(O)[C@@H](O)[C@H](Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5C5(CCCC5)N4)cc(=O)c3c(O)c2O)O[C@H](C(=O)O)[C@H]1O ZINC000150352104 KD Annotated Mild in-vitro biogenic O=C1C[C@@H](c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@@H]3O)cc2)Oc2cc(O)ccc21 ZINC000150352527 KD Annotated Anodyne in-man endogenous O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@@H]3O)cc2)Oc2cc(O)ccc21 ZINC000150352528 KD Annotated Anodyne in-man endogenous O=C1C[C@@H](c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@@H]3O)cc2)Oc2cc(O)ccc21 ZINC000150352529 KD Annotated Anodyne in-man endogenous O=C1C[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@@H]3O)cc2)Oc2cc(O)ccc21 ZINC000150352530 KD Annotated Anodyne in-man endogenous CNC[C@H](N)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1OOc1cc2c(cc1Cc1cccc(O)c1CO)OC[C@@H]1c3cc4c(c(CC(C)C)c3O[C@H]21)O[C@H](CO)O4 ZINC000150353622 KD Annotated Reactive in-vitro biogenic CNC[C@H](N)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](OCCCO)[C@H](O)[C@H]1OOc1cc2c(cc1Cc1cccc(O)c1)OC[C@@H]1c3cc4c(c(CC(C)C)c3O[C@H]21)O[C@@H](CO)O4 ZINC000150353644 KD Annotated Reactive in-vitro biogenic COc1ccc2c3c1OCCC#C[C@@H](c1ccccc1)[C@H]1Oc4cc5c(c(C[N+]6=CC7=CC=NC7=C6CO)c4[C@H](O3)[C@H]21)CC[C@]1(O)[C@H](O5)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]1O ZINC000150354402 KD Annotated Mild in-vitro biogenic COc1ccc2c3c1OCCC#C[C@H](c1ccccc1)[C@H]1Oc4cc5c(c(C[N+]6=CC7=CC=NC7=C6)c4[C@H](O3)[C@H]21)C#CC[C@]1(O)[C@H](O)[C@@H](O)[C@H](O5)O[C@@H]1[C@H](OC(=O)CC(=O)O)C(N)N ZINC000150354446 KD Annotated Mild in-vitro biogenic COc1ccc2c3c1OCCC#C[C@@H](c1ccccc1)[C@H]1Oc4cc5c(c(C[N+]6=CC7=CC=NC7=C6)c4[C@H](O3)[C@H]21)CC[C@]1(O)[C@H](O5)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]1O ZINC000150354476 KD Annotated Mild in-vitro biogenic COc1ccc2c(c1OCCO)O[C@H]1c3c(cc4c(c3C[N+]3=CC5=CC=NC5=C3)C[C@H]3CC[C@]5(O)[C@H](O)[C@@]3(O)[C@H](O4)O[C@@H]5[C@H](OC(=O)CC(=O)O)C(N)N)O[C@H](Cc3ccccc3)[C@@H]21 ZINC000150354484 KD Annotated Anodyne in-vitro biogenic COc1ccc2c3c1OCCC#C[C@H](c1ccccc1)[C@H]1Oc4cc(O[C@@H]5O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]5O)cc(C[N+]5=CC6=CC=NC6=C5)c4[C@H](O3)[C@H]21 ZINC000150354501 KD Annotated Mild in-vitro biogenic COc1ccc2c3c1OCCC#C[C@H](c1ccccc1)[C@H]1Oc4cc(O[C@@H]5O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]5O)cc(C5=c6ccccc6=N[CH+]5)c4[C@H](O3)[C@H]21 ZINC000150354524 KD Annotated Mild in-vitro biogenic COc1ccc2c(c1OCCO)O[C@H]1c3c(cc4c(c3C[N+]3=CC5=CC=NC5=C3)CC[C@@]3(O)[C@@H](O)[C@H](O)[C@]5(C=CN[C@@H](N)[C@@H]5OC(=O)CC(=O)O)O[C@H]3O4)O[C@H](Cc3ccccc3)[C@@H]21 ZINC000150354550 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3C3=c5ccccc5=N[CH+]3)CC[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]3O)O[C@@H](Cc3ccccc3)[C@@H]21 ZINC000150354558 KD Annotated Mild in-vitro biogenic COc1ccc2c(c1OCCO)O[C@H]1c3c(C[N+]4=CC5=CC=NC5=C4)cc(O[C@@H]4O[C@@]5(C=CN[C@H](N)[C@H]5OC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](Cc3ccccc3)[C@@H]21 ZINC000150354570 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(C[N+]4=CC5=CC=NC5=C4)cc(O[C@@H]4O[C@@]5(C=CN[C@H](N)[C@H]5OC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](Cc3ccccc3)[C@@H]21 ZINC000150354596 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3C3=c5ccccc5=N[CH+]3)CC[C@@]3(O)[C@@H](O)[C@H](O)[C@]5(C=CN[C@H](N)[C@H]5OC(=O)CC(=O)O)O[C@H]3O4)O[C@H](Cc3ccccc3)[C@@H]21 ZINC000150354616 KD Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc(O[C@@H]4O[C@@]5(C=CN[C@@H](N)[C@@H]5OC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3C3=c4ccccc4=N[CH+]3)O[C@H](Cc3ccccc3)[C@@H]21 ZINC000150354626 KD Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3C3=c5ccccc5=N[CH+]3)CC[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]3O)OC3(CCCCC3)[C@@H]21 ZINC000150354662 KD Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3-c3ccc(N)nc3)C#CC[C@@]3(O)[C@@H](COC(=O)CC(=O)O)O[C@@H](O4)[C@H](O)[C@H]3O)OC[C@@H]21 ZINC000150354885 KD Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC3(CCC(=O)CC3)[C@@H]21)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@](O)(CC#C4)[C@H](O)[C@H]1O ZINC000150354912 KD Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC3(CCCC3)[C@@H]21)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@](O)(CC#C4)[C@H](O)[C@H]1O ZINC000150354965 KD Annotated Mild in-vitro biogenic O=C1/C=C\c2ccc(O)c(O)c2Oc2ccc(cc2O)[C@H]2c3cc(O)c(O)cc3C=C(C(=O)O[C@@H]3C=C(C(=O)O)O[C@H]([C@H](O)CO)[C@@H]3O1)[C@H]2C(=O)O ZINC000150356743 KD Annotated Clean in-vitro biogenic CC(=O)OC[C@]1(O)[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000150357967 KD Annotated Anodyne in-vitro biogenic C[C@@H]1N[C@H](C[C@H](O)[C@H]2CCCCCC[C@@](O)(CC(=O)O)CN[C@]3(C)C[C@@H](N)N[C@@H](Cc4cccc(c4)C2)C3)[C@@H]([N+]2=CC=N[CH+]2)C[C@H]1O ZINC000150358651 KD Annotated Mild in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C2=O ZINC000150359939 KD Annotated Clean in-man Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C2=O ZINC000150359943 KD Annotated Clean in-man COC(=O)[C@H]1C(=O)c2c([nH]c(Cc3[nH]c(C=O)c(C)c3CCO)c2C)[C@@H]1c1[nH]c(C[C@@H]2NC(=O)C([C@@H](O)CO)=C2C)c(C)c1CCC(=O)O ZINC000150365541 KD Annotated Anodyne in-man COC(=O)[C@@H]1C(=O)c2c([nH]c(Cc3[nH]c(C=O)c(C)c3CCO)c2C)[C@@H]1c1[nH]c(C[C@@H]2NC(=O)C([C@@H](O)CO)=C2C)c(C)c1CCC(=O)O ZINC000150365544 KD Annotated Anodyne in-man COC(=O)[C@@H]1C(=O)c2c([nH]c(Cc3[nH]c(C=O)c(C)c3CCO)c2C)[C@H]1c1[nH]c(C[C@@H]2NC(=O)C([C@@H](O)CO)=C2C)c(C)c1CCC(=O)O ZINC000150365547 KD Annotated Anodyne in-man CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC(F)(F)F)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC(F)(F)F)SC1(C)C ZINC000150522260 KD Annotated Anodyne CC(C)(C)OC(=O)CNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCC(=O)OC(C)(C)C)SC2(C)C)C(C)(C)S1 ZINC000150522276 KD Annotated Anodyne CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccn2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccn2)SC1(C)C ZINC000150522279 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)NCCOCCOCCO)cc1)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000150536330 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@H](O)[C@H](C)O1 ZINC000150536738 KD Annotated Clean N=C(N)NCc1cc2c3c(c1)Cc1cc(CNC(=N)N)cc4c1OCCOCCOc1c(cc(CNC(=N)N)cc1Cc1cc(CNC(=N)N)cc(c1OCCOCCO3)C2)C4 ZINC000150538623 KD Annotated Anodyne NCCCCN1CC(=O)N(CCOCc2ccccc2)CC(=O)N(CCCCN)CC(=O)N(CCOCc2ccccc2)CC(=O)N(CCCCN)CC(=O)N(CCOCc2ccccc2)CC1=O ZINC000150538983 KD Annotated Anodyne CSCC[C@H](NC(=O)c1ccc(NC[C@H](CS)NC(=O)CCCCCNC(=O)c2cc(OCCC(CN)CN)c(OCCC(CN)CN)c(OCCC(CN)CN)c2)cc1)C(=O)O ZINC000150539890 KD Annotated Mild COC(=O)[C@H](CCSC)NC(=O)c1ccc(NC[C@H](CS)NC(=O)CCCCCNC(=O)c2cc(OCCC(CN)CN)c(OCCC(CN)CN)c(OCCC(CN)CN)c2)cc1 ZINC000150539893 KD Annotated Mild COCCOCCOCCCNCCC(=O)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCNCCCOCCOCCOC)cc3C(=O)[C@@H]2C=C1 ZINC000150541010 KD Annotated Clean COCCOCCOCCCNCCC(=O)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCNCCCOCCOCCOC)cc3C(=O)[C@H]2C=C1 ZINC000150541015 KD Annotated Clean COCCOCCOCCCNCCC(=O)NC1=C[C@H]2C(=O)c3ccc(NC(=O)CCNCCCOCCOCCOC)cc3C(=O)[C@H]2C=C1 ZINC000150541019 KD Annotated Clean CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)OCCCN[C@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O ZINC000150543148 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)OCCCN[C@@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O ZINC000150543151 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)OCCCN[C@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O ZINC000150543153 KD Annotated Anodyne O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCCOCCOCCOCCOCc3cn(CCF)nn3)CC2)C(=O)N1 ZINC000150543891 KD Annotated Anodyne CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)NC(=O)C(C)(C)C(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O ZINC000150549438 KD Annotated Anodyne O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C\C=C\c1c(C(=O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O ZINC000150551655 KD Annotated Clean CN1C(=O)[C@]23SS[C@@]1(C)C(=O)N2[C@H]1Nc2ccccc2[C@@]1([C@@]12c4ccccc4N[C@@H]1N1C(=O)[C@@]4(C)SS[C@]1(C(=O)N4C)[C@H]2O)[C@@H]3O ZINC000150552204 KD Annotated Reactive CCOC(=O)COC(=O)NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=N2 ZINC000150553412 KD Annotated Anodyne C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@@H](C(=O)NCCCC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150555197 KD Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@@H](C(=O)NCCCC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150555205 KD Annotated Anodyne C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@H](C(=O)NCCCC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150555210 KD Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@H](C(=O)NCCCC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150555214 KD Annotated Anodyne C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@@H](C(=O)NCCCCC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150559288 KD Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@@H](C(=O)NCCCCC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150559294 KD Annotated Anodyne C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@H](C(=O)NCCCCC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150559301 KD Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@H](C(=O)NCCCCC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150559309 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150562388 KD Annotated Clean CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1OCC(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150562392 KD Annotated Clean CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150562396 KD Annotated Clean CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1OCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)NCCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150562400 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccccc1OC(=O)NCCOCCOCCO)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000150567233 KD Annotated Clean CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150568604 KD Annotated Clean CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)NCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150568606 KD Annotated Clean CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150568609 KD Annotated Clean CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)NCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150568612 KD Annotated Clean C/C=C1\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)/C(C)=C/C)C(C)C)[C@@H](C)OC(=O)[C@H](CCCCc2ccc(O)cc2)NC(=O)[C@@H](CCC(=O)O)NC1=O ZINC000150570438 KD Annotated Anodyne COCCOCCOCCOCCCNCCC(=O)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCNCCCOCCOCCOCCOC)cc3C(=O)[C@@H]2C=C1 ZINC000150571839 KD Annotated Clean COCCOCCOCCOCCCNCCC(=O)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCNCCCOCCOCCOCCOC)cc3C(=O)[C@H]2C=C1 ZINC000150571846 KD Annotated Clean COCCOCCOCCOCCCNCCC(=O)NC1=C[C@H]2C(=O)c3ccc(NC(=O)CCNCCCOCCOCCOCCOC)cc3C(=O)[C@@H]2C=C1 ZINC000150571853 KD Annotated Clean CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC(F)(F)F)N[C@H]1C(=O)NCCNC(=O)[C@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC(F)(F)F)SC1(C)C ZINC000150572784 KD Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)Oc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000150577238 KD Annotated Anodyne CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCOCC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3[C@H](O)[C@@H]12 ZINC000150577449 KD Annotated Mild CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCOCC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3[C@H](O)[C@H]12 ZINC000150577451 KD Annotated Mild CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCOCC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3[C@H](O)[C@@H]12 ZINC000150577454 KD Annotated Mild CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCOCC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3[C@H](O)[C@H]12 ZINC000150577457 KD Annotated Mild CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150577852 KD Annotated Clean CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)NC(C)(C)Cc1ccc(I)cc1I ZINC000150577921 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000150578190 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150578198 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000150578202 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150578209 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150578413 KD Annotated Clean CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150578417 KD Annotated Clean CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150578826 KD Annotated Clean CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150579157 KD Annotated Clean CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150579165 KD Annotated Clean CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000150579170 KD Annotated Clean CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000150579174 KD Annotated Clean CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000150579631 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000150579634 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150579637 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150579641 KD Annotated Anodyne C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@@H](C(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150579837 KD Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@@H](C(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150579841 KD Annotated Anodyne C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@H](C(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150579844 KD Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@H](C(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150579849 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150580104 KD Annotated Bother CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150580107 KD Annotated Bother CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)C(C)C)[C@@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000150580112 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)C(C)C)[C@@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000150580117 KD Annotated Bother CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150581858 KD Annotated Clean CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150581859 KD Annotated Clean CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150581861 KD Annotated Clean CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)NC(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)CNC1=O ZINC000150583009 KD Annotated Anodyne COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@H](CN3CCN(C)CC3)S[C@@H]2c2ccc(C)cc2)cc1 ZINC000150583317 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@H](CN3CCN(C)CC3)S[C@H]2c2ccc(C)cc2)cc1 ZINC000150583318 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@@H](CN3CCN(C)CC3)S[C@@H]2c2ccc(C)cc2)cc1 ZINC000150583321 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@@H](CN3CCN(C)CC3)S[C@H]2c2ccc(C)cc2)cc1 ZINC000150583324 KD Annotated Mild C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2OC(=O)CNC(=O)CCCCC(=O)O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OS(=O)(=O)CCC ZINC000150583671 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000150583755 KD Annotated Clean CN1CCN(c2cc3c(cc2F)C(=O)[C@H](C(=O)Nc2ccc4c(c2)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc2ccc(O)cc2)CO4)CN3C2CC2)CC1 ZINC000150584210 KD Annotated Anodyne CN1CCN(c2cc3c(cc2F)C(=O)[C@@H](C(=O)Nc2ccc4c(c2)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc2ccc(O)cc2)CO4)CN3C2CC2)CC1 ZINC000150584213 KD Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C=C(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2[C@@H]1C[C@H](OC(C)=O)[C@@H]2C ZINC000150588212 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](OCC(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150588288 KD Annotated Bother CC(=O)N[C@H]1[C@H](OCC(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)C(C)C)[C@@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000150588294 KD Annotated Bother CC(=O)N[C@H]1[C@H](OCC(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)C(C)C)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150588299 KD Annotated Bother CC(=O)N[C@H]1[C@H](OCC(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)C(C)C)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000150588304 KD Annotated Bother COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)c3cccc([N+](=O)[O-])c3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2[C@@H]1C[C@H](OC(C)=O)[C@@H]2C ZINC000150588640 KD Annotated Bother CCC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)OC)[C@H]3C[C@H](OC(C)=O)[C@H](C)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000150588659 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150589137 KD Annotated Bother CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150589140 KD Annotated Bother CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000150589143 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000150589145 KD Annotated Bother CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@@H]1CC[C@@H](C(=O)O)CC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000150591357 KD Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@@H]1CC[C@@H](C(=O)O)CC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000150591360 KD Annotated Anodyne COc1cc([C@@H]2c3cc(OC(C)=O)c(OC(C)=O)cc3[C@@H](O[C@@H]3O[C@@H]4CO[C@@H](C)O[C@H]4[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)cc(OC)c1O ZINC000150591367 KD Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@@H]1CC[C@H](C(=O)O)CC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000150591637 KD Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@@H]1CC[C@H](C(=O)O)CC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000150591638 KD Annotated Anodyne CCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C ZINC000150592826 KD Annotated Mild COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@]23F)OCO4)cc(OC)c1O ZINC000150593191 KD Annotated Anodyne CC(C)(NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)N1CCOCC1)C(=O)c1nnc(-c2cccnc2)o1 ZINC000150593321 KD Annotated Anodyne COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC[C@H]23)OCO4)cc(OC)c1O ZINC000150594876 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Nc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000150595253 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccccc1NC(=O)OCCOCCOCCO)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000150595727 KD Annotated Clean O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@@H]3O)cc2)Oc2cc(O)ccc21 ZINC000150596277 KD Annotated Anodyne CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)/C=C/CCCCCCc2ccc(O)c(Br)c2)[C@@H](C)OC1=O ZINC000150596303 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150596499 KD Annotated Clean CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150596503 KD Annotated Clean CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000150596506 KD Annotated Clean CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000150596511 KD Annotated Clean 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[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000150597320 KD 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[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000150597323 KD 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[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000150597326 KD 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[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000150597328 KD Annotated Mild CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1OCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000150597810 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1OCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000150597812 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1OCC(=O)N[C@@H](C(=O)N[C@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000150597816 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150598731 KD Annotated Clean CC(=O)N[C@H]1[C@H](OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150598734 KD Annotated Clean CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150598737 KD Annotated Clean CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150598741 KD Annotated Clean COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@@H](CN3CCN(C)CC3)S[C@H]2c2cccs2)cc1 ZINC000150600560 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@@H](CN3CCN(C)CC3)S[C@@H]2c2cccs2)cc1 ZINC000150600563 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@H](CN3CCN(C)CC3)S[C@H]2c2cccs2)cc1 ZINC000150600566 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@H](CN3CCN(C)CC3)S[C@@H]2c2cccs2)cc1 ZINC000150600568 KD Annotated Mild CC(C)(C)OC(=O)N[C@H]1CCNCC/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 ZINC000150601470 KD Annotated Anodyne CN1CC/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)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CC1 ZINC000150601483 KD Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1COCCC/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 ZINC000150601531 KD Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCOCC/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 ZINC000150601537 KD Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCOC/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 ZINC000150601543 KD Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)N2CCNCC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O ZINC000150601553 KD Annotated Anodyne COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@H](CN3CCOCC3)S[C@@H]2c2ccc(C)cc2)cc1 ZINC000150603151 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@H](CN3CCOCC3)S[C@H]2c2ccc(C)cc2)cc1 ZINC000150603156 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@@H](CN3CCOCC3)S[C@@H]2c2ccc(C)cc2)cc1 ZINC000150603160 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@@H](CN3CCOCC3)S[C@H]2c2ccc(C)cc2)cc1 ZINC000150603165 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@@H](CN3CCOCC3)S[C@H]2c2cccs2)cc1 ZINC000150604216 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@@H](CN3CCOCC3)S[C@@H]2c2cccs2)cc1 ZINC000150604220 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@H](CN3CCOCC3)S[C@H]2c2cccs2)cc1 ZINC000150604223 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@H](CN3CCOCC3)S[C@@H]2c2cccs2)cc1 ZINC000150604227 KD Annotated Mild COc1cc(O)c(C(=O)/C=C/c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](O)(COC(=O)/C=C/c4ccccc4)[C@@H]3O)cc2)c(OC)c1 ZINC000150605245 KD Annotated Mild COc1cc(O)c(C(=O)/C=C/c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@](O)(COC(=O)/C=C/c4ccccc4)[C@@H]3O)cc2)c(OC)c1 ZINC000150605247 KD Annotated Mild COc1cc(O)c(C(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](O)(COC(=O)/C=C/c4ccccc4)[C@@H]3O)cc2)c(OC)c1 ZINC000150605249 KD Annotated Mild COc1cc(O)c(C(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@](O)(COC(=O)/C=C/c4ccccc4)[C@@H]3O)cc2)c(OC)c1 ZINC000150605251 KD Annotated Mild O=C1C[C@@H](c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@@H]3O)cc2)Oc2cc(O)ccc21 ZINC000150605666 KD Annotated Anodyne O=C1C[C@@H](c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(COC(=O)c4c[nH]c5ccccc45)[C@@H]3O)cc2)Oc2cc(O)ccc21 ZINC000150605668 KD Annotated Anodyne O=C1C[C@@H](c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@](O)(COC(=O)c4c[nH]c5ccccc45)[C@@H]3O)cc2)Oc2cc(O)ccc21 ZINC000150605671 KD Annotated Anodyne COc1cc(OC)c2c(c1)O[C@@H](c1ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](O)(COC(=O)/C=C/c4ccccc4)[C@@H]3O)cc1)CC2=O ZINC000150606337 KD Annotated Anodyne COc1cc(OC)c2c(c1)O[C@H](c1ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](O)(COC(=O)/C=C/c4ccccc4)[C@@H]3O)cc1)CC2=O ZINC000150606338 KD Annotated Anodyne COc1cc(OC)c2c(c1)O[C@@H](c1ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@](O)(COC(=O)/C=C/c4ccccc4)[C@@H]3O)cc1)CC2=O ZINC000150606340 KD Annotated Anodyne COc1cc(OC)c2c(c1)O[C@H](c1ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@](O)(COC(=O)/C=C/c4ccccc4)[C@@H]3O)cc1)CC2=O ZINC000150606342 KD Annotated Anodyne COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@@H](CN3CCN(C)CC3)S[C@H]2c2ccc(OC)cc2)cc1 ZINC000150606428 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@@H](CN3CCN(C)CC3)S[C@@H]2c2ccc(OC)cc2)cc1 ZINC000150606432 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@H](CN3CCN(C)CC3)S[C@H]2c2ccc(OC)cc2)cc1 ZINC000150606436 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@H](CN3CCN(C)CC3)S[C@@H]2c2ccc(OC)cc2)cc1 ZINC000150606440 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@@H](CN3CCOCC3)S[C@H]2c2ccc(OC)cc2)cc1 ZINC000150607474 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@@H](CN3CCOCC3)S[C@@H]2c2ccc(OC)cc2)cc1 ZINC000150607479 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@H](CN3CCOCC3)S[C@H]2c2ccc(OC)cc2)cc1 ZINC000150607483 KD Annotated Mild COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)NN2C(=O)[C@H](CN3CCOCC3)S[C@@H]2c2ccc(OC)cc2)cc1 ZINC000150607486 KD Annotated Mild C[C@H](NP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)C(=O)OCc1ccccc1 ZINC000150609677 KD Annotated Clean C[C@H](NP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)C(=O)OCC(C)(C)C ZINC000150609682 KD Annotated Clean C/C1=C\[C@@H](OC(=O)COCCOCCOCCOCCO)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 ZINC000150609751 KD Annotated Reactive C/C1=C\[C@@H](OC(=O)COCCOCCOCCOCCO)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 ZINC000150609754 KD Annotated Reactive CC(C)Cc1ccc([C@@H](C)c2n[nH]c(=S)n2-c2ccc(C(=O)NNC(=O)CCO[N+](=O)[O-])c(C(=O)NNC(=O)CCO[N+](=O)[O-])c2)cc1 ZINC000150610962 KD Annotated Reactive CC(C)Cc1ccc([C@H](C)c2n[nH]c(=S)n2-c2ccc(C(=O)NNC(=O)CCO[N+](=O)[O-])c(C(=O)NNC(=O)CCO[N+](=O)[O-])c2)cc1 ZINC000150610964 KD Annotated Reactive CC(C)Cc1ccc([C@@H](C)c2n[nH]c(=S)n2-c2ccc(C(=O)NNC(=O)CO[N+](=O)[O-])c(C(=O)NNC(=O)CO[N+](=O)[O-])c2)cc1 ZINC000150610975 KD Annotated Reactive CC(C)Cc1ccc([C@H](C)c2n[nH]c(=S)n2-c2ccc(C(=O)NNC(=O)CO[N+](=O)[O-])c(C(=O)NNC(=O)CO[N+](=O)[O-])c2)cc1 ZINC000150610977 KD Annotated Reactive COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCC[C@H](O)CNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2 ZINC000150613948 KD Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCC[C@@H](O)CNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2 ZINC000150613949 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000150614102 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1cc(C)c(OC(=O)CCOCCOCCO)c(C)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000150614504 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)OCCOCCOCCO)cc1)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000150615188 KD Annotated Clean C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2OC(=O)CNC(=O)c1ccccc1C(=O)O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OS(=O)(=O)CCC ZINC000150615329 KD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(CCc5ccc(NC6=C(C)C(=O)C7=C(C6=O)[C@@H](COC(N)=O)[C@@]6(OC)[C@H]8N[C@@H]8CN76)cc5)cc4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000150615847 KD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(CCc5ccc(NC6=C(C)C(=O)C7=C(C6=O)[C@@H](COC(N)=O)[C@@]6(OC)[C@H]8N[C@@H]8CN76)cc5)cc4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000150615856 KD Annotated Mild COC1=C(Br)[C@H](O)[C@H]2ON=C(C(=O)NCC[C@@H](O)CCNC(=O)C3=NO[C@]4(C=C(Br)C(OC)=C(Br)[C@@H]4O)C3)C2=C1Br ZINC000150617090 KD Annotated Anodyne COC1=C(Br)[C@H](O)[C@H]2ON=C(C(=O)NCC[C@H](O)CCNC(=O)C3=NO[C@]4(C=C(Br)C(OC)=C(Br)[C@@H]4O)C3)C2=C1Br ZINC000150617092 KD Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(Oc5ccc(NC6=C(C)C(=O)C7=C(C6=O)[C@@H](COC(N)=O)[C@@]6(OC)[C@H]8N[C@@H]8CN76)cc5)cc4)C3=O)N1C[C@H]1N[C@@H]12 ZINC000150617443 KD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(Oc5ccc(NC6=C(C)C(=O)C7=C(C6=O)[C@@H](COC(N)=O)[C@@]6(OC)[C@H]8N[C@@H]8CN76)cc5)cc4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000150617450 KD Annotated Mild CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150619851 KD Annotated Clean CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)NCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150619854 KD Annotated Clean CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150619856 KD Annotated Clean CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)NCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150619859 KD Annotated Clean C/C1=C\[C@@H](OC(=O)COCCOCCO)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 ZINC000150621397 KD Annotated Reactive C/C1=C\[C@@H](OC(=O)COCCOCCO)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 ZINC000150621398 KD Annotated Reactive CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@H](C(=O)N[C@H](CCC(=O)NCCCN[C@@H]2c3ccccc3Nc3cccc([N+](=O)[O-])c32)C(N)=O)C(C)C)[C@H](O)[C@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000150624482 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)NCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000150637866 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](C(=O)N[C@H](CCC(=O)NCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000150637868 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)NCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000150637869 KD Annotated Anodyne COC(=O)[C@]12Oc3cc(C)c(-c4c(C)cc5c(c4O)C(O)=C4C(=O)CC[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)CC[C@@H]2O ZINC000150666057 KD Annotated Mild CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@]4(O)CC=C5CCCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000153213352 KD Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCC[C@H](O)CNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2 ZINC000153763351 KD Annotated Anodyne CC1CCN(Cc2c(C(=O)NN/C=C3\C=C(Br)C=CC3=O)nnn2-c2nonc2N)CC1 ZINC000015880015 KD Annotated Reactive O=C(CNC(=O)[C@@H]1COc2ccccc2O1)NNC=C1C=C(Br)C(=O)C(Br)=C1 ZINC000015935237 KD Annotated Reactive O=C(CNC(=O)[C@H]1COc2ccccc2O1)NNC=C1C=C(Br)C(=O)C(Br)=C1 ZINC000015935238 KD Annotated Reactive CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N1C(=O)CN(CCOC)C(=O)[C@@]21Cc1ccccc1 ZINC000015941129 KD Annotated Anodyne COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](/C=C/c1ccccc1)N1C(=O)CN(Cc3ccccc3)C(=O)[C@@]21C ZINC000015941195 KD Annotated Anodyne CC1(C)C=Cn2c(=O)c3n(c(=O)c2=Cc2c1[nH]c1ccccc21)[C@]12[C@H](CO)C(C)(C)N1c1ccccc1[C@]2(O)C=3 ZINC000155042946 KD Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000159940910 KD Annotated Anodyne CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000159941031 KD Annotated Anodyne C/C(=N\S(=O)(=O)c1ccccc1)N[C@@H](CC1(C)CCCC1)C(=O)NC1(CN)CCS(=O)(=O)CC1 ZINC000016052051 KD Annotated Mild CC1(C(=O)NCCN(CCNC(=O)C2(C)C[C@@]3(C)C[C@@](C)(C2)C(=O)NC3=O)CCNC(=O)C2(C)C[C@]3(C)C[C@@](C)(C2)C(=O)NC3=O)C[C@@]2(C)C[C@@](C)(C1)C(=O)NC2=O ZINC000160442571 KD Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOC2)NCc2ccc(cc2)OCCOCCOCCNC1=O ZINC000160731498 KD Annotated Anodyne CCO[C@@H]1SC(SC)=NN1C(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N1N=C(SC)S[C@H]1OCC ZINC000160783169 KD Annotated Anodyne COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@@H]3O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000161239861 KD Annotated Anodyne COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@@H]3O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000161239978 KD Annotated Anodyne C=C1NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](Cc2c(C)[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CN(C)C1=O ZINC000161298871 KD Annotated Anodyne CC[C@@H]1Cc2cc(ccc2O)C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1NC(=O)[C@@H]1CCC(=O)N1 ZINC000161313110 KD Annotated Anodyne COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000161413766 KD Annotated Anodyne C=C1NC(=O)[C@@H](CC)NC(=O)CNC(=O)[C@H](Cc2c(C)[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CN(C)C1=O ZINC000161486918 KD Annotated Anodyne N[C@@H](CCC(=O)N[C@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)NCc1ccccc1C(=O)O)C(=O)O ZINC000161527281 KD Annotated Reactive investigational N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)NCc1ccccc1C(=O)O)C(=O)O ZINC000161527403 KD Annotated Reactive investigational N[C@H](CCC(=O)N[C@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)NCc1ccccc1C(=O)O)C(=O)O ZINC000161527507 KD Annotated Reactive investigational N[C@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)NCc1ccccc1C(=O)O)C(=O)O ZINC000161527636 KD Annotated Reactive investigational CC(C)[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOC2)NCc2ccc(cc2)OCCOCCOCCNC1=O ZINC000161614068 KD Annotated Anodyne CC(C)[C@H]1NC(=O)[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOC2)NCc2ccc(cc2)OCCOCCOCCNC1=O ZINC000161614224 KD Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOC2)NCc2ccc(cc2)OCCOCCOCCNC1=O ZINC000161614333 KD Annotated Anodyne CCCc1c(Cl)c2c(c(=O)n1C)C(=O)c1c(ccc3c(OC)c(O)c4c(=O)c5c(oc4c13)[C@@H](O)C[C@H](O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]5O)C2=O ZINC000161729078 KD Annotated Clean COc1cc(C(=O)OC[C@H]2O[C@@H](O[C@@H](CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O ZINC000161766660 KD Annotated Clean C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)[C@@H](C)C1 ZINC000161785375 KD Annotated Anodyne Cc1cc(O)c2c(c1)[C@](O)(c1ccc3c(c1O)C(=O)c1c(O)cc(C)cc1[C@@]3(O)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1C2=O ZINC000161889992 KD Annotated Anodyne C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)c(I)c2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](C)C1 ZINC000161941934 KD Annotated Anodyne C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C(=O)C(C)=C(OC)C5=O)[C@H](OC)[C@@H]([C@H](CC(C)=O)N31)N4C)C(=O)C(C)=C(OC)C2=O ZINC000162092302 KD Annotated Mild CC[C@@H](OC(=O)[C@H](Cc1c([C@H](CC)c2cnc3c(n2)c(=O)n(C)c(=O)n3C)[nH]c2ccccc12)NC(=O)OC)c1cnc2c(n1)c(=O)n(C)c(=O)n2C ZINC000162136974 KD Annotated Anodyne CC[C@@H](OC(=O)[C@H](Cc1cn([C@H](CC)c2cnc3c(n2)c(=O)n(C)c(=O)n3C)c2ccccc12)NC(=O)OC)c1cnc2c(n1)c(=O)n(C)c(=O)n2C ZINC000162137428 KD Annotated Anodyne CC[C@H](c1cnc2c(n1)c(=O)n(C)c(=O)n2C)c1cccc2[nH]cc(C[C@H](NC(=O)OC)C(=O)O[C@H](CC)c3cnc4c(n3)c(=O)n(C)c(=O)n4C)c12 ZINC000162137922 KD Annotated Anodyne CCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)[C@H](C)CC ZINC000162418060 KD Annotated Mild CCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)[C@H](C)CC ZINC000162418319 KD Annotated Mild CCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(C)C ZINC000162418467 KD Annotated Mild CCC[C@@H](CC[C@@H](C)[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CCO)N(C)C(=O)[C@]2(C)CN(O2)C(=O)[C@H](C)NC(=O)C1(C)C)OC ZINC000162457532 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@@H]3O[C@H]1C[C@H](NCc2ccccc2)[C@H](O)[C@H](C)O1 ZINC000162466734 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](O)CO)C[C@@H]3O[C@H]1C[C@H](NCc2ccccc2)[C@H](O)[C@H](C)O1 ZINC000162466860 KD Annotated Clean NC(N)=NCCC[C@@H]1NC(=O)[C@H]([C@@](O)(c2c[nH]c3cc(Br)ccc23)c2c(Br)ccc3c(=O)o[nH]c23)NC1=O ZINC000162608200 KD Annotated Mild NC(N)=NCCC[C@@H]1NC(=O)[C@H]([C@](O)(c2c[nH]c3cc(Br)ccc23)c2c(Br)ccc3c(=O)o[nH]c23)NC1=O ZINC000162608310 KD Annotated Mild Cc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc([C@]3(O)c4cccc(O)c4C(=O)c4c(O)cc(C)cc43)c(O)c1C2=O ZINC000162623287 KD Annotated Anodyne NC1=N[C@@]23[C@@H](N1)c1c([nH]c(Br)c1Br)C(=O)N2C[C@@H]1[C@@H](CNC(=O)c2cc(Br)c(Br)[nH]2)[C@H](Cl)[C@@]2(NC(N)=N[C@H]2O)[C@H]13 ZINC000162838647 KD Annotated Reactive NC1=N[C@]23[C@H](N1)c1c([nH]c(Br)c1Br)C(=O)N2C[C@H]1[C@H](CNC(=O)c2cc(Br)c(Br)[nH]2)[C@@H](Cl)[C@]2(NC(N)=N[C@@H]2O)[C@@H]13 ZINC000162839449 KD Annotated Reactive NC1=N[C@@]23[C@@H](N1)n1c(cc(Br)c1Br)C(=O)N2C[C@@H]1[C@@H](CNC(=O)c2cc(Br)c(Br)[nH]2)[C@H](Cl)[C@@]2(NC(N)=N[C@H]2O)[C@H]13 ZINC000163112223 KD Annotated Reactive CC(=O)N[C@H]1[C@H](OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000163213516 KD Annotated Clean Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccccc3)n2)C(=O)OCCOCCN2CCNCC2)cc1 ZINC000163362949 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3ccccc3)n2)C(=O)OCCOCCN2CCNCC2)cc1 ZINC000163363044 KD Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCCCN3CCN(C)CC3)co2)cc1 ZINC000163373812 KD Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)NCCCN3CCN(C)CC3)co2)cc1 ZINC000163373943 KD Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCOCCN3CCNCC3)co2)cc1 ZINC000163374093 KD Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCOCCN3CCNCC3)co2)cc1 ZINC000163374232 KD Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)NCCCN2CCN(C)CC2)cc1 ZINC000163376025 KD Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)NCCCN2CCN(C)CC2)cc1 ZINC000163376143 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)OCCOCCN2CCNCC2)cc1 ZINC000163376284 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)OCCOCCN2CCNCC2)cc1 ZINC000163376417 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000163505826 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000163505947 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)N[C@H]2CCCCNC2=O)cc1 ZINC000163506065 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)N[C@H]2CCCCNC2=O)cc1 ZINC000163506177 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000163510282 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000163510371 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)N[C@H]2CCCCNC2=O)cc1 ZINC000163510448 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)N[C@H]2CCCCNC2=O)cc1 ZINC000163510529 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000163525520 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)N[C@@H]2CCCCNC2=O)cc1 ZINC000163525639 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)N[C@H]2CCCCNC2=O)cc1 ZINC000163525760 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)N[C@H]2CCCCNC2=O)cc1 ZINC000163525879 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccccc3)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163581841 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3ccccc3)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163581947 KD Annotated Mild COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCN(CCN)CCO)cs1 ZINC000163590628 KD Annotated Anodyne COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCN(CCN)CCO)cs1 ZINC000163590754 KD Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000163593298 KD Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCN(CCN)CCO)cs1 ZINC000163593413 KD Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)OCCOCCN(C)C)cc1 ZINC000163597004 KD Annotated Mild Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)OCCOCCN(C)C)cc1 ZINC000163597132 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163597670 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3ccc(Cl)cc3)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163597787 KD Annotated Mild COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCN(CCN)CCO)cs2)c1 ZINC000163598995 KD Annotated Mild COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCN(CCN)CCO)cs2)c1 ZINC000163599118 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccc4ccccc4c3)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163604694 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccc4ccccc4c3)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163604819 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(Nc3ccccc3)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163606238 KD Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(Nc3ccccc3)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163606306 KD Annotated Mild CC[C@H]1NC(=O)[C@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O ZINC000164014756 KD 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@@H](N)CC(C)C)[C@@H](O)[C@@H](C)O1 ZINC000164101810 KD 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(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@@H](C)O1 ZINC000164101942 KD 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(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@@H](C)O1 ZINC000164102061 KD Annotated Clean CO[C@@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]2Oc2cccc3c(O)c4c(=O)oc5ccc(C)c6c(=O)oc(c23)c4c56)[C@@H]1O ZINC000164114984 KD Annotated Bother CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]2Oc2cccc3c(O)c4c(=O)oc5ccc(C)c6c(=O)oc(c23)c4c56)[C@@H]1O ZINC000164115107 KD Annotated Bother CO[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]2Oc2cccc3c(O)c4c(=O)oc5ccc(C)c6c(=O)oc(c23)c4c56)O[C@H](C)[C@H]1O ZINC000164115235 KD Annotated Bother CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]2Oc2cccc3c(O)c4c(=O)oc5ccc(C)c6c(=O)oc(c23)c4c56)O[C@H](C)[C@H]1O ZINC000164115344 KD Annotated Bother CC(=O)O[C@H]1C[C@]2(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](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000164317059 KD Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)/C(=C/C)COC(C)=O)C[C@@]1(CO1)[C@H]1[C@H](OC(=O)/C(=C/C)CO)C=C(C)[C@H]21 ZINC000016997924 KD Annotated Mild C=C1NC(=O)[C@@H](CC)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CN(C)C1=O ZINC000165019779 KD Annotated Anodyne Cc1c2c(cc3c1C(=O)C(C)(C)[C@@H]3O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@H]1O)C(=O)OCC2 ZINC000165584506 KD Annotated Anodyne C=C1CC[C@@H](OC(C)=O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000166389504 KD Annotated Reactive CC(=O)O[C@@H]1C=C[C@@]2(C)[C@@H]([C@@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(/C)CC[C@H]2OC(C)=O)OC(=O)[C@@H]3C)[C@]1(C)O ZINC000166389751 KD Annotated Anodyne CC(=O)O[C@H]1CC(=O)[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C ZINC000166390043 KD Annotated Anodyne C=C1C[C@@H](OC(C)=O)[C@@H]2O[C@@]3([C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@H](OC(=O)COC(C)=O)[C@H]1[C@](C)(OC(C)=O)C(=O)C=C[C@@]12C ZINC000166400079 KD Annotated Reactive CC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@@H](C)C(=O)C=C[C@]2(C)[C@@H]1OC(C)=O ZINC000166440007 KD Annotated Mild CC(=O)O[C@@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@@H]2[C@]1(C)C=C[C@@H](OC(C)=O)[C@]2(C)O ZINC000166440802 KD Annotated Anodyne CC(C)C[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000166584286 KD Annotated Anodyne COc1c(Cl)ccc2c(=O)c3c(oc12)C1=C2[C@H](OCO1)[C@H](OC)c1cc4c(c(O)c1[C@@]2(O)[C@H]3O)C(=O)N(C)[C@@H](OC)[C@H]4O ZINC000166679155 KD Annotated Anodyne COc1ccc(C(=O)Nc2cccc([C@@H](CN(C)C)Nc3ncnc4c3=CCCC=4C(N)=O)c2)cc1F ZINC000166931787 KD Annotated Anodyne COc1ccc(C(=O)Nc2cccc([C@H](CN(C)C)Nc3ncnc4c3=CCCC=4C(N)=O)c2)cc1F ZINC000166931913 KD Annotated Anodyne CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167409998 KD Annotated Mild CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000167442627 KD Annotated Mild Cc1c(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N(C)C)CC4)c2)nnn1-c1nonc1N ZINC000167966301 KD Annotated Anodyne Cc1c(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)nnn1-c1nonc1N ZINC000167967945 KD Annotated Anodyne CO[C@H]1[C@H](OC[C@H]2[C@@H]3O[C@@H]3/C=C\C(=O)[C@H](C)CC[C@H](O[C@@H]3O[C@H](C)C[C@H](O)[C@H]3O)[C@@H](C)/C=C\C(=O)O[C@@H]2C)O[C@H](C)[C@@H](O)[C@H]1OC ZINC000169289438 KD Annotated Mild CO[C@H]1[C@H](OC[C@H]2[C@@H]3O[C@@H]3/C=C/C(=O)[C@H](C)CC[C@H](O[C@@H]3O[C@H](C)C[C@H](O)[C@H]3O)[C@@H](C)/C=C\C(=O)O[C@@H]2C)O[C@H](C)[C@@H](O)[C@H]1OC ZINC000169289439 KD Annotated Mild CO[C@H]1[C@H](OC[C@H]2[C@@H]3O[C@@H]3/C=C\C(=O)[C@H](C)CC[C@H](O[C@@H]3O[C@H](C)C[C@H](O)[C@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)O[C@H](C)[C@@H](O)[C@H]1OC ZINC000169289440 KD Annotated Mild CO[C@H]1[C@H](OC[C@H]2[C@@H]3O[C@@H]3/C=C/C(=O)[C@H](C)CC[C@H](O[C@@H]3O[C@H](C)C[C@H](O)[C@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)O[C@H](C)[C@@H](O)[C@H]1OC ZINC000169289441 KD Annotated Mild CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3cccnc3)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000169289487 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3cccnc3)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000169289488 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3cccnc3)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000169289489 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3cccnc3)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000169289490 KD Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4C[C@H](O)[C@H](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 ZINC000169289498 KD Annotated Clean CC(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(\C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H]1OC(C)=O ZINC000169289547 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/C(=O)OCC[C@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169289605 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C/C=C\C(=O)OCC[C@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169289606 KD Annotated Anodyne C[C@@H]1CC(=O)OC[C@]23C[C@@H](O)[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/[C@H]([C@@H](C)O)O[C@H](O)C1)[C@@]3(C)[C@@]21CO1 ZINC000169289839 KD Annotated Anodyne C[C@@H]1CC(=O)OC[C@]23C[C@@H](O)[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C/C=C\[C@H]([C@@H](C)O)O[C@H](O)C1)[C@@]3(C)[C@@]21CO1 ZINC000169289840 KD Annotated Anodyne C[C@@H]1CC(=O)OC[C@]23C[C@@H](O)[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C/C=C/[C@H]([C@@H](C)O)O[C@H](O)C1)[C@@]3(C)[C@@]21CO1 ZINC000169289841 KD 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](CCN(C)CCCNC)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 ZINC000169289851 KD Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCNC)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 ZINC000169289852 KD Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCNC)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 ZINC000169289853 KD Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCNC)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 ZINC000169289854 KD Annotated Mild C[C@@H]1CC(=O)OC[C@]23C[C@@H](O)[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/[C@H]([C@@H](C)O)O[C@@H](O)C1)[C@@]3(C)[C@@]21CO1 ZINC000169289945 KD Annotated Anodyne C[C@@H]1CC(=O)OC[C@]23C[C@@H](O)[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C/C=C\[C@H]([C@@H](C)O)O[C@@H](O)C1)[C@@]3(C)[C@@]21CO1 ZINC000169289946 KD Annotated Anodyne C[C@@H]1CC(=O)OC[C@]23C[C@@H](O)[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C/C=C/[C@H]([C@@H](C)O)O[C@@H](O)C1)[C@@]3(C)[C@@]21CO1 ZINC000169289947 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)[C@@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169289965 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)[C@@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169289966 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)[C@@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169289967 KD Annotated Anodyne Cn1c(Cc2[nH]cc(CCC(=O)O)c2CC(=O)O)c(CCC(=O)O)c(CC(=O)O)c1Cc1[nH]c(Cc2[nH]c(CO)c(CC(=O)O)c2CCC(=O)O)c(CC(=O)O)c1CCC(=O)O ZINC000169290046 KD Annotated Anodyne O=C(O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)O)c4CCC(=O)O)c(CCC(=O)O)c3CC(=O)O)c(CC(=O)O)c2CCC(=O)O)c1CC(=O)O ZINC000169290092 KD Annotated Anodyne N#Cc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O)c(CC(=O)O)c2CCC(=O)O)c(CC(=O)O)c1CCC(=O)O ZINC000169290138 KD Annotated Mild O=C(O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CCC(=O)O)c4CC(=O)O)c(CCC(=O)O)c3CC(=O)O)c(CCC(=O)O)c2CC(=O)O)c1CC(=O)O ZINC000169290142 KD Annotated Anodyne Cn1cc(CCC(=O)O)c(CC(=O)O)c1Cc1[nH]c(Cc2[nH]c(Cc3[nH]c(CO)c(CC(=O)O)c3CCC(=O)O)c(CC(=O)O)c2CCC(=O)O)c(CC(=O)O)c1CCC(=O)O ZINC000169290163 KD Annotated Anodyne C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@H](C)CO[C@@H]1OC[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC ZINC000169290184 KD Annotated Mild C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO[C@@H]1OC[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC ZINC000169290185 KD Annotated Mild CC(=O)O[C@H]1C[C@@H](OC(C)=O)/C(C)=C/[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@@H]2[C@]1(C)C=C[C@@H](OC(C)=O)[C@]2(C)O ZINC000169290249 KD Annotated Anodyne C/C(=C/CC[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@]32C)[C@H]1O)CO ZINC000169290534 KD Annotated Anodyne C/C(=C/CC[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](O[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@]32C)[C@H]1O)CO ZINC000169290535 KD Annotated Anodyne C/C(=C/CC[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@]32C)[C@H]1O)CO ZINC000169290537 KD Annotated Anodyne C/C(=C/CC[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@]32C)[C@H]1O)CO ZINC000169290539 KD 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)N4[C@H]5C(=CC=C[C@@H]5O)[C@@H](O)[C@@]4(SC)C(=O)N3[C@@H]21 ZINC000169290640 KD 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)N4[C@H]5C(=CC=C[C@@H]5O)[C@@H](O)[C@@]4(SC)C(=O)N3[C@@H]21 ZINC000169290641 KD Annotated Mild C=C1/C=C/[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@@H](C)[C@H](OC(C)=O)[C@@H]1O[C@@H]12 ZINC000169290657 KD Annotated Reactive COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](COC(=O)/C=C/c3ccc(O)cc3)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H]2OC(C)=O)ccc1O ZINC000169291283 KD Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C/[C@@H]3OC(=O)[C@H](C)[C@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000169291399 KD Annotated Mild CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@@]34O[C@@]2(C)COC(=O)c2cnccc2[C@@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]13COC(=O)c1ccco1)[C@]4(C)O ZINC000169291449 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@@]34O[C@@]2(C)COC(=O)c2cnccc2[C@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]13COC(=O)c1ccco1)[C@]4(C)O ZINC000169291450 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@@]34O[C@@]2(C)COC(=O)c2cnccc2[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]13COC(=O)c1ccco1)[C@]4(C)O ZINC000169291451 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@@]34O[C@@]2(C)COC(=O)c2cnccc2[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]13COC(=O)c1ccco1)[C@]4(C)O ZINC000169291452 KD Annotated Anodyne CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](COC)NS(=O)(=O)O)COC(=O)/C(C)=C\C(C)=C/c2csc(n2)[C@H](Cc2ccc(O)cc2)NC(=O)C1=O ZINC000169291480 KD Annotated Anodyne CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](COC)NS(=O)(=O)O)COC(=O)/C(C)=C/C(C)=C\c2csc(n2)[C@H](Cc2ccc(O)cc2)NC(=O)C1=O ZINC000169291481 KD Annotated Anodyne CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](COC)NS(=O)(=O)O)COC(=O)/C(C)=C\C(C)=C\c2csc(n2)[C@H](Cc2ccc(O)cc2)NC(=O)C1=O ZINC000169291482 KD Annotated Anodyne CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](COC)NS(=O)(=O)O)COC(=O)/C(C)=C/C(C)=C/c2csc(n2)[C@H](Cc2ccc(O)cc2)NC(=O)C1=O ZINC000169291484 KD Annotated Anodyne CCCC(=O)O[C@@H]1C/C(C)=C/[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@@]3(C)O[C@H]3[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O ZINC000169291584 KD Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](COC(=O)/C=C/c3ccc(O)cc3)(O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H]2O)ccc1O ZINC000169291642 KD Annotated Anodyne CC(=O)O[C@@H]1C/C(C)=C/[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2C(C)=C[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O ZINC000169291728 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@@](C)(OC(=O)c1ccco1)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000169291761 KD Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@@H](OC(=O)c2ccc(=O)n(C)c2)[C@@H]2OC(=O)[C@@H](C)[C@@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]14COC(C)=O)[C@]2(C)O ZINC000169291837 KD Annotated Anodyne COc1cc2cc(c1Cl)N1C[C@@H](O)[C@@](C)(O)C(=O)N[C@@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)[C@@H]2OC ZINC000169291865 KD Annotated Anodyne COc1cc2cc(c1Cl)N1C[C@@H](O)[C@@](C)(O)C(=O)N[C@@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)[C@@H]2OC ZINC000169291866 KD Annotated Anodyne COc1cc2cc(c1Cl)N1C[C@@H](O)[C@@](C)(O)C(=O)N[C@@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)[C@@H]2OC ZINC000169291867 KD Annotated Anodyne COc1cc2cc(c1Cl)N1C[C@@H](O)[C@@](C)(O)C(=O)N[C@@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@@H]2OC ZINC000169291868 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C\[C@H]([C@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000169291900 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/[C@H]([C@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000169291901 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@@]34O[C@@]2(C)COC(=O)c2cnccc2[C@@H](C)[C@@](C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]13COC(=O)c1ccco1)[C@]4(C)O ZINC000169291945 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@@]34O[C@@]2(C)COC(=O)c2cnccc2[C@H](C)[C@@](C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]13COC(=O)c1ccco1)[C@]4(C)O ZINC000169291947 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@@]34O[C@@]2(C)COC(=O)c2cnccc2[C@@H](C)[C@](C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]13COC(=O)c1ccco1)[C@]4(C)O ZINC000169291948 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@@]34O[C@@]2(C)COC(=O)c2cnccc2[C@H](C)[C@](C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]13COC(=O)c1ccco1)[C@]4(C)O ZINC000169291950 KD Annotated Anodyne COc1ccccc1OCCN1CCN([C@H]2C(=O)N(CN3N=C[C@H](Cl)[C@H](N4CCN(CCOc5ccccc5OC)CC4)C3=O)N=C[C@@H]2Cl)CC1 ZINC000169292093 KD Annotated Reactive COc1ccccc1OCCN1CCN([C@H]2C(=O)N(CN3N=C[C@H](Cl)[C@@H](N4CCN(CCOc5ccccc5OC)CC4)C3=O)N=C[C@@H]2Cl)CC1 ZINC000169292094 KD Annotated Reactive CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccco1)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000169292222 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccco1)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000169292223 KD Annotated Anodyne CCC(=O)O[C@@H]1C[C@@]2(OC(C)=O)[C@@]3(C)C=C[C@@H](OC(C)=O)[C@](C)(O)[C@@H]3[C@@]2(OC(C)=O)[C@]23O[C@]2(C)C(=O)O[C@H]3/C=C/1C ZINC000169292246 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](O)[C@H](OC(=O)c3cccnc3)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)C(C)C)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000169292403 KD Annotated Anodyne CCCC[C@@H]1C/C=C\C=C/C=C\C=C/[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@@H]2O[C@@H]2/C=C\C(=O)O1 ZINC000169292617 KD Annotated Anodyne in-man CCCC[C@@H]1C/C=C/C=C\C=C/C=C\[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@@H]2O[C@@H]2/C=C\C(=O)O1 ZINC000169292619 KD Annotated Anodyne in-man CCCC[C@@H]1C/C=C\C=C\C=C/C=C\[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@@H]2O[C@@H]2/C=C\C(=O)O1 ZINC000169292620 KD Annotated Anodyne in-man CCCC[C@@H]1C/C=C/C=C/C=C\C=C/[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@@H]2O[C@@H]2/C=C\C(=O)O1 ZINC000169292622 KD Annotated Anodyne in-man CN[C@H]1[C@@H](O[C@@H]2/C3=C\C#C[C@H]4O[C@@]4([C@@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2c(C)ccc3c(C)cc(OC)cc23)O[C@H](C)[C@H](O)[C@@H]1O ZINC000169292672 KD Annotated Mild in-man CN[C@H]1[C@@H](O[C@@H]2/C3=C/C#C[C@H]4O[C@@]4([C@@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2c(C)ccc3c(C)cc(OC)cc23)O[C@H](C)[C@H](O)[C@@H]1O ZINC000169292673 KD Annotated Mild in-man CN[C@H]1[C@@H](O[C@H]2/C3=C\C#C[C@H]4O[C@@]4([C@@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2c(C)ccc3c(C)cc(OC)cc23)O[C@H](C)[C@H](O)[C@@H]1O ZINC000169292674 KD Annotated Mild in-man CN[C@H]1[C@@H](O[C@H]2/C3=C/C#C[C@H]4O[C@@]4([C@@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2c(C)ccc3c(C)cc(OC)cc23)O[C@H](C)[C@H](O)[C@@H]1O ZINC000169292675 KD Annotated Mild in-man CO[C@@H]1C[C@@H](C)O[C@H](O[C@@H]2CC[C@@](C)(O)C(=O)/C=C\[C@@H]3O[C@@H]3[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](C)OC(=O)/C=C\[C@@H]2C)[C@H]1O ZINC000169292736 KD Annotated Mild in-man CO[C@@H]1C[C@@H](C)O[C@H](O[C@@H]2CC[C@@](C)(O)C(=O)/C=C/[C@@H]3O[C@@H]3[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](C)OC(=O)/C=C\[C@@H]2C)[C@H]1O ZINC000169292738 KD Annotated Mild in-man CO[C@@H]1C[C@@H](C)O[C@H](O[C@@H]2CC[C@@](C)(O)C(=O)/C=C\[C@@H]3O[C@@H]3[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](C)OC(=O)/C=C/[C@@H]2C)[C@H]1O ZINC000169292739 KD Annotated Mild in-man CO[C@@H]1C[C@@H](C)O[C@H](O[C@@H]2CC[C@@](C)(O)C(=O)/C=C/[C@@H]3O[C@@H]3[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](C)OC(=O)/C=C/[C@@H]2C)[C@H]1O ZINC000169292740 KD Annotated Mild in-man CC(=O)O[C@H]1C=C[C@@](C)(O)[C@@H]2[C@H](OC(C)=O)[C@@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(\C)CC[C@H](OC(C)=O)[C@@]12C ZINC000169292780 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]([C@H]1C)[C@@]1(O)[C@]34O[C@]3(C)C(=O)O[C@H]4/C=C(\C)CC[C@]12OC(C)=O ZINC000169292977 KD Annotated Anodyne CC(=O)O[C@H]1CC/C(C)=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CC[C@H](OC(C)=O)[C@]12C)CO3 ZINC000169292978 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000169293387 KD Annotated Anodyne C/C=C1\NC(=O)[C@@H]2CSSCC/C=C\[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O ZINC000169293922 KD Annotated Reactive CO[C@@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000169293962 KD Annotated Mild CO[C@@H]1/C=C/C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000169293963 KD Annotated Mild CO[C@@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000169293964 KD Annotated Mild COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](COC(=O)/C=C/c4ccc(OC(C)=O)cc4)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(OC(C)=O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1OC(C)=O ZINC000169294368 KD Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169294496 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169294497 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169294498 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169294499 KD 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)CO)nn3)CC2)n1 ZINC000169295150 KD Annotated Mild C/C1=C\[C@@H](OC(=O)CNC=O)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 ZINC000169295171 KD Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC=O)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 ZINC000169295172 KD Annotated Reactive C/C1=C/[C@@H](OC(=O)CNC=O)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 ZINC000169295173 KD Annotated Reactive CCCCC[C@@H](O)[C@@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C\C=C/C=C\C=C/C=C(\C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O ZINC000169295356 KD Annotated Anodyne CCCCC[C@@H](O)[C@@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C/C=C\C=C/C=C\C=C(/C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O ZINC000169295357 KD Annotated Anodyne CCCCC[C@@H](O)[C@@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C\C=C\C=C/C=C\C=C(/C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O ZINC000169295358 KD Annotated Anodyne CCCCC[C@@H](O)[C@@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C/C=C/C=C\C=C/C=C(\C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O ZINC000169295359 KD Annotated Anodyne CN(C)c1nc(N)nc(CN(CCCNCCCCCCCCCCCCNCCCN(Cc2nc(N)nc(N(C)C)n2)Cc2nc(N)nc(N(C)C)n2)Cc2nc(N)nc(N(C)C)n2)n1 ZINC000169295442 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@]23C(=O)C[C@](C)(O)C[C@@]2(O)C=CC2=C3C(=O)c3ccc([C@H]4C[C@@H](O)[C@H](O[C@H]5CC[C@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](C)O5)[C@@H](C)O4)c(O)c3C2=O)CC[C@@H]1O ZINC000169295575 KD Annotated Mild C[C@@H]1O[C@@H](Oc2ccc([C@H]3CCCN(C(=O)/C=C/c4ccccc4)CCCNC(=O)CCN3)cc2)[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O ZINC000169296527 KD Annotated Anodyne CC(C)[C@H]1NC(=O)C[C@H]2/C=C\CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O2 ZINC000169296571 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000169296722 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000169296723 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000169296724 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000169296725 KD Annotated Clean CO[C@H]1O[C@H](COCCCS[C@H](CC(=O)O)C(=O)O)[C@@H](OCCCS[C@H](CC(=O)O)C(=O)O)[C@@H](OCCCS[C@@H](CC(=O)O)C(=O)O)[C@H]1OCCCS[C@@H](CC(=O)O)C(=O)O ZINC000169297331 KD Annotated Anodyne CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@@H](O)C[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1 ZINC000169297335 KD Annotated Anodyne COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@H]4CC[C@@H]5[C@@]6(O)C[C@@H](O)[C@]7(O)[C@H](CN8C[C@H](C)CC[C@H]8[C@]7(C)O)[C@@]6(O)C[C@]53O[C@]24O)cc1OC ZINC000169297930 KD Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]2[C@H](OC(C)=O)[C@]2(OCO[C@@]25C[C@H](OC)[C@@H]2C[C@]3(O)[C@H]5[C@H]2OC)[C@@H]14 ZINC000169298111 KD Annotated Anodyne CCCN1C(=O)[C@@H]2NC(c3ccc(OCC(=O)NCCNC(=O)NCC(=O)NCC(=O)NCC(=S)c4ccc([C@@H]5c6ccc(O)cc6OC6=CC(=O)C=C[C@@H]65)c(C(=O)O)c4)cc3)=N[C@@H]2N(CCC)C1=O ZINC000169298270 KD Annotated Mild C=C1[C@H](O)[C@@]23CC[C@@H]4[C@@H](C(=O)O)C[C@H](O[C@@H]5O[C@@H](CO)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@]4(C)[C@H]2CC[C@@H]1C3 ZINC000169298363 KD Annotated Mild C=C1[C@H]2CC[C@@H]3[C@@]4(C)C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O ZINC000169298365 KD Annotated Mild C=C1[C@H](O)[C@@]23CC[C@@H]4[C@@H](C(=O)O)C[C@H](O[C@@H]5O[C@@H](CO)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@]4(C)[C@@H]2CC[C@@H]1C3 ZINC000169298367 KD Annotated Mild C=C1[C@H]2CC[C@H]3[C@@]4(C)C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O ZINC000169298368 KD Annotated Mild COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@](C)(OC)[C@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000169298501 KD Annotated Clean C[C@@H]1O[C@@H](Oc2ccc([C@H]3CCCN(C(=O)/C=C\c4ccccc4)CCCNC(=O)CCN3)cc2)[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O ZINC000169298517 KD 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)NC3CC3)C2)cc1 ZINC000169299262 KD 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)NC3CC3)C2)cc1 ZINC000169299263 KD Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)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 ZINC000169299284 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)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 ZINC000169299288 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)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 ZINC000169299289 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)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 ZINC000169299290 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)n1 ZINC000169299457 KD Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1 ZINC000169299849 KD Annotated Anodyne CC[C@@H](C)N(C(=O)COC(=O)[C@H]1C(C(=O)OC)=C(C)N=C(C)/C1=C(/O)OC)[C@@H]1CCS(=O)(=O)C1 ZINC000169300389 KD Annotated Anodyne CC[C@H](C)N(C(=O)COC(=O)[C@H]1C(C(=O)OC)=C(C)N=C(C)/C1=C(/O)OC)[C@@H]1CCS(=O)(=O)C1 ZINC000169300392 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000169300444 KD Annotated Clean CC[C@@]1(O)C[C@@H](O[C@@H]2C[C@H](N3CCOCC3)[C@@H](O)[C@@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O ZINC000169300588 KD Annotated Clean COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NCCBr)C3=N1 ZINC000169300892 KD Annotated Reactive CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1 ZINC000169300921 KD Annotated Anodyne COC(=O)[C@@H](O)[C@H]1[C@@]2(C)[C@@]3(O)C[C@@]1(C)[C@@H](OC(C)=O)[C@@]3(OC(C)=O)[C@@H]1O[C@@]3(C)O[C@@]14C1=CC(=O)O[C@H](c5ccoc5)[C@@]1(C)[C@H](OC(C)=O)C[C@]42O3 ZINC000169301137 KD Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)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 ZINC000169301182 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)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 ZINC000169301184 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)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 ZINC000169301186 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)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 ZINC000169301187 KD Annotated Mild CC[C@@H](C)[C@@H](N)C(=O)N[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000169301272 KD Annotated Clean CC[C@H](C)[C@@H](N)C(=O)N[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000169301273 KD Annotated Clean CC[C@@H](C)[C@H](N)C(=O)N[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000169301274 KD Annotated Clean CC[C@H](C)[C@H](N)C(=O)N[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000169301275 KD 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[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000169301449 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCC(=O)O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301561 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301562 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCC(=O)O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301563 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301913 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301914 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301915 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@@H](NC(C)=O)C(C)C)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301926 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](NC(C)=O)C(C)C)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301927 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@@H](NC(C)=O)C(C)C)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301928 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@@H]1CCCN1C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301932 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H]1CCCN1C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301933 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H]1CCCN1C(C)=O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301934 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@@H](CCSC)NC(C)=O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169302147 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CCSC)NC(C)=O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169302148 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CCSC)NC(C)=O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169302149 KD Annotated Clean C/C=C1\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)/C(C)=C/C)C(C)C)[C@@H](C)OC(=O)[C@H](CCCc2ccc(O)cc2)NC(=O)[C@@H](CCC(=O)O)NC1=O ZINC000169302899 KD Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1 ZINC000169302922 KD Annotated Mild C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@]1(C)[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21 ZINC000169303048 KD Annotated Anodyne CC(=O)[C@@]1(O)C[C@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)c2c(O)c3c(c(O)c2C1(C)C)C(=O)c1ccccc1C3=O ZINC000169303142 KD Annotated Clean CC(=O)[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)c2c(O)c3c(c(O)c2C1(C)C)C(=O)c1ccccc1C3=O ZINC000169303147 KD Annotated Clean CC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)c2c(O)c3c(c(O)c2C1(C)C)C(=O)c1ccccc1C3=O ZINC000169303150 KD Annotated Clean C[C@@H]1CCC/C=C\C=C/[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169303206 KD Annotated Anodyne C[C@@H]1CCC/C=C/C=C\[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169303208 KD Annotated Anodyne C[C@@H]1CCC/C=C\C=C\[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169303210 KD Annotated Anodyne C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169303211 KD Annotated Anodyne CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NCCCN(C)C)C(=O)N1CCCN1CCCC1=O ZINC000169303213 KD Annotated Anodyne CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NCCCN(C)C)C(=O)N1CCCN1CCCC1=O ZINC000169303214 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@@H](OCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169303519 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2[C@@H](OCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169303521 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2[C@@H](OCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169303524 KD Annotated Anodyne C[C@H]1O[C@H](O[C@H]2[C@@H](OCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169303525 KD Annotated Anodyne CC[C@@H]1CCC(=O)O[C@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H](OC(C)=O)C(=O)[C@@H]4[C@@H](OC(C)=O)[C@]3(O[C@@]4(C)COC(=O)c3ccccc31)[C@@]2(C)O ZINC000169303609 KD Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@@H](C)CC)nn3)CC2)n1 ZINC000169303668 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169303670 KD Annotated Mild COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@H]([C@H](OC)[C@H]13)[C@H]4N(C)C2)[C@H]5[C@H]6OC(=O)c1ccccc1 ZINC000169303881 KD Annotated Anodyne COC[C@@]12CC[C@H](OC)[C@]34[C@H]([C@@H]([C@H](OC)[C@H]13)[C@@]1(OC(C)=O)[C@@H](O)[C@H](OC)[C@@]3(O)C[C@@H]4[C@@H]1[C@H]3OC(=O)c1ccccc1)N(C)C2 ZINC000169303882 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000169303910 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@@H]1C[C@]2(OC(C)=O)[C@@H](OC)[C@H](OC(C)=O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(C)=O ZINC000169304075 KD 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](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@@H]4[C@H](O)OC[C@@]14[C@@H]32 ZINC000169304697 KD Annotated Anodyne C[C@@H](O/N=C1\[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@H](O)[C@H]2O[C@@H]12)c1cn([C@@H](CO)Cc2ccccc2)nn1 ZINC000169304976 KD Annotated Mild C[C@@H](O/N=C1/[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@H](O)[C@H]2O[C@@H]12)c1cn([C@@H](CO)Cc2ccccc2)nn1 ZINC000169304978 KD Annotated Mild C[C@H](O/N=C1\[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@H](O)[C@H]2O[C@@H]12)c1cn([C@@H](CO)Cc2ccccc2)nn1 ZINC000169304980 KD Annotated Mild C[C@H](O/N=C1/[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@H](O)[C@H]2O[C@@H]12)c1cn([C@@H](CO)Cc2ccccc2)nn1 ZINC000169304982 KD Annotated Mild CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)C[C@@]4(O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000169305015 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@@H]1C[C@]2(OC(C)=O)[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(C)=O ZINC000169305025 KD Annotated Anodyne C=C1/C=C\[C@H](OC(=O)CO)[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](CC(C)=O)[C@H]2OC(C)=O ZINC000169305389 KD Annotated Reactive C=C1/C=C/[C@H](OC(=O)CO)[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](CC(C)=O)[C@H]2OC(C)=O ZINC000169305391 KD Annotated Reactive C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O[C@@H]3O[C@@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]3NC(=O)OC(C)(C)C)[C@@H]2O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O ZINC000169305775 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O[C@@H]3O[C@@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]3NC(=O)OC(C)(C)C)[C@@H]2O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O ZINC000169305776 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@@H](NC(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O[C@@H]3O[C@@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]3NC(=O)OC(C)(C)C)[C@@H]2O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O ZINC000169305777 KD Annotated Anodyne C[C@H]1O[C@H](O[C@@H]2[C@@H](NC(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O[C@@H]3O[C@@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]3NC(=O)OC(C)(C)C)[C@@H]2O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O ZINC000169305778 KD Annotated Anodyne C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000169306066 KD Annotated Reactive C/C1=C\[C@@H](OC(=O)COCCOCCOCCOCCO)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 ZINC000169306332 KD Annotated Reactive C/C1=C/[C@@H](OC(=O)COCCOCCOCCOCCO)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 ZINC000169306334 KD Annotated Reactive C/C1=C/[C@@H](OC(=O)COCCOCCOCCOCCO)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 ZINC000169306336 KD Annotated Reactive C=C1/C=C\[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@]1(CO1)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000169306619 KD Annotated Reactive C=C1/C=C/[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@]1(CO1)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000169306620 KD Annotated Reactive CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(OC)cc1 ZINC000169306736 KD Annotated Anodyne in-vitro COc1ccc(N2CC(=O)N(Cc3cc4cnc(C(=O)N[C@H](C#N)CCCCN)nc4n3C)C2=O)cc1 ZINC000169306936 KD Annotated Mild CC(=O)COc1ccc(N2CC(=O)N(Cc3cc4cnc(C(=O)N[C@H](C#N)CCCCN)nc4n3C)C2=O)cc1 ZINC000169306948 KD Annotated Mild Cn1c(CN2C(=O)CN(c3ccc(OCC#N)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169306953 KD Annotated Mild Cn1c(CN2C(=O)CN(c3ccc(OCc4ccncc4)c(C(N)=O)c3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169307600 KD 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](CCOC(C)=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169307694 KD 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](CCOC(C)=O)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169307696 KD 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](CCOC(C)=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169307698 KD 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](CCOC(C)=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169307699 KD Annotated Mild Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccc(C(=O)O)cc1Cl)C(S(=O)(=O)O)=C2 ZINC000169307964 KD Annotated Mild Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1c(O)c(F)c(C(=O)O)c(F)c1F)C(S(=O)(=O)O)=C2 ZINC000169307967 KD Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO ZINC000169308249 KD Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO ZINC000169308250 KD Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO ZINC000169308252 KD Annotated Mild CC[C@H]1C[C@@H](C)C(=O)/C=C\C(C)=C/[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O ZINC000169308311 KD Annotated Mild CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C\[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O ZINC000169308312 KD Annotated Mild CC[C@H]1C[C@@H](C)C(=O)/C=C\C(C)=C\[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O ZINC000169308314 KD 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(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308363 KD 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(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308364 KD 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(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308366 KD 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(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169308368 KD Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN)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 ZINC000169308802 KD Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN)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 ZINC000169308804 KD Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN)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 ZINC000169308805 KD Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN)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 ZINC000169308807 KD Annotated Mild CO[C@H]1/C=C\C(=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](N(C)C)[C@H]1O ZINC000169309180 KD Annotated Mild CO[C@@H]1[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@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169309285 KD 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(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169309562 KD Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@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 ZINC000169309939 KD Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@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 ZINC000169309941 KD Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@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 ZINC000169309942 KD Annotated Mild CC[C@H](C)C(=O)O[C@@H]1[C@H](O)[C@@H]2[C@H](CN3C[C@@H](C)CC[C@@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H](OC(=O)[C@](C)(O)CC)CC[C@@]3(C)[C@H]5[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4[C@@]21O ZINC000169309976 KD Annotated Anodyne COc1cccc2c1C(=O)c1cc3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](I)[C@@H](C)O1 ZINC000169310249 KD Annotated Reactive COc1cccc2c1C(=O)c1cc3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](I)[C@@H](C)O1 ZINC000169310251 KD Annotated Reactive Cn1c2c(c(=O)n(C)c1=O)[C@]1(C(=O)N(Cc3cn(-c4ccc(Br)cc4)nn3)c3ccccc31)C(C#N)=C(N)O2 ZINC000169310547 KD Annotated Reactive Cn1c2c(c(=O)n(C)c1=O)[C@@]1(C(=O)N(Cc3cn(-c4ccc(Br)cc4)nn3)c3ccccc31)C(C#N)=C(N)O2 ZINC000169310548 KD 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](CCO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO ZINC000169310783 KD 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)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO ZINC000169310784 KD 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)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO ZINC000169310787 KD Annotated Mild CCOC(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)OCOC(=O)C(C)C)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000169311178 KD Annotated Anodyne CCOC(=O)OCOC(=O)NC[C@@H]1OCC[C@H]1SC1=C(C(=O)OCOC(=O)C(C)C)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000169311180 KD Annotated Anodyne CCOC(=O)OCOC(=O)NC[C@@H]1OCC[C@@H]1SC1=C(C(=O)OCOC(=O)C(C)C)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000169311182 KD Annotated Anodyne O=C1C(=O)[C@H](Nc2ccncc2)[C@@H]1NCCCCCCS(=O)(=O)N(CCCN1CCOCC1)Cc1cccnc1 ZINC000169311303 KD Annotated Clean O=C1C(=O)[C@H](Nc2ccncc2)[C@H]1NCCCCCCS(=O)(=O)N(CCCN1CCOCC1)Cc1cccnc1 ZINC000169311305 KD Annotated Clean CSCC[C@@H]1NC(=O)C[C@H]2/C=C\CCSSC[C@@H](NC1=O)C(=O)N[C@@H](C(C)C)[C@H](O)CC(=O)O2 ZINC000169311655 KD Annotated Reactive CSCC[C@H]1NC(=O)C[C@H]2/C=C\CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O2 ZINC000169311659 KD Annotated Reactive CO[C@H]1[C@@H](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(=O)[C@H](C(C)C)[C@@]34C(=O)O)O[C@@H]1C ZINC000169311933 KD Annotated Mild CO[C@H]1[C@@H](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(=O)[C@@H](C(C)C)[C@@]34C(=O)O)O[C@@H]1C ZINC000169311934 KD Annotated Mild C=CC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CCN(CCOCCOCCOCCOC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)CC3)nc2OC)n1 ZINC000169312698 KD Annotated Anodyne C=CC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OCCOCCOCCOCCOC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)n1 ZINC000169312700 KD Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169313351 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@H](N)CC(C)C)nn3)CC2)n1 ZINC000169313354 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169313356 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169313358 KD Annotated Mild COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC(C)(C)C)C3=N1 ZINC000169313782 KD Annotated Clean COc1ccc(COC(=O)N/N=C2/C[C@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccc6c(c5)OCO6)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000169313828 KD Annotated Reactive COc1ccc(COC(=O)N/N=C2\C[C@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccc6c(c5)OCO6)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000169313830 KD Annotated Reactive O=C(N/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@@H]12)OCc1ccccc1 ZINC000169314098 KD Annotated Reactive O=C(N/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@@H]12)OCc1ccccc1 ZINC000169314099 KD Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC2CCCC2)C3=N1 ZINC000169314181 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000169314215 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)NCCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169315354 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)NCCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169315356 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)NCCOCCOCCO)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169315358 KD Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000169317104 KD Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000169317105 KD Annotated Clean COC(=O)c1ccc(O[P@@](=O)(N[C@@H](C)C(=O)OC)OC[C@@H]2C=C[C@@H](Cn3cc(C)c(=O)[nH]c3=O)O2)cc1 ZINC000169317225 KD Annotated Anodyne COC(=O)c1ccc(O[P@@](=O)(N[C@H](C)C(=O)OC)OC[C@@H]2C=C[C@@H](Cn3cc(C)c(=O)[nH]c3=O)O2)cc1 ZINC000169317226 KD Annotated Anodyne COC(=O)c1ccc(O[P@](=O)(N[C@H](C)C(=O)OC)OC[C@@H]2C=C[C@@H](Cn3cc(C)c(=O)[nH]c3=O)O2)cc1 ZINC000169317227 KD Annotated Anodyne C=C1[C@@H]([C@@]2(C)[C@@H](CC(=O)O)OC[C@]3(C)OC(=O)C[C@@H]32)[C@@H](O)[C@H](OC(=O)[C@@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](O)[C@H]3O[C@]132 ZINC000169317310 KD Annotated Mild C=C1[C@@H]([C@@]2(C)[C@@H](CC(=O)O)OC[C@]3(C)OC(=O)C[C@@H]32)[C@@H](O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](O)[C@H]3O[C@]132 ZINC000169317312 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NOS(=O)(=O)c1ccc(C)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000169317468 KD Annotated Mild C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3C(=O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5OC(=O)OCCC4=O)[C@@H]4[C@@](OC)(C(=O)OC)OC[C@@]14[C@@H]32 ZINC000169317485 KD 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](O)[C@H]3O[C@]132 ZINC000169317578 KD Annotated Mild 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](O)[C@H]3O[C@]132 ZINC000169317580 KD Annotated Mild COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C(C)=O)cc1 ZINC000169317587 KD Annotated Anodyne COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C(C)=O)cc1 ZINC000169317589 KD Annotated Anodyne COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C(C)=O)cc1 ZINC000169317592 KD Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3C(=O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OCC[C@@]54OC)[C@@H]4[C@@](OC)(C(=O)OC)OC[C@@]14[C@@H]32 ZINC000169317809 KD Annotated Anodyne C[C@@]12[C@H]3C[C@@H](O[C@@H]4[C@@H]5O[C@]5(C)CC[C@@]41COC(=O)[C@H]1O[C@]1(C)CCOC(=O)/C=C\C=C/C(=O)O3)[C@@]21CO1 ZINC000169318249 KD Annotated Anodyne C[C@@]12[C@H]3C[C@@H](O[C@@H]4[C@@H]5O[C@]5(C)CC[C@@]41COC(=O)[C@H]1O[C@]1(C)CCOC(=O)/C=C\C=C\C(=O)O3)[C@@]21CO1 ZINC000169318252 KD Annotated Anodyne C[C@@]12[C@H]3C[C@@H](O[C@@H]4[C@@H]5O[C@]5(C)CC[C@@]41COC(=O)[C@H]1O[C@]1(C)CCOC(=O)/C=C/C=C/C(=O)O3)[C@@]21CO1 ZINC000169318255 KD 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@@H](C)[C@@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000169318264 KD 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@@H](C)[C@@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000169318266 KD 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@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000169318318 KD 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@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000169318319 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169318434 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169318436 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C/C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169318437 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C/C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169318438 KD 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@H](C)NC(=O)[C@@H](N)CC(C)C)[C@H](O)[C@H](C)O1 ZINC000169319464 KD Annotated Clean O=C1NC(=O)[C@H]([C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(On3nnc4ccccc43)N3CCCCC3)O2)C=C1F ZINC000169320416 KD Annotated Anodyne O=C1NC(=O)[C@H]([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(On3nnc4ccccc43)N3CCCCC3)O2)C=C1F ZINC000169320418 KD Annotated Anodyne O=C1NC(=O)[C@H]([C@@H]2C[C@H](O)[C@@H](CO[P@](=O)(On3nnc4ccccc43)N3CCCCC3)O2)C=C1F ZINC000169320420 KD Annotated Anodyne O=C1NC(=O)[C@H]([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(On3nnc4ccccc43)N3CCCCC3)O2)C=C1F ZINC000169320421 KD Annotated Anodyne O=C1NC(=O)[C@@H]([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(On3nnc4ccccc43)N(CCBr)CCBr)O2)C=C1F ZINC000169320432 KD Annotated Reactive O=C1NC(=O)[C@H]([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(On3nnc4ccccc43)N(CCBr)CCBr)O2)C=C1F ZINC000169320434 KD Annotated Reactive O=C1NC(=O)[C@@H]([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(On3nnc4ccccc43)N(CCBr)CCBr)O2)C=C1F ZINC000169320437 KD Annotated Reactive O=C1NC(=O)[C@H]([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(On3nnc4ccccc43)N(CCBr)CCBr)O2)C=C1F ZINC000169320440 KD Annotated Reactive CN(CCBr)[P@@](=O)(OC[C@H]1O[C@@H]([C@@H]2C=C(F)C(=O)NC2=O)C[C@@H]1O)Oc1ccc([N+](=O)[O-])o1 ZINC000169320443 KD Annotated Reactive CN(CCBr)[P@](=O)(OC[C@H]1O[C@@H]([C@@H]2C=C(F)C(=O)NC2=O)C[C@@H]1O)Oc1ccc([N+](=O)[O-])o1 ZINC000169320445 KD Annotated Reactive C/C(=N\N1CCN(C)CC1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169320600 KD Annotated Mild C/C(=N\NC(=O)c1cccnc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169320638 KD Annotated Reactive C/C(=N\NC(=O)c1ccncc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169320640 KD Annotated Reactive CCCNC(=O)N/N=C(\C)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169320654 KD Annotated Reactive CO[C@]12[C@H]3N[C@@H]3CN1c1c(O)c(C)c(/N=C3\C=CC(=O)C(I)=C3)c(O)c1[C@@H]2COC(N)=O ZINC000169320693 KD Annotated Mild CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(/N=C4\C=CC(=O)C(I)=C4)c(C)c(O)c3N1C[C@@H]1N[C@H]12 ZINC000169320696 KD Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1c1c(O)c(C)c(/N=C3\C=CC(=O)C(I)=C3)c(O)c1[C@@H]2COC(N)=O ZINC000169320698 KD Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169320706 KD Annotated Mild CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000169320751 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000169320754 KD Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(I)c4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169321065 KD Annotated Mild CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(Nc3cccc(I)c3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169321066 KD Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(I)c4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169321068 KD Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(Nc3cccc(I)c3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169321070 KD Annotated Mild C=CCNC(=O)N/N=C(\C)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169321372 KD 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)=O)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169321490 KD 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)=O)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169321492 KD 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)=O)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169321494 KD 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)=O)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169321495 KD Annotated Mild CN(CCBr)[P@@](=O)(NC[C@@H]1O[C@@H]([C@@H]2C=C(F)C(=O)NC2=O)C[C@@H]1O)OCc1ccc([N+](=O)[O-])o1 ZINC000169321851 KD Annotated Reactive CN(CCBr)[P@](=O)(NC[C@@H]1O[C@@H]([C@@H]2C=C(F)C(=O)NC2=O)C[C@@H]1O)OCc1ccc([N+](=O)[O-])o1 ZINC000169321855 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(O)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000169323226 KD 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](O)[C@H](C)O3)[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]1O ZINC000169323297 KD Annotated Mild CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169323308 KD Annotated Mild CCC(=O)O[C@H]1/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H]1C ZINC000169323316 KD Annotated Mild COC(=O)[C@H](NC(=O)[C@@H](NC(=O)c1c2nc3c(C(=O)N[C@H](C(=O)N[C@@H](C(=O)OC)C(C)C)[C@@H](C)OC(C)=O)ccc(C)c3oc-2c(C)c(=O)c1N)[C@@H](C)OC(C)=O)C(C)C ZINC000169324049 KD Annotated Bother CC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000169324165 KD Annotated Clean CC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000169324168 KD Annotated Clean CC[C@@]1(O)C[C@H](O[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000169324172 KD Annotated Clean CC[C@@]1(O)C[C@H](O[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000169324174 KD Annotated Clean CC[C@@]1(O)C[C@H](O[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000169324179 KD Annotated Clean CC[C@@]1(O)C[C@H](O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000169324182 KD Annotated Clean CC[C@@]1(O)C[C@H](O[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000169324185 KD Annotated Clean C[C@@H]1CCOC(=O)/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169325800 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169325803 KD Annotated Anodyne CCCn1cc(C(=O)NCCC2CCN(S(=O)(=O)NC(=O)NC[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)c(=O)n(CC)c1=O ZINC000169326609 KD 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)NC[C@@H](O)CO)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000169327130 KD Annotated Anodyne C[C@H]1CCO[C@@H]([C@@H](C)O)/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169327242 KD Annotated Anodyne C[C@H]1CCO[C@@H]([C@@H](C)O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169327245 KD Annotated Anodyne C[C@H]1CCO[C@@H]([C@@H](C)O)/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169327248 KD Annotated Anodyne C[C@H]1CCO[C@@H]([C@@H](C)O)/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169327250 KD Annotated Anodyne N=c1ccn2c(n1)O[C@@H]1[C@H](OC(=O)CCNC(=O)c3ccccc3)[C@@H](COC(=O)CCNC(=O)c3ccccc3)O[C@H]12 ZINC000169330930 KD Annotated Anodyne CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O2 ZINC000169330948 KD Annotated Reactive CSCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)O2 ZINC000169330955 KD Annotated Reactive CN[C@@H]1[C@@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](OC)[C@@](C)(OC)[C@@H]3OC)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000169331242 KD Annotated Clean CN[C@H]1[C@@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](OC)[C@@](C)(OC)[C@@H]3OC)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000169331244 KD Annotated Clean CN[C@@H]1[C@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](OC)[C@@](C)(OC)[C@@H]3OC)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000169331245 KD Annotated Clean CN[C@H]1[C@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](OC)[C@@](C)(OC)[C@@H]3OC)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000169331247 KD Annotated Clean CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C\[C@H]([C@@H](C)O)OC[C@H](O)[C@@]5(C)O[C@@H]5C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000169331418 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/[C@H]([C@@H](C)O)OC[C@H](O)[C@@]5(C)O[C@@H]5C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000169331419 KD Annotated Anodyne C[C@@H]1CCO[C@@H]([C@@H](C)O)/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5C[C@]5(C)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169331422 KD Annotated Anodyne C[C@@H]1CCO[C@@H]([C@@H](C)O)/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5C[C@]5(C)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169331423 KD Annotated Anodyne CO[C@@H]1[C@H](O[C@@H]2C[C@@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@@H](O)[C@@H](N(C)C)[C@@H]2O)O[C@H](C)[C@@H](OC)[C@]1(C)OC ZINC000169331732 KD Annotated Clean CO[C@H]1[C@@H](C)O[C@@H](O[C@@H]2C[C@@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](OC)[C@@]1(C)OC ZINC000169331733 KD Annotated Clean CO[C@@H]1[C@H](O[C@@H]2C[C@@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@@H](O)[C@@H](N(C)C)[C@@H]2O)O[C@@H](C)[C@@H](OC)[C@]1(C)OC ZINC000169331734 KD Annotated Clean CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](OC)[C@@]1(C)OC ZINC000169331736 KD Annotated Clean CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C\[C@H]([C@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000169331812 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/[C@H]([C@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000169331814 KD Annotated Anodyne CCCCC[C@@H](O)[C@@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C\C=C/C=C\C=C/C=C(\C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H]1O ZINC000169331920 KD Annotated Anodyne CCCCC[C@@H](O)[C@@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C/C=C\C=C/C=C\C=C(/C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H]1O ZINC000169331921 KD Annotated Anodyne CCCCC[C@@H](O)[C@@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C\C=C\C=C/C=C\C=C(/C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H]1O ZINC000169331923 KD Annotated Anodyne CCCCC[C@@H](O)[C@@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C/C=C/C=C\C=C/C=C(\C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H]1O ZINC000169331924 KD Annotated Anodyne CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]3N(C)c4ccc(OC)cc4[C@@]23C[C@@H]1C(=O)OC ZINC000169332555 KD Annotated Clean CCOC(=O)c1cc(CN(CCCl)CCCl)nn1[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000169332964 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(CN2C(=O)C=CC2=O)cc1)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169333235 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(CN2C(=O)C=CC2=O)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169333238 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(CN2C(=O)C=CC2=O)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169333241 KD Annotated Reactive C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1 ZINC000169333267 KD Annotated Mild CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1=O)[C@]4(C)[C@]31CO1 ZINC000169333482 KD Annotated Mild CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1=O)[C@]4(C)[C@]31CO1 ZINC000169333484 KD Annotated Mild COC(=O)CC[C@H](NC(=O)Nc1ccc(/N=C/c2cnc3nc(NC(C)=O)[nH]c(=O)c3n2)cc1)C(=O)OC ZINC000169333679 KD Annotated Mild CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C\C=C/C(=O)OCC[C@@H](C)[C@@H](O)C(=O)OC[C@@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000169334398 KD Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C/C=C\C(=O)OCC[C@@H](C)[C@@H](O)C(=O)OC[C@@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000169334401 KD Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@@H](O)C(=O)OC[C@@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000169334403 KD Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C/C=C/C(=O)OCC[C@@H](C)[C@@H](O)C(=O)OC[C@@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000169334404 KD Annotated Anodyne CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2C[C@@H]3C[C@@H]2CN3c2nccc(C(F)(F)F)n2)C1 ZINC000169334861 KD Annotated Anodyne CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2C[C@@H]3C[C@@H]2CN3c2nccc(C(F)(F)F)n2)C1 ZINC000169334863 KD Annotated Anodyne CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2C[C@@H]3C[C@@H]2CN3c2nccc(C(F)(F)F)n2)C1 ZINC000169334866 KD Annotated Anodyne CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2C[C@@H]3C[C@@H]2CN3c2nccc(C(F)(F)F)n2)C1 ZINC000169334869 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H](Br)[C@](C)(O)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169334933 KD Annotated Reactive C[C@@H]1CCOC(=O)/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H](Br)[C@](C)(O)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169334937 KD Annotated Reactive CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C\[C@H]([C@@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000169335290 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/[C@H]([C@@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000169335293 KD Annotated Anodyne O=C1[C@H]2O[C@H](OCCC/C=C\CCCO[C@H]3O[C@H](C(=O)N(Cc4cnc5ccccc5n4)Cc4ccc(cc4)CN1Cc1cnc4ccccc4n1)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O ZINC000169335465 KD Annotated Anodyne O=C1[C@H]2O[C@H](OCCC/C=C/CCCO[C@H]3O[C@H](C(=O)N(Cc4cnc5ccccc5n4)Cc4ccc(cc4)CN1Cc1cnc4ccccc4n1)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O ZINC000169335467 KD Annotated Anodyne CC(=O)C1=C(O)/C(=C(\O)Nc2cccc(N/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)C(=O)OC1=O ZINC000169336544 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](O)[C@H](O)[C@@H](C)O1 ZINC000169337506 KD 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](O)[C@@H](C)O1 ZINC000169337508 KD Annotated Clean CCCCCCCCCCCC(=O)NCC(=O)N[C@H]1[C@H](C)O[C@H](Nc2ncnc3[nH]cnc23)[C@@H](O)[C@@H]1O ZINC000169338179 KD Annotated Mild C[C@@H]1CCO[C@@H]([C@@H](C)O)/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169338296 KD Annotated Anodyne C[C@@H]1CCO[C@@H]([C@@H](C)O)/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169338299 KD Annotated Anodyne O=C1NCCCN2CCN(CCCn3c(=O)c4ccc5c(=O)n(c(=O)c6ccc(c3=O)c4c56)CCCN3CCN(CCCNC(=O)c4ccc1cc4)CC3)CC2 ZINC000169338567 KD Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C(C)C)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000169339650 KD Annotated Clean COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1 ZINC000169340442 KD Annotated Clean C[C@@H]1CCO[C@@H]([C@@H](C)O)/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169340446 KD Annotated Anodyne C[C@@H]1CCO[C@@H]([C@@H](C)O)/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169340449 KD Annotated Anodyne C[C@@H]1CCO[C@@H]([C@@H](C)O)/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169340451 KD Annotated Anodyne COC(=O)[C@]12OC[C@]34[C@@H]([C@@H](O)[C@@H]1O)[C@]1(C)CC(=O)C(O)=C(C)[C@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@H]24 ZINC000169341310 KD Annotated Mild COC(=O)[C@@]12OC[C@]34[C@@H]([C@@H](O)[C@@H]1O)[C@]1(C)CC(=O)C(O)=C(C)[C@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@H]24 ZINC000169341312 KD Annotated Mild COC(=O)[C@]12OC[C@@]34[C@@H]([C@@H](O)[C@@H]1O)[C@]1(C)CC(=O)C(O)=C(C)[C@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@@H]42 ZINC000169341313 KD Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@@H]([C@@H](O)[C@@H]1O)[C@]1(C)CC(=O)C(O)=C(C)[C@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@H]24 ZINC000169341315 KD Annotated Mild O=C(NC[C@@H]1C[C@@H]2CC[C@@H]1O2)NS(=O)(=O)N1CCC(CCNC(=O)C2Oc3ccccc3O2)CC1 ZINC000169341555 KD Annotated Anodyne C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(CC=C)c4ccccc4[C@@]23C[C@@H]1C(=O)OC ZINC000169341925 KD Annotated Mild COc1ccc(COC(=O)N/N=C2/C[C@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C[C@@H]5CCCO5)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000169342086 KD Annotated Reactive COc1ccc(COC(=O)N/N=C2\C[C@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C[C@@H]5CCCO5)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000169342088 KD Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NCCBr)C3=N1 ZINC000169342223 KD Annotated Reactive CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000169342547 KD Annotated Anodyne CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000169342549 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000169342551 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000169342552 KD Annotated Anodyne CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000169343130 KD Annotated Anodyne CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000169343131 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000169343133 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000169343136 KD 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)C)[C@@H](O)[C@@H](C)O1 ZINC000169343420 KD 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](N(C)C)[C@@H](O)[C@@H](C)O1 ZINC000169343421 KD 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](N(C)C)[C@@H](O)[C@@H](C)O1 ZINC000169343422 KD Annotated Clean O=C(NC[C@@H]1C[C@@H]2CC[C@@H]1O2)NS(=O)(=O)N1CCC(CCNC(=O)c2cccc3c2OCCO3)CC1 ZINC000169343427 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@@]23CC[C@@]4(C)O[C@@H]4[C@@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@@]21CO1 ZINC000169343651 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@@]23CC[C@@]4(C)O[C@@H]4[C@@H]2O[C@@H]2C[C@@H](OC(=O)/C=C/C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@@]21CO1 ZINC000169343653 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@@]23CC[C@@]4(C)O[C@@H]4[C@@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@@]21CO1 ZINC000169343655 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@@]23CC[C@@]4(C)O[C@@H]4[C@@H]2O[C@@H]2C[C@@H](OC(=O)/C=C/C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@@]21CO1 ZINC000169343657 KD Annotated Anodyne C[C@H]1NC(=O)C[C@@]2([C@@](C)(O)C(=O)O)CC[C@@](C)(n3cnc4nc(N)nc(O)c43)[C@@H](S2)[C@@H](O)C(=O)/C=C\C=C/c2csc1n2 ZINC000169344354 KD Annotated Mild C[C@H]1NC(=O)C[C@@]2([C@@](C)(O)C(=O)O)CC[C@@](C)(n3cnc4nc(N)nc(O)c43)[C@@H](S2)[C@@H](O)C(=O)/C=C\C=C\c2csc1n2 ZINC000169344357 KD Annotated Mild C[C@H]1NC(=O)C[C@@]2([C@@](C)(O)C(=O)O)CC[C@@](C)(n3cnc4nc(N)nc(O)c43)[C@@H](S2)[C@@H](O)C(=O)/C=C/C=C/c2csc1n2 ZINC000169344360 KD Annotated Mild CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C\[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O ZINC000169344667 KD Annotated Reactive CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000169344697 KD Annotated Anodyne CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000169344699 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000169344700 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000169344702 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000169345330 KD Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(CCc5ccc(NC6=C(C)C(=O)C7=C(C6=O)[C@@H](COC(N)=O)[C@@]6(OC)[C@H]8N[C@H]8CN76)cc5)cc4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000169346047 KD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(Oc5ccc(NC6=C(C)C(=O)C7=C(C6=O)[C@@H](COC(N)=O)[C@@]6(OC)[C@H]8N[C@H]8CN76)cc5)cc4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000169347016 KD Annotated Mild CNC1=C2NC(=O)[C@@](C)(NC)CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O ZINC000169347167 KD Annotated Mild CNC1=C2NC(=O)[C@](C)(NC)CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O ZINC000169347169 KD Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCCCO)=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 ZINC000169347207 KD Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCCN2CCOCC2)=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 ZINC000169347215 KD Annotated Mild N#Cc1cc([C@@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@H](C(=O)O)[C@H](/C=C/C[n+]4cccc5ccsc54)CS[C@H]23)c2csc(N)n2)C(=O)O)cc(O)c1O ZINC000169347469 KD Annotated Mild N#Cc1cc([C@@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@H](C(=O)O)[C@@H](/C=C/C[n+]4cccc5ccsc54)CS[C@H]23)c2csc(N)n2)C(=O)O)cc(O)c1O ZINC000169347470 KD Annotated Mild N#Cc1cc([C@@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)[C@H](/C=C/C[n+]4cccc5ccsc54)CS[C@H]23)c2csc(N)n2)C(=O)O)cc(O)c1O ZINC000169347472 KD Annotated Mild N#Cc1cc([C@@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@H](/C=C/C[n+]2cccc4ccsc42)[C@@H]3C(=O)O)c2csc(N)n2)C(=O)O)cc(O)c1O ZINC000169347474 KD Annotated Mild CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCCN2CCN(C)CC2)=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 ZINC000169347968 KD Annotated Mild COc1cc(COC(=O)NCC(=O)[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)cc(OC)c1OC(=O)CCOCCOCCO ZINC000169348103 KD Annotated Clean COc1cc(COC(=O)NCC(=O)[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)cc(OC)c1OC(=O)CCOCCOCCO ZINC000169348104 KD Annotated Clean COc1cc(COC(=O)NCC(=O)[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)cc(OC)c1OC(=O)CCOCCOCCO ZINC000169348107 KD Annotated Clean COc1cc(COC(=O)NCC(=O)[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)cc(OC)c1OC(=O)CCOCCOCCO ZINC000169348108 KD Annotated Clean COCCN(C[C@@H](O)CN1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C ZINC000169348394 KD Annotated Anodyne COCCN(C[C@H](O)CN1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C ZINC000169348395 KD Annotated Anodyne Cc1c(-c2ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c2)[nH]c2ccc(OCCOS(=O)(=O)O)cc12 ZINC000169348630 KD Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C ZINC000169348740 KD Annotated Anodyne C#CCCOC(=O)N1C2=NC3=C(C(=O)N(Cc4ccc5c(c4)OCO5)C3=O)[C@@H]3N(C)c4ccccc4[C@@]23C[C@@H]1CO ZINC000169350250 KD Annotated Mild C#CCCOC(=O)N1C2=NC3=C(C(=O)N(Cc4ccc5c(c4)OCO5)C3=O)[C@H]3N(C)c4ccccc4[C@@]23C[C@@H]1CO ZINC000169350253 KD Annotated Mild COC(=O)CCC(=O)N1C2=NC3=C(C(=O)N(Cc4ccc5c(c4)OCO5)C3=O)[C@@H]3N(C)c4ccccc4[C@@]23C[C@@H]1CO ZINC000169351087 KD Annotated Anodyne COC(=O)CCC(=O)N1C2=NC3=C(C(=O)N(Cc4ccc5c(c4)OCO5)C3=O)[C@H]3N(C)c4ccccc4[C@@]23C[C@@H]1CO ZINC000169351089 KD Annotated Anodyne CCN[C@@H]1CO[C@@H](O[C@H]2[C@@H](OC)O[C@H](C)[C@H](NO[C@@H]3C[C@@H](O)[C@@H](SC(=O)c4c(C)c(Cl)c(O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC ZINC000169351101 KD Annotated Anodyne CCN[C@H]1CO[C@@H](O[C@H]2[C@@H](OC)O[C@H](C)[C@H](NO[C@@H]3C[C@@H](O)[C@@H](SC(=O)c4c(C)c(Cl)c(O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC ZINC000169351103 KD Annotated Anodyne CCN[C@@H]1CO[C@H](O[C@H]2[C@@H](OC)O[C@H](C)[C@H](NO[C@@H]3C[C@@H](O)[C@@H](SC(=O)c4c(C)c(Cl)c(O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC ZINC000169351105 KD Annotated Anodyne CCN[C@H]1CO[C@H](O[C@H]2[C@@H](OC)O[C@H](C)[C@H](NO[C@@H]3C[C@@H](O)[C@@H](SC(=O)c4c(C)c(Cl)c(O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC ZINC000169351106 KD Annotated Anodyne COc1ccc(C(=O)OC[C@@]2(O)C(=O)[C@H]3C=C[C@@H]2[C@H]2[C@@H]3C=CC(=O)[C@]2(O)COC(=O)c2ccc(OC)cc2)cc1 ZINC000169351891 KD Annotated Mild CCOC(=O)Cn1nc(-n2cc(Cn3c(N)nc(C(F)(F)F)cc3=O)nn2)c2ccc(C(F)(F)F)nc21 ZINC000169351928 KD 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](O)[C@@H](O)[C@@H](C)O1 ZINC000169351952 KD 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](O)[C@@H](C)O1 ZINC000169351954 KD 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](O)[C@@H](C)O1 ZINC000169351956 KD 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](O)[C@@H](C)O1 ZINC000169351958 KD Annotated Clean COc1ccc(C[C@@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000169352296 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000169352298 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000169352301 KD Annotated Anodyne C=C1[C@H](O)[C@]23CC[C@@H]4[C@H](C(=O)O)C[C@H](O[C@@H]5O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@]4(C)[C@@H]2CC[C@@H]1C3 ZINC000169353563 KD Annotated Mild COc1ccc(C[C@@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@@H]3O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000169354258 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@@H]3O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000169354259 KD Annotated Anodyne N[C@H]1CC/C=C\CC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O ZINC000169354267 KD Annotated Anodyne 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](O)[C@@H](C)C[C@@H]24)[C@@H]3O)[C@H]1OC(C)=O ZINC000169354346 KD Annotated Mild CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@@H]1CCC[C@@H](C(=O)O)C1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000169354718 KD Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@@H]1CCC[C@@H](C(=O)O)C1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000169354719 KD Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@H]1CCC[C@@H](C(=O)O)C1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000169354720 KD Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@H]1CCC[C@@H](C(=O)O)C1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000169354721 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]2O)[C@@H](OC(=O)[C@@H]2CC[C@@H]3[C@@H](C2)O[C@@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@@]32CO2)O[C@@H](C)[C@H]1O ZINC000169354765 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]2O)[C@@H](OC(=O)[C@@H]2CC[C@@H]3[C@@H](C2)O[C@@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@@]32CO2)O[C@@H](C)[C@H]1O ZINC000169354766 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@H]2O)[C@@H](OC(=O)[C@@H]2CC[C@@H]3[C@@H](C2)O[C@@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@@]32CO2)O[C@@H](C)[C@H]1O ZINC000169354768 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)[C@@H](OC(=O)[C@@H]2CC[C@@H]3[C@@H](C2)O[C@@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@@]32CO2)O[C@@H](C)[C@H]1O ZINC000169354769 KD Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C\C=C/[C@@H]([C@@H](C)O)OC[C@@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000169354833 KD Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C/C=C\[C@@H]([C@@H](C)O)OC[C@@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000169354834 KD Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C\C=C\[C@@H]([C@@H](C)O)OC[C@@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000169354835 KD Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C/C=C/[C@@H]([C@@H](C)O)OC[C@@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000169354836 KD Annotated Anodyne COc1ccc(C(=O)O[C@@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@@]3(C[C@@]3(O)[C@@H]6CN7C[C@@H](C)CC[C@@H]7[C@@](C)(O)[C@@]6(O)[C@H](O)C[C@@]53O)O[C@@]42O)cc1OC ZINC000169354929 KD Annotated Anodyne COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@@]3(C[C@@]3(O)[C@@H]6CN7C[C@@H](C)CC[C@@H]7[C@@](C)(O)[C@@]6(O)[C@H](O)C[C@@]53O)O[C@]24O)cc1OC ZINC000169354931 KD Annotated Anodyne COc1ccc(C(=O)O[C@@H]2CC[C@@]3(C)[C@H]4CC[C@H]5[C@@]3(C[C@@]3(O)[C@@H]6CN7C[C@@H](C)CC[C@@H]7[C@@](C)(O)[C@@]6(O)[C@H](O)C[C@@]53O)O[C@]24O)cc1OC ZINC000169354933 KD Annotated Anodyne COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@H]4CC[C@H]5[C@@]3(C[C@@]3(O)[C@@H]6CN7C[C@@H](C)CC[C@@H]7[C@@](C)(O)[C@@]6(O)[C@H](O)C[C@@]53O)O[C@]24O)cc1OC ZINC000169354934 KD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1 ZINC000169355455 KD Annotated Clean COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@]23C[C@@H](C(=O)OC)N(C(=O)NCCBr)C3=N1 ZINC000169355458 KD Annotated Reactive CC[C@H]1OC(=O)C[C@]2(O)[C@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]3O)[C@H](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)[C@H]2C=O ZINC000169355969 KD Annotated Mild CC[C@H]1OC(=O)C[C@]2(O)[C@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]3O)[C@H](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)[C@H]2C=O ZINC000169355970 KD Annotated Mild CC[C@H]1OC(=O)C[C@]2(O)[C@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]3O)[C@H](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)[C@H]2C=O ZINC000169355971 KD Annotated Mild CC[C@H]1OC(=O)C[C@]2(O)[C@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]3O)[C@H](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)[C@H]2C=O ZINC000169355972 KD Annotated Mild O=C(N[C@@]12[C@H]3[C@H]4[C@H]5[C@@H]([C@@H]51)[C@@](Br)([C@H]32)C41OCCO1)N[C@@]12[C@H]3[C@H]4[C@H]5[C@@H]([C@@H]51)[C@@](Br)([C@H]32)C41OCCO1 ZINC000169355983 KD Annotated Anodyne O=C(N[C@]12[C@H]3[C@H]4[C@H]5[C@@H]([C@@H]51)[C@@](Br)([C@H]32)C41OCCO1)N[C@@]12[C@H]3[C@H]4[C@H]5[C@@H]([C@@H]51)[C@@](Br)([C@H]32)C41OCCO1 ZINC000169355984 KD Annotated Anodyne O=C(N[C@@]12[C@H]3[C@@H]4[C@@H]3[C@@]3(Br)[C@@H]1[C@@H]2[C@@H]4C31OCCO1)N[C@@]12[C@H]3[C@H]4[C@H]5[C@@H]([C@@H]51)[C@@](Br)([C@H]32)C41OCCO1 ZINC000169355985 KD Annotated Anodyne O=C(N[C@]12[C@H]3[C@@H]4[C@@H]3[C@@]3(Br)[C@@H]1[C@@H]2[C@@H]4C31OCCO1)N[C@@]12[C@H]3[C@H]4[C@H]5[C@@H]([C@@H]51)[C@@](Br)([C@H]32)C41OCCO1 ZINC000169355986 KD Annotated Anodyne C[C@H]1CCC/C=C\C=C/[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](OC(=O)CCC(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169356268 KD Annotated Anodyne C[C@H]1CCC/C=C/C=C\[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](OC(=O)CCC(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169356269 KD Annotated Anodyne C[C@H]1CCC/C=C\C=C\[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](OC(=O)CCC(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169356270 KD Annotated Anodyne C[C@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](OC(=O)CCC(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169356271 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\O)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169356384 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N\O)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169356385 KD Annotated Mild C[C@@H]1CCOC(=O)/C=C\C=C/C(=O)O[C@@H]2C[C@@H]3O[C@@H]4[C@@H]5O[C@@]5(C)CC[C@@]4(COC(=O)[C@@H]1O)[C@@]2(C)[C@@]31CO1 ZINC000169356390 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3O[C@@H]4[C@@H]5O[C@@]5(C)CC[C@@]4(COC(=O)[C@@H]1O)[C@@]2(C)[C@@]31CO1 ZINC000169356391 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C\C=C\C(=O)O[C@@H]2C[C@@H]3O[C@@H]4[C@@H]5O[C@@]5(C)CC[C@@]4(COC(=O)[C@@H]1O)[C@@]2(C)[C@@]31CO1 ZINC000169356392 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C/C(=O)O[C@@H]2C[C@@H]3O[C@@H]4[C@@H]5O[C@@]5(C)CC[C@@]4(COC(=O)[C@@H]1O)[C@@]2(C)[C@@]31CO1 ZINC000169356393 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000169356582 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000169356583 KD Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(=O)/C=C/c4ccc(O)cc4)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H]2O)ccc1O ZINC000169356745 KD Annotated Anodyne C[C@@H](CCCCCCCCCO)CCCCCCCCOC[C@@H](CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N ZINC000169356746 KD Annotated Anodyne C[C@@H](CCCCCCCCCO)CCCCCCCCOC[C@H](CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N ZINC000169356747 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\CC[C@]5(C(=O)CO)OCC/C(=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5O ZINC000169356797 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/CC[C@]5(C(=O)CO)OCC/C(=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5O ZINC000169356799 KD Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](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 ZINC000169357189 KD Annotated Clean C=C1[C@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O ZINC000169357276 KD Annotated Mild C=C1C[C@]23[C@@H](O)[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46[C@@H]([C@@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)c1ccccc1)[C@H]36)N(C)C5 ZINC000169357277 KD Annotated Mild C=C1[C@@H]2O[C@@H]2[C@@H](O)[C@@H](C)C(=O)O[C@@H](CCCC)[C@@H](O)CC[C@@H](O)C[C@H]2CC[C@@H](O)[C@@](O)(O2)[C@H](O)C/C(C)=C\[C@@H](C)C(=O)C[C@H]1O ZINC000169357376 KD Annotated Mild C=C1[C@@H]2O[C@@H]2[C@@H](O)[C@@H](C)C(=O)O[C@@H](CCCC)[C@@H](O)CC[C@@H](O)C[C@H]2CC[C@@H](O)[C@@](O)(O2)[C@H](O)C/C(C)=C/[C@@H](C)C(=O)C[C@H]1O ZINC000169357377 KD Annotated Mild C=C1[C@@H]2O[C@@H]2[C@@H](O)[C@@H](C)C(=O)O[C@@H](CCCC)[C@@H](O)CC[C@@H](O)C[C@H]2CC[C@@H](O)[C@@](O)(O2)[C@H](O)C/C(C)=C\[C@H](C)C(=O)C[C@H]1O ZINC000169357378 KD Annotated Mild C=C1[C@@H]2O[C@@H]2[C@@H](O)[C@@H](C)C(=O)O[C@@H](CCCC)[C@@H](O)CC[C@@H](O)C[C@H]2CC[C@@H](O)[C@@](O)(O2)[C@H](O)C/C(C)=C/[C@H](C)C(=O)C[C@H]1O ZINC000169357379 KD 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]4C[C@H](O)[C@H](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 ZINC000169357453 KD Annotated Clean O=C(O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O)c(CCC(=O)O)c2CC(=O)O)c1CC(=O)O ZINC000169357694 KD Annotated Anodyne C[C@H]1CCO[C@@H]([C@@H](C)O)/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169357804 KD Annotated Anodyne C[C@H]1CCO[C@@H]([C@@H](C)O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169357805 KD Annotated Anodyne C[C@H]1CCO[C@@H]([C@@H](C)O)/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169357806 KD Annotated Anodyne C[C@H]1CCO[C@@H]([C@@H](C)O)/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169357807 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccc(=O)n(C)c1)[C@@H]2OC(C)=O)[C@@]4(C)O ZINC000169357918 KD Annotated Anodyne CC(=O)O[C@@H]1C/C(C)=C/[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@H]1OC(C)=O ZINC000169357976 KD Annotated Anodyne C=C1/C=C\[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[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000169358119 KD Annotated Reactive CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccc(=O)n(C)c1)[C@@H]2OC(=O)c1ccccc1)[C@@]4(C)O ZINC000169358144 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@@H](CC(C)C)NC(C)=O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169358400 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CC(C)C)NC(C)=O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169358402 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CC(C)C)NC(C)=O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169358405 KD Annotated Clean C[C@H](O)[C@H]1/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@H]5C[C@@]5(C)CC[C@]4(COC(=O)[C@H]4O[C@]4(C)[C@@H](O)CO1)[C@]2(C)[C@]31CO1 ZINC000169358464 KD Annotated Anodyne C[C@H](O)[C@H]1/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@H]5C[C@@]5(C)CC[C@]4(COC(=O)[C@H]4O[C@]4(C)[C@@H](O)CO1)[C@]2(C)[C@]31CO1 ZINC000169358465 KD Annotated Anodyne C[C@H](O)[C@H]1/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@H]5C[C@@]5(C)CC[C@]4(COC(=O)[C@H]4O[C@]4(C)[C@@H](O)CO1)[C@]2(C)[C@]31CO1 ZINC000169358467 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@@H](OCCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169358549 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2[C@@H](OCCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169358550 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2[C@@H](OCCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169358551 KD Annotated Anodyne C[C@H]1O[C@H](O[C@H]2[C@@H](OCCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169358552 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5C[C@]5(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169358558 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5C[C@]5(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169358559 KD Annotated Anodyne CN[C@H]1[C@@H](O[C@@H]2/C3=C\C#C[C@H]4O[C@@]4([C@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2cccc3c(C)cc(OC)cc23)O[C@H](C)[C@H](O)[C@@H]1O ZINC000169358631 KD Annotated Mild CN[C@H]1[C@@H](O[C@@H]2/C3=C/C#C[C@H]4O[C@@]4([C@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2cccc3c(C)cc(OC)cc23)O[C@H](C)[C@H](O)[C@@H]1O ZINC000169358632 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccccc1OC(=O)NCCOCCOCCO)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169358758 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccccc1OC(=O)NCCOCCOCCO)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169358759 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccccc1OC(=O)NCCOCCOCCO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169358760 KD Annotated Clean COC(=O)[C@@]12O[C@@H]1C(=O)C[C@]1(O)[C@H]3CC[C@]4(C)[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COCC=C[C@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C ZINC000169359472 KD Annotated Anodyne COC(=O)[C@@]12O[C@@H]1C(=O)C[C@]1(O)[C@H]3CC[C@@]4(C)[C@@H]5C=CCOC[C@]5([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C ZINC000169359473 KD Annotated Anodyne COC(=O)[C@@]12O[C@@H]1C(=O)C[C@]1(O)[C@@H]3CC[C@]4(C)[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COCC=C[C@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C ZINC000169359474 KD Annotated Anodyne COC(=O)[C@@]12O[C@@H]1C(=O)C[C@]1(O)[C@@H]3CC[C@@]4(C)[C@@H]5C=CCOC[C@]5([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C ZINC000169359475 KD Annotated Anodyne CCN[C@@H]1CO[C@@H](O[C@H]2[C@@H](OC)O[C@H](C)[C@H](NO[C@@H]3C[C@@H](O)[C@@H](SC(=O)c4c(C)c(Br)c(O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC ZINC000169359637 KD Annotated Anodyne CCN[C@H]1CO[C@@H](O[C@H]2[C@@H](OC)O[C@H](C)[C@H](NO[C@@H]3C[C@@H](O)[C@@H](SC(=O)c4c(C)c(Br)c(O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC ZINC000169359638 KD Annotated Anodyne CCN[C@@H]1CO[C@H](O[C@H]2[C@@H](OC)O[C@H](C)[C@H](NO[C@@H]3C[C@@H](O)[C@@H](SC(=O)c4c(C)c(Br)c(O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC ZINC000169359639 KD Annotated Anodyne CCN[C@H]1CO[C@H](O[C@H]2[C@@H](OC)O[C@H](C)[C@H](NO[C@@H]3C[C@@H](O)[C@@H](SC(=O)c4c(C)c(Br)c(O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC ZINC000169359640 KD Annotated Anodyne N#Cc1sc([C@@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@H](C(=O)O)[C@H](/C=C/C[n+]4cccc5ccccc54)CS[C@H]23)c2csc(N)n2)C(=O)O)c(O)c1O ZINC000169359723 KD Annotated Mild N#Cc1sc([C@@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@H](C(=O)O)[C@@H](/C=C/C[n+]4cccc5ccccc54)CS[C@H]23)c2csc(N)n2)C(=O)O)c(O)c1O ZINC000169359724 KD Annotated Mild N#Cc1sc([C@@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)[C@H](/C=C/C[n+]4cccc5ccccc54)CS[C@H]23)c2csc(N)n2)C(=O)O)c(O)c1O ZINC000169359725 KD Annotated Mild N#Cc1sc([C@@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@H](/C=C/C[n+]2cccc4ccccc42)[C@@H]3C(=O)O)c2csc(N)n2)C(=O)O)c(O)c1O ZINC000169359726 KD Annotated Mild C[C@H]1CCOC(=O)/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169359777 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169359778 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169359779 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169359863 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169359865 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169359868 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169359869 KD Annotated Anodyne CN[C@@H]1[C@H](O[C@@H]2/C3=C\C#C[C@H]4O[C@@]4([C@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2c(O)ccc3c(OC)cc(OC)cc23)O[C@@H](C)[C@@H](O)[C@H]1O ZINC000169359952 KD Annotated Mild CN[C@@H]1[C@H](O[C@@H]2/C3=C/C#C[C@H]4O[C@@]4([C@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2c(O)ccc3c(OC)cc(OC)cc23)O[C@@H](C)[C@@H](O)[C@H]1O ZINC000169359953 KD Annotated Mild CN[C@H]1[C@H](O)[C@H](O)[C@H](C)O[C@@H]1O[C@@H]1/C2=C\C#C[C@H]3O[C@@]3([C@H]3COC(=O)O3)C#CC2=C[C@H]1OC(=O)c1c(O)ccc2c(OC)cc(OC)cc12 ZINC000169359954 KD Annotated Mild CN[C@H]1[C@H](O)[C@H](O)[C@H](C)O[C@@H]1O[C@@H]1/C2=C/C#C[C@H]3O[C@@]3([C@H]3COC(=O)O3)C#CC2=C[C@H]1OC(=O)c1c(O)ccc2c(OC)cc(OC)cc12 ZINC000169359955 KD 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)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 ZINC000169360022 KD 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)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 ZINC000169360024 KD 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)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 ZINC000169360025 KD 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)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 ZINC000169360027 KD Annotated Mild COC[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O[C@@H]3O[C@@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]3NC(=O)OC(C)(C)C)[C@@H]2O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O ZINC000169360239 KD Annotated Anodyne COC[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O[C@@H]3O[C@@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]3NC(=O)OC(C)(C)C)[C@@H]2O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O ZINC000169360240 KD Annotated Anodyne COC[C@@H]1O[C@H](O[C@@H]2[C@@H](NC(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O[C@@H]3O[C@@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]3NC(=O)OC(C)(C)C)[C@@H]2O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O ZINC000169360241 KD Annotated Anodyne COC[C@H]1O[C@H](O[C@@H]2[C@@H](NC(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O[C@@H]3O[C@@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]3NC(=O)OC(C)(C)C)[C@@H]2O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O ZINC000169360242 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000169360261 KD Annotated Clean CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000169360262 KD Annotated Clean CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)C(C)C)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000169360400 KD Annotated Bother CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)C(C)C)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000169360401 KD Annotated Bother 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(=O)CC[C@@H](C)C[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169360402 KD 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(=O)CC[C@@H](C)C[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169360403 KD 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(=O)CC[C@@H](C)C[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169360404 KD 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(=O)CC[C@@H](C)C[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169360405 KD Annotated Mild O=C(O)CCc1c(CC(=O)O)c[nH]c1Cc1[nH]c(Cc2[nH]c(Cc3[nH]c(CO)c(CC(=O)O)c3CCC(=O)O)c(CC(=O)O)c2CCC(=O)O)c(CC(=O)O)c1CCC(=O)O ZINC000169360579 KD 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@@H](O[C@@H]2C[C@@H](OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000169360748 KD 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](N)[C@@H](O[C@@H]2C[C@@H](OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000169360749 KD 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](N)[C@@H](O[C@@H]2C[C@@H](OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000169360751 KD 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](N)[C@@H](O[C@@H]2C[C@@H](OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000169360753 KD Annotated Clean COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc([N+](=O)[O-])cc1 ZINC000169360890 KD Annotated Bother COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc([N+](=O)[O-])cc1 ZINC000169360891 KD Annotated Bother COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc([N+](=O)[O-])cc1 ZINC000169360892 KD Annotated Bother CC(=O)O[C@H]1C/C(C)=C/[C@@H]2OC(=O)[C@@]3(C)O[C@]23[C@]2(OC(C)=O)[C@H]3[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]3(C)[C@]12OC(C)=O ZINC000169360953 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@H](OC(C)=O)[C@@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(\C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]12C ZINC000169360955 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)CC[C@@H](C)C(=O)O[C@H]2[C@@H](OC(C)=O)[C@]3(COC1=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)[C@H](C)[C@H](C)c4ncccc4C(=O)OC[C@]4(C)O[C@@]3([C@H](OC(C)=O)[C@@H]24)[C@@]1(C)O ZINC000169361009 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)CC[C@@H](C)C(=O)O[C@H]2[C@@H](OC(C)=O)[C@]3(COC1=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)[C@H](C)[C@@H](C)c4ncccc4C(=O)OC[C@]4(C)O[C@@]3([C@H](OC(C)=O)[C@@H]24)[C@@]1(C)O ZINC000169361012 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)CC[C@@H](C)C(=O)O[C@H]2[C@@H](OC(C)=O)[C@]3(COC1=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)[C@@H](C)[C@H](C)c4ncccc4C(=O)OC[C@]4(C)O[C@@]3([C@H](OC(C)=O)[C@@H]24)[C@@]1(C)O ZINC000169361013 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)CC[C@@H](C)C(=O)O[C@H]2[C@@H](OC(C)=O)[C@]3(COC1=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)[C@@H](C)[C@@H](C)c4ncccc4C(=O)OC[C@]4(C)O[C@@]3([C@H](OC(C)=O)[C@@H]24)[C@@]1(C)O ZINC000169361014 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169361026 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169361027 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169361028 KD Annotated Clean CC[C@@H](C)[C@@H](N)C(=O)N[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000169361056 KD Annotated Clean CC[C@H](C)[C@@H](N)C(=O)N[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000169361058 KD Annotated Clean CC[C@@H](C)[C@H](N)C(=O)N[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000169361059 KD Annotated Clean CC[C@H](C)[C@H](N)C(=O)N[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000169361060 KD Annotated Clean C=C1/C=C/[C@@H](OC(C)=O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@](O)(COC(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 ZINC000169361162 KD Annotated Reactive CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C\[C@H]([C@@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000169361384 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/[C@H]([C@@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000169361385 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)OCC2=C(C(=O)OC(C)(C)C)N3C(=O)/C(=C/OC(=O)C(C)(C)C)[C@@H]3S(=O)(=O)C2)[C@@H](O)[C@H](C)O1 ZINC000169361643 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCC2=C(C(=O)OC(C)(C)C)N3C(=O)/C(=C/OC(=O)C(C)(C)C)[C@@H]3S(=O)(=O)C2)[C@@H](O)[C@H](C)O1 ZINC000169361644 KD Annotated Clean CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000169361836 KD Annotated Bother CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000169361838 KD Annotated Bother CC(=O)O[C@H]1/C(C)=C/[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169361874 KD 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@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000169362251 KD 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@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000169362252 KD Annotated Anodyne C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)c(CCC(=O)O)c2C)NC1=O ZINC000169362420 KD Annotated Anodyne C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)c(CCC(=O)O)c2C)NC1=O ZINC000169362421 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@@]3(C[C@H](OC(=O)/C=C/c5ccccc5)[C@H](C)CO3)[C@]43CO3)O[C@H](C)[C@@H](O)[C@@H]2OC(C)=O)O[C@H](C)[C@H]1O ZINC000169362950 KD Annotated Anodyne in-vitro COC(=O)[C@@]12Oc3cc(C)c(-c4c(C)cc5c(c4O)C(=O)C4=C(O)C[C@@H](C)[C@@H](O)[C@@]4(CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)O5)c(O)c3C(=O)C1=C(O)[C@H](C)[C@@H](C)[C@@H]2O ZINC000169363096 KD Annotated Mild COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](OC(=O)/C=C/c4ccc(O)cc4)[C@H](O)[C@H]3OC(C)=O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H]2O)ccc1O ZINC000169363248 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C\C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@H]2O[C@@]12C ZINC000169363262 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C/C=C\[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@H]2O[C@@]12C ZINC000169363263 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C\C=C\[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@H]2O[C@@]12C ZINC000169363265 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](O)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C\C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@H]2O[C@@]12C ZINC000169363465 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](O)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C/C=C\[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@H]2O[C@@]12C ZINC000169363466 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](O)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C\C=C\[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@H]2O[C@@]12C ZINC000169363467 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](O)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@H]2O[C@@]12C ZINC000169363468 KD Annotated Anodyne CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5C[C@H]6C(=C(O)[C@]5(O)C4=O)C(=O)c4c(O)cccc4[C@@]6(C)O)[C@@H](C)C3)c(F)c21 ZINC000169363550 KD Annotated Mild COc1c2c(c(O)c3c4c(c(C)cc13)[C@@H]1O[C@@]3(C(OC)OC)O[C@@H]1[C@@](O[C@H]1C[C@@H](O)[C@@](O)(C(C)=O)[C@H](C)O1)(O4)[C@@]31CO1)C(=O)[C@@H](O)C[C@@H]2O[C@H]1C[C@@](C)(O)[C@H](OC(C)=O)[C@H](C)O1 ZINC000169363568 KD Annotated Anodyne C=C(C(=O)OC)[C@@H]1C[C@H](OC(C)=O)C2=C[C@H](C[C@@]3(C)O[C@H]3C(=O)/C=C(\C)C(=O)[C@H]1OC(C)=O)OC2=O ZINC000169363605 KD Annotated Mild COc1cnnc(NS(=O)(=O)c2ccc(NCNC(=O)C3=C(O)[C@@H](N(C)C)[C@@H]4C[C@@H]5C(=C(O)[C@@]4(O)C3=O)C(=O)c3c(O)cccc3[C@@]5(C)O)cc2)c1OC ZINC000169363642 KD Annotated Mild COc1cnnc(NS(=O)(=O)c2ccc(NCNC(=O)C3=C(O)[C@H](N(C)C)[C@@H]4C[C@@H]5C(=C(O)[C@@]4(O)C3=O)C(=O)c3c(O)cccc3[C@@]5(C)O)cc2)c1OC ZINC000169363643 KD Annotated Mild COc1cnnc(NS(=O)(=O)c2ccc(NCNC(=O)C3=C(O)[C@@H](N(C)C)[C@H]4C[C@@H]5C(=C(O)[C@@]4(O)C3=O)C(=O)c3c(O)cccc3[C@@]5(C)O)cc2)c1OC ZINC000169363644 KD Annotated Mild COc1cnnc(NS(=O)(=O)c2ccc(NCNC(=O)C3=C(O)[C@H](N(C)C)[C@H]4C[C@@H]5C(=C(O)[C@@]4(O)C3=O)C(=O)c3c(O)cccc3[C@@]5(C)O)cc2)c1OC ZINC000169363645 KD Annotated Mild CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C\C=C/C=C\C=C/C=C(\C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O ZINC000169363677 KD Annotated Anodyne CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C\C=C/C=C\C=C(/C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O ZINC000169363678 KD Annotated Anodyne CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C\C=C\C=C/C=C\C=C(/C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O ZINC000169363679 KD Annotated Anodyne CC[C@@H]1CCC/C=C\C=C/[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169363680 KD Annotated Anodyne CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C\C=C/C=C(\C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O ZINC000169363681 KD Annotated Anodyne CC[C@@H]1CCC/C=C\C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169363682 KD Annotated Anodyne CC[C@@H]1CCC/C=C\C=C/[C@H](O)C[C@@H](O)C/C=C/C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169363683 KD Annotated Anodyne CC[C@@H]1CCC/C=C\C=C/[C@H](O)C[C@@H](O)C/C=C/C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169363684 KD Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C\[C@@](C)(O)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(C)=O)[C@@H]1OC(=O)C(C)C ZINC000169363688 KD Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C\[C@@](C)(O)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(C)=O)[C@@H]1OC(=O)C(C)C ZINC000169363730 KD Annotated Anodyne Cc1cc(NS(=O)(=O)c2ccc(NCNC(=O)C3=C(O)[C@@H](N(C)C)[C@@H]4C[C@@H]5C(=C(O)[C@@]4(O)C3=O)C(=O)c3c(O)cccc3[C@@]5(C)O)cc2)no1 ZINC000169363743 KD Annotated Mild Cc1cc(NS(=O)(=O)c2ccc(NCNC(=O)C3=C(O)[C@H](N(C)C)[C@@H]4C[C@@H]5C(=C(O)[C@@]4(O)C3=O)C(=O)c3c(O)cccc3[C@@]5(C)O)cc2)no1 ZINC000169363744 KD Annotated Mild Cc1cc(NS(=O)(=O)c2ccc(NCNC(=O)C3=C(O)[C@@H](N(C)C)[C@H]4C[C@@H]5C(=C(O)[C@@]4(O)C3=O)C(=O)c3c(O)cccc3[C@@]5(C)O)cc2)no1 ZINC000169363745 KD Annotated Mild Cc1cc(NS(=O)(=O)c2ccc(NCNC(=O)C3=C(O)[C@H](N(C)C)[C@H]4C[C@@H]5C(=C(O)[C@@]4(O)C3=O)C(=O)c3c(O)cccc3[C@@]5(C)O)cc2)no1 ZINC000169363746 KD Annotated Mild C[C@@H]1CCC/C=C\CCC(=O)C[C@@H](O)C/C=C\C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169363767 KD Annotated Anodyne C[C@@H]1CCC/C=C\CCC(=O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169363768 KD Annotated Anodyne C[C@@H]1CCC/C=C\CCC(=O)C[C@@H](O)C/C=C/C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169363769 KD Annotated Anodyne C[C@@H]1CCC/C=C\CCC(=O)C[C@@H](O)C/C=C/C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169363770 KD 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)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OCc4ccccc4)[C@H]12)C3(C)C ZINC000169363789 KD 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)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OCc4ccccc4)[C@@H]21)C3(C)C ZINC000169363790 KD 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)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OCc4ccccc4)[C@H]12)C3(C)C ZINC000169363791 KD Annotated Anodyne C[C@@H]1CCC/C=C\C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169363792 KD Annotated Anodyne C[C@@H]1CCC/C=C\C=C/[C@H](O)C[C@@H](O)C/C=C/C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169363793 KD 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)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OCc4ccccc4)[C@@H]21)C3(C)C ZINC000169363794 KD Annotated Anodyne C[C@@H]1CCC/C=C\C=C/[C@H](O)C[C@@H](O)C/C=C/C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169363795 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](OC(N)=O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C\C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@H]2O[C@@]12C ZINC000169363931 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](OC(N)=O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C/C=C\[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@H]2O[C@@]12C ZINC000169363932 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](OC(N)=O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C\C=C\[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@H]2O[C@@]12C ZINC000169363933 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](OC(N)=O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@H]2O[C@@]12C ZINC000169363934 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C\C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@H]2O[C@@]12C ZINC000169363952 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C/C=C\[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@H]2O[C@@]12C ZINC000169363953 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C\C=C\[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@H]2O[C@@]12C ZINC000169363954 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@H]2O[C@@]12C ZINC000169363955 KD Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](CC(C)C)N2C(=O)[C@H](CC[C@H]2OC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2[C@@H](OC1=O)[C@H](C)CN2C(=O)[C@H](CCC(N)=O)NC(C)=O ZINC000169363979 KD Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](CC(C)C)N2C(=O)[C@H](CC[C@H]2OC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2[C@@H](OC1=O)[C@@H](C)CN2C(=O)[C@H](CCC(N)=O)NC(C)=O ZINC000169363980 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](O)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C/C=C\[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)/C=C\1C ZINC000169364124 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](O)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)/C=C\1C ZINC000169364126 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](O)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C\C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)/C=C\1C ZINC000169364127 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](O)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C\C=C\[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)/C=C\1C ZINC000169364128 KD 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](CCO[N+](=O)[O-])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169364285 KD 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[N+](=O)[O-])C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169364286 KD 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[N+](=O)[O-])C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169364287 KD 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[N+](=O)[O-])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC ZINC000169364288 KD Annotated Mild C[C@H]1CCO[C@@H]([C@@H](C)O)/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169364337 KD Annotated Anodyne C[C@H]1CCO[C@@H]([C@@H](C)O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169364338 KD Annotated Anodyne C[C@H]1CCO[C@@H]([C@@H](C)O)/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169364339 KD Annotated Anodyne C[C@H]1CCO[C@@H]([C@@H](C)O)/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169364340 KD Annotated Anodyne CNC(=O)[C@@H](N)CC(=O)OCOC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@]13OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)C1CC1 ZINC000169364381 KD 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](CCNCCCN(C)C)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 ZINC000169364417 KD 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](CCNCCCN(C)C)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 ZINC000169364418 KD 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](CCNCCCN(C)C)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 ZINC000169364419 KD 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](CCNCCCN(C)C)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 ZINC000169364420 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)OCc2ccc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[C@@H](O)[C@@H](C)O1 ZINC000169364442 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](NC(=O)OCc2ccc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[C@@H](O)[C@@H](C)O1 ZINC000169364443 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)OCc2ccc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[C@@H](O)[C@@H](C)O1 ZINC000169364444 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[C@@H](O)[C@@H](C)O1 ZINC000169364445 KD Annotated Clean CCCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCNC(=O)N3C(=O)[C@@H]4CC#C/C=C/C#C[C@@H](OC(C)=O)[C@H]43)n(C)c2)n(C)c1 ZINC000169364460 KD Annotated Mild CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@H]1C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000169364623 KD Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@H]1C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000169364624 KD Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@H]1C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000169364625 KD Annotated Anodyne CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@H]1C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000169364626 KD Annotated Anodyne CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(Nc3ccc(I)cc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169364687 KD Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(I)cc4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169364688 KD Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(Nc3ccc(I)cc3)=C(C)C1=O)[C@@H]2COC(N)=O ZINC000169364689 KD Annotated Mild O=C(CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O)NCCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12 ZINC000169364790 KD 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](CCN(C)CCN(C)C)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 ZINC000169364977 KD Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C)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 ZINC000169364978 KD Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C)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 ZINC000169364979 KD Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C)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 ZINC000169364980 KD Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2cc([C@@H]3C(C#N)=C(N)O[C@@H]4C[C@@H](c5ccc(N(C)C)cc5)CC(=O)[C@H]34)c(=O)[nH]c2=O)C[C@H]1OC(C)=O ZINC000169365038 KD Annotated Reactive CC(=O)OC[C@@H]1O[C@H](n2cc([C@H]3C(C#N)=C(N)O[C@@H]4C[C@@H](c5ccc(N(C)C)cc5)CC(=O)[C@@H]43)c(=O)[nH]c2=O)C[C@H]1OC(C)=O ZINC000169365041 KD Annotated Reactive CC(=O)OC[C@@H]1O[C@H](n2cc([C@@H]3C(C#N)=C(N)O[C@H]4C[C@@H](c5ccc(N(C)C)cc5)CC(=O)[C@@H]43)c(=O)[nH]c2=O)C[C@H]1OC(C)=O ZINC000169365043 KD Annotated Reactive CC(=O)OC[C@@H]1O[C@H](n2cc([C@H]3C(C#N)=C(N)O[C@H]4C[C@@H](c5ccc(N(C)C)cc5)CC(=O)[C@@H]43)c(=O)[nH]c2=O)C[C@H]1OC(C)=O ZINC000169365045 KD Annotated Reactive CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]([C@@H](C)O)OCC[C@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000169365179 KD 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@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000169365180 KD 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@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000169365181 KD 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@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000169365182 KD 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)=O)[C@@H]2O)[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 ZINC000169365715 KD 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)=O)[C@@H]2O)[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 ZINC000169365716 KD 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)=O)[C@@H]2O)[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 ZINC000169365717 KD 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)=O)[C@@H]2O)[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 ZINC000169365718 KD Annotated Mild C[C@H]1CCOC(=O)/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169365719 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169365720 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169365721 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169365722 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)C(=O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169365988 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C\C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)C(=O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169365990 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C/C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)C(=O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000169365991 KD Annotated Anodyne O=C(O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CCC(=O)O)c4CC(=O)O)c(CC(=O)O)c3CCC(=O)O)c(CC(=O)O)c2CCC(=O)O)c1CC(=O)O ZINC000169366057 KD Annotated Anodyne CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)OC[C@@H](O)CO)=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 ZINC000169366159 KD Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)OC[C@@H](O)CO)=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 ZINC000169366160 KD Annotated Mild CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)OC[C@@H](O)CO)=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 ZINC000169366161 KD Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)OC[C@@H](O)CO)=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 ZINC000169366162 KD Annotated Mild C/C1=C\[C@@H](OC(=O)COCCOCCO)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 ZINC000169366245 KD Annotated Reactive C/C1=C/[C@@H](OC(=O)COCCOCCO)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 ZINC000169366247 KD Annotated Reactive C/C1=C/[C@@H](OC(=O)COCCOCCO)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 ZINC000169366249 KD Annotated Reactive C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)c(CCC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)c4C)c(C=C)c3C ZINC000169366333 KD Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169366738 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169366739 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169366740 KD Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000169366811 KD Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000169366812 KD Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000169366813 KD Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000169366814 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccccc1NC(=O)OCCOCCOCCO)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169366977 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccccc1NC(=O)OCCOCCOCCO)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169366978 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccccc1NC(=O)OCCOCCOCCO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169366979 KD Annotated Clean CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)/C(=N\O[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1)C[C@@H](O)[C@H]3O ZINC000169367059 KD Annotated Mild CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)/C(=N/O[C@@H](C)c1cn([C@@H](CO)Cc2ccccc2)nn1)C[C@@H](O)[C@H]3O ZINC000169367061 KD Annotated Mild CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\O[C@@H](C)c4cn([C@@H](CO)Cc5ccccc5)nn4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000169367062 KD Annotated Mild CCN1C(=O)[C@H]2CC[C@@H]3/C(=N/O[C@@H](C)c4cn([C@@H](CO)Cc5ccccc5)nn4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000169367063 KD Annotated Mild CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000169367115 KD Annotated Clean CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000169367116 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169367481 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169367482 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169367483 KD Annotated Clean O=C(Oc1c(O)cc(C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)C[C@](O)(C(=O)O)C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1O)c1cc(O)c(O)c(O)c1 ZINC000169368433 KD Annotated Clean CCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(CCl)/C=C\[C@H]2OC(C)=O)OC(=O)[C@@H]3C)[C@]1(C)O ZINC000169368458 KD Annotated Reactive CCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(CCl)/C=C/[C@H]2OC(C)=O)OC(=O)[C@@H]3C)[C@]1(C)O ZINC000169368459 KD Annotated Reactive CCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(CCl)\C=C\[C@H]2OC(C)=O)OC(=O)[C@@H]3C)[C@]1(C)O ZINC000169368460 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169368587 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169368588 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169368589 KD Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C=C(O/C(=N/C4CCCCC4)NC4CCCCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169368731 KD Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C=C(O/C(=N/C4CCCCC4)NC4CCCCC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000169368732 KD Annotated Mild CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(O/C(=N/C3CCCCC3)NC3CCCCC3)=CC1=O)[C@@H]2COC(N)=O ZINC000169368733 KD Annotated Mild COc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@@H]4[C@@H](O)[C@@H]1[C@@H]1[C@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(OC)cc5C(=O)[C@@]341)C2=O ZINC000169368791 KD Annotated Mild COc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@H]4[C@@H](O)[C@@H]1[C@@H]1[C@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(OC)cc5C(=O)[C@]314)C2=O ZINC000169368792 KD 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]4O[C@@H](C)C(=O)C=C4N)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000169368934 KD 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](CCSc2nnnn2C)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 ZINC000169369017 KD 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](CCSc2nnnn2C)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 ZINC000169369018 KD 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](CCSc2nnnn2C)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 ZINC000169369019 KD 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](CCSc2nnnn2C)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 ZINC000169369020 KD Annotated Mild C=C1[C@H](O)[C@]23CC[C@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](OC(=O)CCc6ccccc6)[C@H]5NC(=O)CC(C)C)C[C@]4(C)[C@H]2CC[C@@]1(O)C3 ZINC000169369096 KD Annotated Mild CC[C@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@@H](O[C@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@@H]([C@@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C3 ZINC000169369130 KD Annotated Anodyne CC[C@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O[C@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@@H]([C@@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C3 ZINC000169369131 KD Annotated Anodyne CC[C@@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@@H](O[C@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@@H]([C@@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C3 ZINC000169369132 KD Annotated Anodyne CC[C@@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O[C@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@@H]([C@@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C3 ZINC000169369134 KD 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=C3[C@](C)([C@@H]2C1)[C@H]1O[C@H]1[C@@H]1[C@@]2(C)CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]2CC[C@@]31C ZINC000169369243 KD Annotated Anodyne CC(=O)OC/C1=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@@H]2[C@](C)([C@@H](OC(C)=O)C[C@@H]3O[C@@]32C)[C@@H](OC(C)=O)C[C@H]1OC(C)=O ZINC000169369244 KD Annotated Anodyne CC(=O)O[C@H]1CC/C(C)=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@]21CO1 ZINC000169369616 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@@H](S)C1=O)C[C@@H]3O[C@@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000169370014 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@H](S)C1=O)C[C@@H]3O[C@@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000169370015 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@@H](S)C1=O)C[C@@H]3O[C@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000169370016 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@H](S)C1=O)C[C@@H]3O[C@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000169370017 KD Annotated Reactive C/C1=C\C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/[C@H]4O[C@@H](O[C@H]4C)[C@@H]1O)[C@@]3(C)[C@]21CO1 ZINC000169370433 KD Annotated Anodyne C/C1=C/C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/[C@H]4O[C@@H](O[C@H]4C)[C@@H]1O)[C@@]3(C)[C@]21CO1 ZINC000169370435 KD Annotated Anodyne C/C1=C\C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]4O[C@@H](O[C@H]4C)[C@@H]1O)[C@@]3(C)[C@]21CO1 ZINC000169370436 KD Annotated Anodyne C/C1=C/C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]4O[C@@H](O[C@H]4C)[C@@H]1O)[C@@]3(C)[C@]21CO1 ZINC000169370437 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)OCc2ccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[C@@H](O)[C@@H](C)O1 ZINC000169370553 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](NC(=O)OCc2ccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[C@@H](O)[C@@H](C)O1 ZINC000169370554 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)OCc2ccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[C@@H](O)[C@@H](C)O1 ZINC000169370555 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[C@@H](O)[C@@H](C)O1 ZINC000169370556 KD Annotated Clean C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)CC[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000169370632 KD Annotated Reactive CC1(C)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C\C[C@@H](CC2=c3ccccc3=CCC2)CNC(=O)[C@H](CC(N)=O)NC1=O ZINC000169370702 KD Annotated Anodyne CCCOC(=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@@H](O)[C@]34O[C@]3(C)C(=O)O[C@H]4/C=C(\C)CC[C@H]2OC(C)=O)[C@@]1(C)O ZINC000169371208 KD Annotated Anodyne CCCOC(=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@@H](O)[C@]34O[C@]3(C)C(=O)O[C@H]4/C=C(\C)CC[C@H]2OC(C)=O)[C@@]1(C)O ZINC000169371209 KD 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@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000169371276 KD 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@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000169371277 KD Annotated Anodyne CO[C@@]12[C@@H]3[C@@H](CN1C1=C(C(=O)C(=N)C(C)=C1O)[C@@H]2COC(N)=O)N3C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000169371493 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCCNC(=O)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000169371538 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](NC(=O)[C@@H](N)CCCNC(=O)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000169371539 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)[C@@H](N)CCCNC(=O)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000169371540 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H](N)CCCNC(=O)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000169371541 KD Annotated Clean N#Cc1ccc([C@@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@H](C(=O)O)[C@H](/C=C/C[n+]4cccc5ccsc54)CS[C@H]23)c2csc(N)n2)C(=O)O)c(O)c1O ZINC000169371589 KD Annotated Mild N#Cc1ccc([C@@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@H](C(=O)O)[C@@H](/C=C/C[n+]4cccc5ccsc54)CS[C@H]23)c2csc(N)n2)C(=O)O)c(O)c1O ZINC000169371590 KD Annotated Mild N#Cc1ccc([C@@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)[C@H](/C=C/C[n+]4cccc5ccsc54)CS[C@H]23)c2csc(N)n2)C(=O)O)c(O)c1O ZINC000169371591 KD Annotated Mild N#Cc1ccc([C@@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@H](/C=C/C[n+]2cccc4ccsc42)[C@@H]3C(=O)O)c2csc(N)n2)C(=O)O)c(O)c1O ZINC000169371592 KD Annotated Mild Nc1nc(/C(=N/O[C@@H](C(=O)O)c2cc(O)c(O)cn2)C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)[C@H](/C=C/C[n+]4cccc5ccsc54)CS[C@H]23)cs1 ZINC000169371602 KD Annotated Mild Nc1nc(/C(=N/O[C@@H](C(=O)O)c2cc(O)c(O)cn2)C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@H](/C=C/C[n+]2cccc4ccsc42)[C@@H]3C(=O)O)cs1 ZINC000169371603 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C2(C)C[C@](C)(C(=O)O)C[C@](C)(C(=O)O)C2)[C@@H](O)[C@@H](C)O1 ZINC000169371712 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C2(C)C[C@](C)(C(=O)O)C[C@](C)(C(=O)O)C2)[C@@H](O)[C@@H](C)O1 ZINC000169371713 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)C2(C)C[C@](C)(C(=O)O)C[C@](C)(C(=O)O)C2)[C@@H](O)[C@@H](C)O1 ZINC000169371714 KD Annotated Clean COC(=O)[C@@]1(C)C[C@@](C)(C(=O)O)C[C@@](C)(C(=O)N[C@@H]2C[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@@H]2O)C1 ZINC000169371715 KD Annotated Clean COC(=O)[C@]1(C)C[C@@](C)(C(=O)O)C[C@@](C)(C(=O)N[C@@H]2C[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@@H]2O)C1 ZINC000169371716 KD Annotated Clean COC(=O)[C@@]1(C)C[C@](C)(C(=O)O)C[C@@](C)(C(=O)N[C@@H]2C[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@@H]2O)C1 ZINC000169371717 KD Annotated Clean COC(=O)[C@]1(C)C[C@](C)(C(=O)O)C[C@@](C)(C(=O)N[C@@H]2C[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@@H]2O)C1 ZINC000169371718 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)NCC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169371826 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)NCC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169371827 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)NCC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169371828 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)NCC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169371829 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)C(C)(C)NC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169371874 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)C(C)(C)NC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169371875 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)C(C)(C)NC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169371876 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)C(C)(C)NC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169371877 KD Annotated Clean CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2COC[C@@H](O)CNCCCCCCCNC[C@@H](O)COC[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12 ZINC000169371910 KD Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@@H](O)CNCCCCCCCNC[C@@H](O)COC[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@H]34)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000169371911 KD Annotated Anodyne CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2COC[C@H](O)CNCCCCCCCNC[C@@H](O)COC[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12 ZINC000169371912 KD Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCCCCCCCNC[C@@H](O)COC[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@H]34)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000169371913 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169371945 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169371946 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169371947 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1cc(C)c(OC(=O)CCOCCOCCO)c(C)c1)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169371988 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1cc(C)c(OC(=O)CCOCCOCCO)c(C)c1)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169371989 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1cc(C)c(OC(=O)CCOCCOCCO)c(C)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169371990 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1cc(C)c(OC(=O)CCOCCOCCO)c(C)c1)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169371991 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)OCCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169372047 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)OCCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169372048 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)OCCOCCOCCO)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169372049 KD Annotated Clean 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)NCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)SC1(C)C ZINC000169372075 KD 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)NCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)SC1(C)C ZINC000169372076 KD 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)NCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)SC1(C)C ZINC000169372077 KD 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)NCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)SC1(C)C ZINC000169372078 KD Annotated Anodyne COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(C(C)=O)c1 ZINC000169372528 KD Annotated Anodyne COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(C(C)=O)c1 ZINC000169372529 KD Annotated Anodyne COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(C(C)=O)c1 ZINC000169372530 KD Annotated Anodyne COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C#N)cc1 ZINC000169372550 KD Annotated Mild COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C#N)cc1 ZINC000169372551 KD Annotated Mild COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C#N)cc1 ZINC000169372552 KD 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(=O)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169372593 KD 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(=O)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169372594 KD 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(=O)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169372595 KD 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(=O)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC ZINC000169372596 KD 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(=O)[C@@H]2O)[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 ZINC000169372645 KD 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(=O)[C@@H]2O)[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 ZINC000169372646 KD 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(=O)[C@@H]2O)[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 ZINC000169372647 KD 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(=O)[C@@H]2O)[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 ZINC000169372648 KD Annotated Mild CC(=O)OC[C@@H]1O[C@@H](COC[C@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](N(CC(C)C)C(=O)N(CCCl)N=O)O[C@H]2COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169372734 KD Annotated Reactive CC(=O)OC[C@H]1O[C@@H](N(CC(C)C)C(=O)N(CCCl)N=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1COC[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169372735 KD Annotated Reactive CC(=O)OC[C@@H]1O[C@@H](COC[C@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](N(CC(C)C)C(=O)N(CCCl)N=O)O[C@H]2COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169372736 KD Annotated Reactive CC(=O)OC[C@H]1O[C@H](N(CC(C)C)C(=O)N(CCCl)N=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1COC[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169372737 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1cccc(N2C(=O)C=CC2=O)c1)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169372779 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1cccc(N2C(=O)C=CC2=O)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169372780 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1cccc(N2C(=O)C=CC2=O)c1)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000169372781 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@@H](C)O1 ZINC000169373018 KD Annotated Unstable COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@@H](C)O1 ZINC000169373019 KD Annotated Unstable COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@@H](C)O1 ZINC000169373020 KD Annotated Unstable CC(=O)OC[C@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@]14O[C@]3(C)COC(=O)c1cccnc1[C@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000169373038 KD Annotated Anodyne CC(=O)OC[C@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@]14O[C@]3(C)COC(=O)c1cccnc1[C@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000169373039 KD Annotated Anodyne COc1c2c(cc3c1[C@@H](OC)C[C@@](C)(O)C3)C(=O)c1c3c(cc(O)c1C2=O)[C@@]1(C)O[C@@H](O3)[C@@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000169373276 KD Annotated Clean COc1c2c(cc3c1[C@H](OC)C[C@@](C)(O)C3)C(=O)c1c3c(cc(O)c1C2=O)[C@@]1(C)O[C@@H](O3)[C@@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000169373277 KD Annotated Clean COc1c2c(cc3c1[C@@H](OC)C[C@](C)(O)C3)C(=O)c1c3c(cc(O)c1C2=O)[C@@]1(C)O[C@@H](O3)[C@@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000169373278 KD Annotated Clean COc1c2c(cc3c1[C@H](OC)C[C@](C)(O)C3)C(=O)c1c3c(cc(O)c1C2=O)[C@@]1(C)O[C@@H](O3)[C@@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000169373279 KD Annotated Clean CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@]2(O)C[C@@H]3O[C@@]34[C@@H]3C[C@@H](O)[C@@]56O[C@@H]5C=CC(=O)[C@]6(C)[C@H]3CC[C@@]42C)C1 ZINC000169373528 KD Annotated Mild CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@]2(O)C[C@@H]3O[C@@]34[C@@H]3C[C@@H](O)[C@@]56O[C@@H]5C=CC(=O)[C@]6(C)[C@H]3CC[C@@]42C)C1 ZINC000169373529 KD Annotated Mild CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)C[C@@H]3O[C@@]34[C@@H]3C[C@@H](O)[C@@]56O[C@@H]5C=CC(=O)[C@]6(C)[C@H]3CC[C@@]42C)C1 ZINC000169373530 KD Annotated Mild CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@]2(O)C[C@@H]3O[C@@]34[C@@H]3C[C@@H](O)[C@@]56O[C@@H]5C=CC(=O)[C@]6(C)[C@H]3CC[C@@]42C)C1 ZINC000169373531 KD Annotated Mild CCCCCCCC[C@@H]1c2c(c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)OO[C@@]12C(=O)O[C@H](C)C2=O ZINC000169373590 KD Annotated Reactive COC(=O)C1(C(=O)OC)c2cc3c(cc2CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC(C)=O)OCO3 ZINC000169417739 KD Annotated Anodyne COC(=O)C1(C(=O)OC)c2cc3c(cc2CN(S(=O)(=O)c2ccc(C)cc2)[C@H]1CC(C)=O)OCO3 ZINC000169417752 KD Annotated Anodyne CC(C)[C@@H](NC(=O)[C@@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C/NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]21 ZINC000169475317 KD Annotated Anodyne in-man CO[C@H]1[C@@H](O)[C@H](C)O[C@H](O[C@@H]2[C@@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@@H](C)[C@@H](O)[C@@]2(C)O)[C@@H]1N ZINC000169495277 KD Annotated Bother CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@@H]2[C@@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@@H](C)[C@@H](O)[C@@]2(C)O)[C@@H]1N ZINC000169495285 KD Annotated Bother CO[C@H]1[C@@H](O)[C@H](C)O[C@H](O[C@@H]2[C@@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@@H](C)[C@@H](O)[C@@]2(C)O)[C@H]1N ZINC000169495296 KD Annotated Bother CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@@H]2[C@@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@@H](C)[C@@H](O)[C@@]2(C)O)[C@H]1N ZINC000169495306 KD Annotated Bother CC[C@@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O ZINC000169511342 KD Annotated Anodyne CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O ZINC000169511344 KD Annotated Anodyne CC[C@@H]1NC(=O)[C@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O ZINC000169511347 KD Annotated Anodyne Cc1cc(O)c2c(c1O)C(=O)[C@@]13C(=C(O)[C@@H]4[C@@H](O)[C@@H]1[C@@H]1[C@@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@@]341)C2=O ZINC000169610576 KD Annotated Mild Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C(O)[C@H]4[C@H](O)[C@H]1[C@H]1[C@H](O)[C@H]3C(O)=C3C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@]314)C2=O ZINC000169610577 KD Annotated Mild CC(=O)O[C@H]1C(=O)OC[C@]23CC[C@]4(C)O[C@H]4[C@@H]2O[C@H]2C[C@@H](OC(=O)/C=C\C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615413 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@]23CC[C@]4(C)O[C@H]4[C@@H]2O[C@H]2C[C@@H](OC(=O)/C=C/C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615414 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@@]23CC[C@@]4(C)O[C@@H]4[C@H]2O[C@H]2C[C@@H](OC(=O)/C=C\C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615415 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@@]23CC[C@@]4(C)O[C@@H]4[C@H]2O[C@H]2C[C@@H](OC(=O)/C=C/C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615416 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@@]23CC[C@]4(C)O[C@@H]4[C@H]2O[C@@H]2C[C@H](OC(=O)/C=C\C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615417 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@]4(C)O[C@@H]4[C@H]2O[C@@H]2C[C@H](OC(=O)/C=C/C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615418 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@]23CC[C@]4(C)O[C@@H]4[C@H]2O[C@@H]2C[C@H](OC(=O)/C=C\C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615419 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@]23CC[C@]4(C)O[C@@H]4[C@H]2O[C@@H]2C[C@H](OC(=O)/C=C/C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615420 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@]23CC[C@]4(C)O[C@@H]4[C@H]2O[C@@H]2C[C@H](OC(=O)/C=C\C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615421 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@@]23CC[C@]4(C)O[C@@H]4[C@@H]2O[C@H]2C[C@H](OC(=O)/C=C/C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615426 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@@]23CC[C@]4(C)O[C@@H]4[C@@H]2O[C@H]2C[C@H](OC(=O)/C=C\C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615427 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@@]23CC[C@]4(C)O[C@@H]4[C@@H]2O[C@H]2C[C@H](OC(=O)/C=C/C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615428 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@]4(C)O[C@@H]4[C@@H]2O[C@H]2C[C@H](OC(=O)/C=C\C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615429 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@@]23CC[C@]4(C)O[C@H]4[C@@H]2O[C@H]2C[C@H](OC(=O)/C=C/C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615434 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@@]23CC[C@]4(C)O[C@H]4[C@@H]2O[C@H]2C[C@H](OC(=O)/C=C\C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615435 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@@]23CC[C@@]4(C)O[C@@H]4[C@H]2O[C@H]2C[C@H](OC(=O)/C=C\C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615441 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@@]23CC[C@@]4(C)O[C@@H]4[C@H]2O[C@H]2C[C@H](OC(=O)/C=C/C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615442 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@@]23CC[C@@]4(C)O[C@@H]4[C@H]2O[C@H]2C[C@H](OC(=O)/C=C\C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615443 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@@]23CC[C@@]4(C)O[C@@H]4[C@H]2O[C@H]2C[C@H](OC(=O)/C=C/C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615444 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@@]23CC[C@]4(C)O[C@@H]4[C@H]2O[C@H]2C[C@H](OC(=O)/C=C/C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615448 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@@]23CC[C@]4(C)O[C@@H]4[C@H]2O[C@H]2C[C@H](OC(=O)/C=C\C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615449 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@]4(C)O[C@@H]4[C@H]2O[C@H]2C[C@H](OC(=O)/C=C/C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615452 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@]23CC[C@]4(C)O[C@@H]4[C@H]2O[C@H]2C[C@H](OC(=O)/C=C\C=C/C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615453 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@]23CC[C@]4(C)O[C@@H]4[C@H]2O[C@H]2C[C@H](OC(=O)/C=C/C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615454 KD Annotated Anodyne CC(=O)O[C@H]1C(=O)OC[C@]23CC[C@]4(C)O[C@@H]4[C@H]2O[C@H]2C[C@H](OC(=O)/C=C\C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000169615455 KD Annotated Anodyne CN[C@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@@H]1O[C@H]1/C2=C/C#C[C@@H]3O[C@@]3([C@H]3COC(=O)O3)C#CC2=C[C@@H]1OC(=O)c1c(O)ccc2c(C)cc(OC)cc12 ZINC000169621245 KD Annotated Mild in-vivo C[C@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)COS(=O)(=O)O ZINC000169621765 KD Annotated Anodyne C[C@@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)COS(=O)(=O)O ZINC000169621766 KD Annotated Anodyne C[C@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)COS(=O)(=O)O ZINC000169621767 KD Annotated Anodyne C[C@@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)COS(=O)(=O)O ZINC000169621768 KD Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000169621769 KD Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000169621770 KD Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000169621771 KD Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000169621772 KD Annotated Anodyne CC(C)[C@@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)COS(=O)(=O)O ZINC000169621777 KD Annotated Anodyne CC(C)[C@@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)COS(=O)(=O)O ZINC000169621778 KD Annotated Anodyne C[C@H](COS(=O)(=O)O)[C@H](C)/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169621779 KD Annotated Anodyne C[C@H](COS(=O)(=O)O)[C@H](C)/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169621780 KD Annotated Anodyne CC(C)[C@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169621781 KD Annotated Anodyne CC(C)[C@@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169621782 KD Annotated Anodyne CC(C)[C@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O ZINC000169621783 KD Annotated Anodyne CC(C)[C@@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O ZINC000169621784 KD Annotated Anodyne CO[C@@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(O)[C@@H]5[C@@H](O)[C@H](O)[C@H]([C@H](C)CCC[C@H](C)CO)[C@@]5(C)CC[C@@H]43)[C@H]2O)OC[C@@H](O)[C@H]1O ZINC000169621785 KD Annotated Anodyne CO[C@@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(O)[C@@H]5[C@@H](O)[C@H](O)[C@H]([C@H](C)CCC[C@H](C)CO)[C@@]5(C)CC[C@@H]43)[C@H]2O)OC[C@@H](O)[C@@H]1O ZINC000169621786 KD Annotated Anodyne CO[C@@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]([C@H](C)CCC[C@H](C)CO)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@H]1O ZINC000169621793 KD Annotated Anodyne CO[C@@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]([C@H](C)CCC[C@H](C)CO)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O ZINC000169621794 KD 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)C2=C(O)[C@@H](C)[C@@H](O)C3=C2C(=O)C=C(NC1=O)C3=O ZINC000169633674 KD 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)C2=C(O)[C@H](C)[C@H](O)C3=C2C(=O)C=C(NC1=O)C3=O ZINC000169633675 KD Annotated Mild in-vitro O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)O[C@H](CO)[C@H]1O ZINC000169636442 KD Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)CC3=O)O[C@H](CO)[C@H]1O ZINC000169636443 KD Annotated Anodyne CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 ZINC000169638122 KD Annotated Mild C[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@@]5(O)[C@H]6C[C@H](O[C@]5(C)OC6(C)C)[C@H]3C(=O)[C@@]3(O[C@@H]5[C@H](C)C(=O)O[C@@H]5[C@@H]1[C@@H]23)O4 ZINC000169639920 KD Annotated Anodyne C/C=C\[C@H](C)[C@H]1O[C@]1(C)[C@@H](O)[C@H]1COC(=O)[C@H](O)[C@@H](OC)[C@H](C)C(=O)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)C(=O)C[C@H](O)[C@@H](C)C1=O ZINC000169643098 KD Annotated Anodyne CC[C@]12C[C@@H]3[C@](C)([C@@H](OC(C)=O)c4ccoc4)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]4(O)[C@]56COC(=O)C[C@H]5[C@@]5(C)C[C@]6(O)[C@](O)([C@H]5OC(C)=O)[C@@H](O1)[C@]34O2 ZINC000169645827 KD Annotated Anodyne C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000169646884 KD Annotated Reactive C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@](O)(CCl)[C@@H]1[C@@H]3OC(C)=O ZINC000169648120 KD Annotated Reactive CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC[C@@H](C)[C@@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000169648162 KD Annotated Anodyne CO[C@@H](C[C@H]1C(C)=CC[C@@H]2[C@]3(C)C[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)C(C)(C)[C@H]3CC[C@]21C)[C@H](N)C(=O)O ZINC000169651296 KD Annotated Anodyne CN1C(=O)[C@]23SS[C@@]1(C)C(=O)N2[C@H]1Nc2ccccc2[C@@]1([C@@]12c4ccccc4N[C@@H]1N1C(=O)[C@]4(C)SS[C@]1(C(=O)N4C)[C@H]2O)[C@@H]3O ZINC000169654153 KD Annotated Reactive COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(O)c(c4)-c4cc(ccc4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000169664625 KD Annotated Anodyne C[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@@]5(O)OC(C)(C)[C@@H]6CC=C3C(=O)[C@@]3(O[C@@H]5[C@H](C)C(=O)O[C@@H]5[C@@H]1[C@@H]23)O4 ZINC000169667835 KD Annotated Mild C=C1C[C@]23[C@H](OC(C)=O)[C@H]4[C@@H]5[C@](C)(C=O)C[C@H](OC(=O)c6ccccc6)[C@@H](OC(C)=O)[C@]56[C@@H]([C@H]2C(=O)[C@H]1[C@H](O)[C@H]36)N4C ZINC000169669929 KD Annotated Mild CO[C@@H]1C[C@@H](C)O[C@H](O[C@@H]2CC[C@@](C)(O)C(=O)/C=C/[C@H]3O[C@H]3[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@H](C)OC(=O)/C=C/[C@@H]2C)[C@H]1O ZINC000169682070 KD Annotated Mild in-man CO[C@@H]1C[C@@H](C)O[C@H](O[C@@H]2CC[C@](C)(O)C(=O)/C=C/[C@H]3O[C@H]3[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@H](C)OC(=O)/C=C/[C@@H]2C)[C@H]1O ZINC000169682071 KD Annotated Mild in-man CO[C@@H]1C[C@@H](C)O[C@H](O[C@H]2CC[C@](C)(O)C(=O)/C=C/[C@H]3O[C@H]3[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@H](C)OC(=O)/C=C/[C@@H]2C)[C@H]1O ZINC000169682072 KD Annotated Mild in-man CCCC[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@H]2O[C@H]2/C=C/C(=O)O1 ZINC000169682077 KD Annotated Anodyne in-man CCCC[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@H]2O[C@H]2/C=C/C(=O)O1 ZINC000169682078 KD Annotated Anodyne in-man CN(c1ccc2c(c1)S(=O)(=O)NC([C@H]1C(=O)[C@@H]3CCCN3N(CCC(C)(C)C)C1=O)=N2)S(C)(=O)=O ZINC000169686355 KD Annotated Anodyne CC(C)(C)CCN1C(=O)[C@@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@@]2(C)CCCN12 ZINC000169686356 KD Annotated Anodyne CC(C)(C)CCN1C(=O)[C@@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@]2(C)CCCN12 ZINC000169686357 KD Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC([C@H]1C(=O)[C@@H]3CCC[C@@H]3N(C3CCCCC3)C1=O)=N2 ZINC000169686391 KD Annotated Anodyne CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC([C@@H]1C(=O)[C@H]3CCC[C@@H]3N(C3CCCCC3)C1=O)=N2 ZINC000169686392 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@H]4OC(=O)/C=C/C=C\[C@@H]([C@H](C)O)OC[C@@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@@]4(C)[C@]31CO1 ZINC000169693742 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@H]4OC(=O)/C=C\C=C/[C@@H]([C@H](C)O)OC[C@@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@@]4(C)[C@]31CO1 ZINC000169693743 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@H]4OC(=O)/C=C/C=C/[C@@H]([C@H](C)O)OC[C@@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@@]4(C)[C@]31CO1 ZINC000169693744 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)OC[C@@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@@]4(C)[C@]31CO1 ZINC000169693745 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@H]4OC(=O)/C=C/C=C/C(=O)OCC[C@@H](C)[C@@H](O)C(=O)OC[C@@]2(C[C@@H]1O)[C@@]4(C)[C@]31CO1 ZINC000169693748 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@@H](O)C(=O)OC[C@@]2(C[C@@H]1O)[C@@]4(C)[C@]31CO1 ZINC000169693749 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@H]4OC(=O)/C=C/C=C\C(=O)OCC[C@@H](C)[C@@H](O)C(=O)OC[C@@]2(C[C@@H]1O)[C@@]4(C)[C@]31CO1 ZINC000169693750 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@H]4OC(=O)/C=C\C=C/C(=O)OCC[C@@H](C)[C@@H](O)C(=O)OC[C@@]2(C[C@@H]1O)[C@@]4(C)[C@]31CO1 ZINC000169693751 KD Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 ZINC000169694095 KD Annotated Mild C[C@@H]1CCOC(=O)/C=C/C=C/C(=O)O[C@@H]2C[C@@H]3O[C@H]4[C@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@@H]1O)[C@@]2(C)[C@]31CO1 ZINC000169694267 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3O[C@H]4[C@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@@H]1O)[C@@]2(C)[C@]31CO1 ZINC000169694268 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C\C=C\C(=O)O[C@@H]2C[C@@H]3O[C@H]4[C@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@@H]1O)[C@@]2(C)[C@]31CO1 ZINC000169694269 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C\C=C/C(=O)O[C@@H]2C[C@@H]3O[C@H]4[C@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@@H]1O)[C@@]2(C)[C@]31CO1 ZINC000169694270 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@@]23CC[C@]4(C)O[C@@H]4[C@@H]2O[C@@H]2C[C@H](OC(=O)/C=C/C=C\C(=O)OCC[C@@H]1C)[C@]3(C)[C@]21CO1 ZINC000169694271 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@@]23CC[C@]4(C)O[C@@H]4[C@@H]2O[C@@H]2C[C@H](OC(=O)/C=C/C=C/C(=O)OCC[C@@H]1C)[C@]3(C)[C@]21CO1 ZINC000169694272 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@@]23CC[C@]4(C)O[C@@H]4[C@@H]2O[C@@H]2C[C@H](OC(=O)/C=C\C=C/C(=O)OCC[C@@H]1C)[C@]3(C)[C@]21CO1 ZINC000169694273 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@@]23CC[C@]4(C)O[C@@H]4[C@@H]2O[C@@H]2C[C@H](OC(=O)/C=C\C=C\C(=O)OCC[C@@H]1C)[C@]3(C)[C@]21CO1 ZINC000169694274 KD Annotated Anodyne COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOC[C@@H]3O[C@@H](OC)[C@H](O)[C@@H]3O)=N2)n1 ZINC000169699099 KD 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]1Cc3[nH]cnc3CN1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699113 KD 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]1Cc3[nH]cnc3CN1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699114 KD Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H]1CCCNC1=O)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699142 KD Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H]1CCCNC1=O)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699143 KD Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H]1CCCNC1=O)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699144 KD Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@H]1CCCNC1=O)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699145 KD 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)C1CCOCC1)C1(C)CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 ZINC000169699178 KD Annotated Mild Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C2O)C(=O)[C@H]2[C@@H](O)[C@@H]1[C@H]1[C@@H](O)[C@@H]3C(=O)C3=C(O)c4c(O)cc(C)cc4C(=O)[C@]321 ZINC000169704555 KD Annotated Mild Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C2O)C(=O)[C@H]2[C@H](O)[C@@H]1[C@H]1[C@@H](O)[C@@H]3C(=O)C3=C(O)c4c(O)cc(C)cc4C(=O)[C@]321 ZINC000169704556 KD Annotated Mild Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cncc(C(=O)c2cn(C(C)(CO)CO)c3ncncc23)c1 ZINC000169707794 KD Annotated Anodyne CC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C(F)(F)F)n3)c2)c2cncnc21 ZINC000169707799 KD Annotated Anodyne CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(S(C)(=O)=O)c3)c2)c2cnc(N)nc21 ZINC000169707817 KD Annotated Anodyne O=C(Cn1ccc(C(F)(F)F)n1)Nc1cncc(C(=O)c2cn(C3(CO)COC3)c3ncncc23)c1 ZINC000169707856 KD Annotated Anodyne CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cn3cnc4ccccc4c3=O)c2)c2cnc(N)nc21 ZINC000169708060 KD Annotated Anodyne CN(c1ccc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)(C)CO)c4nc(N)ncc34)c2)cc1)S(C)(=O)=O ZINC000169708063 KD Annotated Anodyne CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(NS(C)(=O)=O)cc3)c2)c2cnc(N)nc21 ZINC000169708068 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5c5ncccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]12 ZINC000169709981 KD Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@H]5c5ncccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]12 ZINC000169709982 KD Annotated Anodyne COC[C@H]1[C@@H](C)OC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@H](C)O[C@H](C)CN31 ZINC000169709984 KD Annotated Anodyne N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CC[C@@H](NC(=O)OC3COC3)[C@H](O)C2)c1 ZINC000169711922 KD Annotated Mild CN1CCN(CC(=O)N[C@@H]2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C[C@H]2O)CC1 ZINC000169711923 KD Annotated Mild CN1CCN(CCCNC(=O)/C=C/c2c(CCC(=O)NCCCN3CCN(C)CC3)c(O)c3cccc(O)c3c2O)CC1 ZINC000169716714 KD Annotated Anodyne COC(=O)[C@@]12O[C@@H]1C(=O)C[C@@]1(O)[C@@H]3CC[C@]4(C)[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COCC=C[C@@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C ZINC000169718667 KD Annotated Anodyne COC(=O)[C@]12O[C@@H]1C(=O)C[C@@]1(O)[C@@H]3CC[C@]4(C)[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COCC=C[C@@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C ZINC000169718668 KD Annotated Anodyne COC(=O)[C@@]12O[C@@H]1C(=O)C[C@]1(O)[C@@H]3CC[C@]4(C)[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COCC=C[C@@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C ZINC000169718669 KD Annotated Anodyne COC(=O)[C@]12O[C@@H]1C(=O)C[C@]1(O)[C@@H]3CC[C@]4(C)[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COCC=C[C@@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C ZINC000169718670 KD Annotated Anodyne CC[C@@H]1CCC/C=C/C=C\[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169720302 KD Annotated Anodyne CC[C@@H]1CCC/C=C\C=C\[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169720303 KD Annotated Anodyne CC[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169720304 KD Annotated Anodyne C[C@@H]1CCC/C=C/CCC(=O)C[C@@H](O)C/C=C\C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169720305 KD Annotated Anodyne C[C@@H]1CCC/C=C/CCC(=O)C[C@@H](O)C/C=C/C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 ZINC000169720306 KD Annotated Anodyne COc1ccc(C(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@@]42O)cc1OC ZINC000169721826 KD Annotated Anodyne COc1ccc(C(=O)O[C@@H]2CC[C@@]3(C)[C@H]4CC[C@H]5[C@@]3(C[C@@]3(O)[C@@H]6CN7C[C@@H](C)CC[C@@H]7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]53O)O[C@]24O)cc1OC ZINC000169721827 KD Annotated Anodyne COc1ccc(C(=O)O[C@@H]2CC[C@]3(C)[C@H]4CC[C@@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1OC ZINC000169721828 KD Annotated Anodyne CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(=O)c-2c1O ZINC000169721938 KD Annotated Clean Cc1c(/C=C/C(=O)N[C@H]2[C@@H](Sc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)c2c(O)cccc2c1O ZINC000169723323 KD Annotated Anodyne O=C(NC1CC1)[C@H]1O[C@@H](N2CNc3c(NCCc4cn(Cc5ccccn5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O ZINC000169727033 KD Annotated Anodyne O=C(NC1CC1)[C@H]1O[C@H](N2CNc3c(NCCc4cn(Cc5ccccn5)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O ZINC000169727034 KD Annotated Anodyne CO[C@@H](C[C@H]1C(C)=CC[C@@H]2[C@]3(C)C[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)c5cccc(O)c5)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@@H](O)C(C)(C)[C@H]3CC[C@]21C)[C@H](N)C(=O)O ZINC000169739924 KD Annotated Anodyne CC1=CC(C)=[N+]2C1=C(CCCCc1cn(C[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]43)nn1)c1c(C)cc(C)n1[B-]2(F)F ZINC000169877480 KD Annotated Anodyne C[C@@H]1C(=O)O[C@@H]2CC[N+]3(CC(=O)c4ccc(Br)cc4)CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@@H]23 ZINC000017039986 KD Annotated Mild C[C@H]1C(=O)O[C@@H]2CC[N+]3(CC(=O)c4ccc(Br)cc4)CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@@H]23 ZINC000017039988 KD Annotated Mild C[C@@H]1C(=O)O[C@H]2CC[N+]3(CC(=O)c4ccc(Br)cc4)CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@@H]23 ZINC000017039990 KD Annotated Mild C[C@H]1C(=O)O[C@H]2CC[N+]3(CC(=O)c4ccc(Br)cc4)CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@@H]23 ZINC000017039992 KD Annotated Mild Cc1c(C(=O)C/C(=N/NC(=O)C[N+](C)(C)C)C(=O)Nc2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-] ZINC000017194876 KD Annotated Reactive COC(=O)OC[C@@H]1O[C@@H](N2C(O)=NC(=O)[C@H](I)[C@@H]2N=[N+]=[N-])C[C@@H]1OC(=O)OC ZINC000017214591 KD Annotated Reactive COC(=O)OC[C@H]1O[C@@H](N2C(=O)N=C(O)[C@H](I)[C@@H]2N=[N+]=[N-])C[C@@H]1OC(=O)OC ZINC000017214594 KD Annotated Reactive COC(=O)OC[C@@H]1O[C@H](N2C(=O)N=C(O)[C@H](I)[C@@H]2N=[N+]=[N-])C[C@@H]1OC(=O)OC ZINC000017214597 KD Annotated Reactive COC(=O)OC[C@H]1O[C@H](N2C(=O)N=C(O)[C@H](I)[C@@H]2N=[N+]=[N-])C[C@@H]1OC(=O)OC ZINC000017214599 KD Annotated Reactive CC(=O)O[C@@H]1[C@H](Nc2nc(NCc3ccccc3)n(C)c(=O)c2N=O)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000017224189 KD Annotated Anodyne CC(=O)O[C@H]1CO[C@@H](Nc2nc(NCc3ccccc3)n(C)c(=O)c2N=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017224192 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](Nc2nc(NCc3ccccc3)n(C)c(=O)c2N=O)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000017224194 KD Annotated Anodyne CC(=O)O[C@H]1CO[C@H](Nc2nc(NCc3ccccc3)n(C)c(=O)c2N=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017224197 KD Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017259079 KD Annotated Mild CC(=O)OC[C@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017259083 KD Annotated Mild CC(C)C[C@@H](C(=O)O)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CCC(=O)O)C(=O)O)nn3)c2)nn1 ZINC000017307019 KD Annotated Anodyne COC(=O)[C@H](CCCCN)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CC(C)C)C(=O)O)nn3)c2)nn1 ZINC000017307060 KD Annotated Anodyne CC[C@H](C)[C@@H](C(=O)O)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CCCCN)C(=O)OC)nn3)c2)nn1 ZINC000017307080 KD Annotated Anodyne CC[C@H](C)[C@H](C(=O)O)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CCCCN)C(=O)OC)nn3)c2)nn1 ZINC000017307082 KD Annotated Anodyne NC(=O)[C@@H]1C[C@]2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000017307154 KD Annotated Bother NC(=O)[C@@H]1C[C@@]2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000017307157 KD Annotated Bother Cc1c(C(=O)N2C[C@]3(CC(c4cccc(NC(=O)[C@H]5CCC(=O)N5)c4)=NO3)C[C@@H]2C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017307183 KD Annotated Bother Cc1c(C(=O)N2C[C@@]3(CC(c4cccc(NC(=O)[C@H]5CCC(=O)N5)c4)=NO3)C[C@@H]2C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017307187 KD Annotated Bother NC(=O)[C@H]1C[C@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)[C@H]1CCC(=O)N1 ZINC000017307339 KD Annotated Anodyne NC(=O)[C@H]1C[C@@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)[C@H]1CCC(=O)N1 ZINC000017307343 KD Annotated Anodyne C[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(-c2cn([C@@H](C)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)nn1 ZINC000017307493 KD Annotated Anodyne COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C[C@H]2CCCO2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 ZINC000017414147 KD Annotated Anodyne COC(=O)C(=O)NC1=CS(=O)(=O)O[C@@]12[C@@H](COCc1ccccc1)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C ZINC000170080106 KD Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c1=O ZINC000170080112 KD 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)CC(=O)O)c1=O ZINC000170080679 KD 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)CC(=O)O)c1=O ZINC000170080682 KD 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)CC(=O)O)c1=O ZINC000170080685 KD 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)CC(=O)O)c1=O ZINC000170080687 KD 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)CC(N)=O)c1=O ZINC000170080737 KD 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)CC(N)=O)c1=O ZINC000170080740 KD 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)CC(N)=O)c1=O ZINC000170080743 KD 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)CC(N)=O)c1=O ZINC000170080746 KD Annotated Reactive Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)OCc2ccccc2)c1=O ZINC000170171200 KD Annotated Reactive Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)OCc2ccccc2)c1=O ZINC000170171203 KD Annotated Reactive Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)OCc2ccccc2)c1=O ZINC000170171204 KD Annotated Reactive Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)OCc2ccccc2)c1=O ZINC000170171207 KD Annotated Reactive Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)c(=O)n(CC(=O)OCc2ccccc2)c1=O ZINC000170171234 KD Annotated Reactive Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)c(=O)n(CC(=O)OCc2ccccc2)c1=O ZINC000170171237 KD Annotated Reactive C/C=C1/C(=N)[C@@]2(OS1(=O)=O)[C@@H](CO)O[C@@H](n1cc(C)c(=O)[nH]c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C ZINC000170174626 KD Annotated Reactive C/C=C1/C(=N)[C@]2(OS1(=O)=O)[C@@H](CO)O[C@@H](n1cc(C)c(=O)[nH]c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C ZINC000170174630 KD Annotated Reactive Cc1ccccc1-n1c(O)c(C(c2ccncc2)c2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)c(=O)[nH]c1=O ZINC000017527494 KD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1 ZINC000017544594 KD Annotated Anodyne CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000017544618 KD Annotated Mild CCCCS(=O)(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccc(OC)cc4[C@]23C[C@H]1C(=O)OC ZINC000017544630 KD Annotated Clean CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC(=O)OC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12 ZINC000017545644 KD Annotated Mild NC(=O)C1(NC(=O)[C@@H]2C[C@]3(CC(c4cccc(NC(=O)[C@@H]5CCC(=O)N5)c4)=NO3)CN2C(=O)Cc2ccc(Cl)cc2)CC1 ZINC000017576798 KD Annotated Anodyne COC(=O)CCC(=O)O[C@]1(C)C(=O)C2=CN(C(CO)CO)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017596081 KD Annotated Mild COC(=O)CCC(=O)O[C@@]1(C)C(=O)C2=CN(C(CO)CO)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000017596083 KD Annotated Mild COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@H](C(=O)OC)[C@H]3C(=O)OC ZINC000017611401 KD Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@@H](C(=O)OC)[C@H]3C(=O)OC ZINC000017611404 KD Annotated Anodyne CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]13 ZINC000017611538 KD 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(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@@H]1C(=O)OC ZINC000017653646 KD 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(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@@H]1C(=O)OC ZINC000017653648 KD 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(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@@H]1C(=O)OC ZINC000017653651 KD 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(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@@H]1C(=O)OC ZINC000017653653 KD Annotated Clean COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2cccs2)C3=N1 ZINC000017654327 KD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C3=N1 ZINC000017654331 KD Annotated Bother COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1 ZINC000017654336 KD Annotated Clean COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C3=N1 ZINC000017654339 KD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1 ZINC000017654341 KD Annotated Anodyne C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccc(OC)cc4[C@]23C[C@H]1C(=O)OC ZINC000017654352 KD Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C#N)cc2)C3=N1 ZINC000017654354 KD Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C3=N1 ZINC000017654358 KD Annotated Bother COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C#N)cc2)C3=N1 ZINC000017654368 KD Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1 ZINC000017654375 KD Annotated Clean COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1 ZINC000017654382 KD Annotated Clean COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc4c(c2)OCCN4C)C3=N1 ZINC000017654385 KD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc4c(c2)OCCN4C)C3=N1 ZINC000017654401 KD Annotated Anodyne C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(CC#CC)c4ccccc4[C@]23C[C@H]1C(=O)OC ZINC000017654404 KD Annotated Mild C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4ccc(C#N)cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000017654408 KD Annotated Mild CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)CCCC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000017654410 KD Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2cccs2)C3=N1 ZINC000017654413 KD Annotated Clean CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000017654420 KD Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1 ZINC000017654422 KD Annotated Clean CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4ccc(C#N)cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000017654424 KD Annotated Mild CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4ccc(OC)cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000017654426 KD Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C3=N1 ZINC000017654428 KD Annotated Clean COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C#N)cc2)C3=N1 ZINC000017654434 KD Annotated Mild C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4c(C)noc4C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000017654436 KD Annotated Mild C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)CCCC)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000017654438 KD Annotated Mild C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000017654442 KD Annotated Mild CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4c(C)noc4C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000017654443 KD 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(C)C(=O)[C@@H]2[C@@H]3C1 ZINC000017654768 KD 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)NC(=O)[C@@H]2[C@@H]3C1 ZINC000017654772 KD 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(C(=O)OC)=C(C(=O)OC)[C@@H]3C1 ZINC000017654778 KD 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(C(=O)OC)=C(C(=O)OC)[C@@H]3C1 ZINC000017654780 KD Annotated Mild COC(=O)CN1C(=O)[C@H]2[C@@H](C)C3=C4[C@@H](CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@H]4[C@](C)(NC(=O)c4ccccc4)C3=O)[C@H]2C1=O ZINC000017654787 KD 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)n2c(=O)n(-c4ccccc4)c(=O)n2[C@@H]3C1 ZINC000017654822 KD 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)NC(=O)[C@@H]2[C@@H]3C1 ZINC000017654836 KD Annotated Mild COC(=O)CN1C(=O)[C@H]2[C@@H](C)C3=C4[C@@H](CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@H]4[C@@](C)(NC(=O)c4ccccc4)C3=O)[C@H]2C1=O ZINC000017654838 KD Annotated Mild COC(=O)CN1C(=O)[C@H]2[C@@H](C)C3=C4[C@@H](CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@H]4C4(CCCCC4)C3=O)[C@H]2C1=O ZINC000017654849 KD Annotated Mild COC(=O)CN1C(=O)[C@H]2[C@@H](C)C3=C4[C@@H](CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@@H]4C4(CCCCC4)C3=O)[C@H]2C1=O ZINC000017654851 KD Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H](CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@H]31)[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]1[C@H]2C ZINC000017654857 KD Annotated Mild CCC1(CC)C(=O)C2=C3[C@@H](CC(C(=O)OC)=C[C@@H](C(=O)OC)[C@@H]31)[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]1[C@H]2C ZINC000017654860 KD Annotated Mild COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@]2(CC(C)C)NC(=O)c2ccccc2)[C@H](C)n2c(=O)n(C)c(=O)n2[C@@H]3C1 ZINC000017654864 KD Annotated Mild COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@@]2(CC(C)C)NC(=O)c2ccccc2)[C@H](C)n2c(=O)n(C)c(=O)n2[C@@H]3C1 ZINC000017654869 KD 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)N1Cc1ccccc1 ZINC000017918749 KD Annotated Mild COc1ccc(COC(=O)N/N=C2\C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C[C@@H]5CCCO5)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000018056503 KD Annotated Reactive COc1ccc(COC(=O)N/N=C2\C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccc6c(c5)OCO6)C(=O)[C@@H]4CC[C@@H]23)cc1 ZINC000018101582 KD Annotated Reactive O=C1[C@H]2Cc3ccccc3CN2C(=O)N1CN1CCN(CN2C(=O)[C@H]3Cc4ccccc4CN3C2=O)CC1 ZINC000019365367 KD Annotated Anodyne O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CN1CCN(CN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)CC1 ZINC000019365368 KD Annotated Anodyne COC(=O)c1ccc(O[P@@](=O)(N[C@H](C)C(=O)OC)OC[C@H]2C=C[C@H](Cn3cc(C)c(=O)[nH]c3=O)O2)cc1 ZINC000194859788 KD Annotated Anodyne COC(=O)c1ccc(O[P@@](=O)(N[C@@H](C)C(=O)OC)OC[C@H]2C=C[C@H](Cn3cc(C)c(=O)[nH]c3=O)O2)cc1 ZINC000194859804 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)C(C)C)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195050310 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000195050331 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195056492 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195056511 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000195056525 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000195056540 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195071307 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195071325 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000195071342 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000195071357 KD Annotated Anodyne CC(C)CN(CC(=O)N(Cc1cccnc1)NC(=O)OCc1ccccc1)/N=C/c1cccc(B(O)O)c1 ZINC000195071653 KD Annotated Reactive CC(C)CN(NC(=O)OCc1ccccc1)C(=O)CN(Cc1cccnc1)/N=C/c1cccc(B(O)O)c1 ZINC000195076432 KD Annotated Reactive CC(=O)OC[C@@H]1O[C@H](n2cc([C@@H]3C(C#N)=C(N)O[C@H]4C[C@@H](c5ccc(N(C)C)cc5)CC(=O)[C@H]43)c(=O)[nH]c2=O)C[C@H]1OC(C)=O ZINC000195114204 KD Annotated Reactive CC(=O)OC[C@@H]1O[C@H](n2cc([C@@H]3C(C#N)=C(N)O[C@H]4C[C@H](c5ccc(N(C)C)cc5)CC(=O)[C@H]43)c(=O)[nH]c2=O)C[C@H]1OC(C)=O ZINC000195114216 KD Annotated Reactive CC(=O)OC[C@@H]1O[C@H](n2cc([C@@H]3C(C#N)=C(N)O[C@@H]4C[C@@H](c5ccc(N(C)C)cc5)CC(=O)[C@@H]34)c(=O)[nH]c2=O)C[C@H]1OC(C)=O ZINC000195114230 KD Annotated Reactive CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](NC(=O)[C@H](N)CC(C)C)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000195162061 KD Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000195162073 KD Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)[C@H](N)CC(C)C)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000195162085 KD Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000195162091 KD Annotated Clean Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3NC(=O)NC(=O)c3ccccc3)[C@H]2O)c(=O)n(C)c1=O ZINC000195176238 KD Annotated Reactive C[C@@H](O/N=C1/[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@@H](O)[C@@H]2O[C@H]12)c1cn([C@@H](CO)Cc2ccccc2)nn1 ZINC000195189877 KD Annotated Mild C[C@@H](O/N=C1\[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@@H](O)[C@@H]2O[C@H]12)c1cn([C@@H](CO)Cc2ccccc2)nn1 ZINC000195189895 KD Annotated Mild C[C@H](O/N=C1/[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@@H](O)[C@@H]2O[C@H]12)c1cn([C@@H](CO)Cc2ccccc2)nn1 ZINC000195189907 KD Annotated Mild C[C@H](O/N=C1\[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@@H](O)[C@@H]2O[C@H]12)c1cn([C@@H](CO)Cc2ccccc2)nn1 ZINC000195189918 KD Annotated Mild COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@@H](C)[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)C[C@H](C)[C@@H]2O ZINC000195289063 KD Annotated Mild COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@@H](C)[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)C[C@H](C)[C@@H]2O ZINC000195289089 KD Annotated Mild COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@@H](C)[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)C[C@H](C)[C@@H]2O ZINC000195289104 KD Annotated Mild CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195293793 KD Annotated Clean COc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@@H]4[C@@H](O)[C@H]1[C@H]1[C@H](O)[C@H]3C(O)=C3C(=O)c5c(O)cc(OC)cc5C(=O)[C@]341)C2=O ZINC000195321272 KD Annotated Mild COc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@@H]4[C@@H](O)[C@H]1[C@H]1[C@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(OC)cc5C(=O)[C@]341)C2=O ZINC000195321281 KD Annotated Mild COc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@@H]4[C@@H](O)[C@H]1[C@@H]1[C@H](O)[C@H]3C(O)=C3C(=O)c5c(O)cc(OC)cc5C(=O)[C@]341)C2=O ZINC000195321288 KD Annotated Mild COc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@H]4[C@@H](O)[C@H]1[C@@H]1[C@H](O)[C@H]3C(O)=C3C(=O)c5c(O)cc(OC)cc5C(=O)[C@@]314)C2=O ZINC000195321298 KD Annotated Mild Cc1cn([C@@H]2O[C@H](CO)[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 ZINC000195324716 KD Annotated Reactive CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195334212 KD Annotated Clean CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)C(C)C)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195336179 KD Annotated Bother COC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc([N+](=O)[O-])cc1 ZINC000195342974 KD Annotated Bother COC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(C(C)=O)c1 ZINC000195351208 KD Annotated Anodyne COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(C(C)=O)c1 ZINC000195351216 KD Annotated Anodyne COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C#N)cc1 ZINC000195352004 KD Annotated Mild CC(=O)OC[C@@H]1O[C@@H](COC[C@@H]2[C@H](COC(C)=O)O[C@@H](N(CC(C)C)C(=O)N(CCCl)N=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195357464 KD Annotated Reactive CC(=O)OC[C@@H]1O[C@@H](COC[C@@H]2[C@H](COC(C)=O)O[C@H](N(CC(C)C)C(=O)N(CCCl)N=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195357471 KD Annotated Reactive CC(=O)OC[C@@H]1O[C@@H](COC[C@@H]2[C@@H](COC(C)=O)O[C@@H](N(CC(C)C)C(=O)N(CCCl)N=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195357479 KD Annotated Reactive CC(=O)OC[C@@H]1O[C@@H](COC[C@@H]2[C@@H](COC(C)=O)O[C@H](N(CC(C)C)C(=O)N(CCCl)N=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195357487 KD Annotated Reactive CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195357714 KD Annotated Bother COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1 ZINC000195364591 KD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@]23C[C@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1 ZINC000195364602 KD Annotated Anodyne O=C(Nc1ccc2c(c1)B(O)OC2)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 ZINC000195364906 KD Annotated Anodyne O=C(Nc1ccc2c(c1)B(O)OC2)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 ZINC000195364916 KD Annotated Anodyne O=C(Nc1ccc2c(c1)B(O)OC2)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 ZINC000195364922 KD Annotated Anodyne O=C(Nc1ccc2c(c1)B(O)OC2)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 ZINC000195364931 KD 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)N3Cc4cccc(F)c4C3)CN2C1=O)Oc1ccc2c(c1)B(O)OC2 ZINC000195364946 KD 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)N3Cc4cccc(F)c4C3)CN2C1=O)Oc1ccc2c(c1)B(O)OC2 ZINC000195364954 KD 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)N3Cc4cccc(F)c4C3)CN2C1=O)Oc1ccc2c(c1)B(O)OC2 ZINC000195364967 KD 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)N3Cc4cccc(F)c4C3)CN2C1=O)Oc1ccc2c(c1)B(O)OC2 ZINC000195364975 KD 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)N3Cc4cccc(F)c4C3)CN2C1=O)Oc1ccc2c(c1)COB2O ZINC000195366259 KD 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)N3Cc4cccc(F)c4C3)CN2C1=O)Oc1ccc2c(c1)COB2O ZINC000195366267 KD 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)N3Cc4cccc(F)c4C3)CN2C1=O)Oc1ccc2c(c1)COB2O ZINC000195366276 KD 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)N3Cc4cccc(F)c4C3)CN2C1=O)Oc1ccc2c(c1)COB2O ZINC000195366284 KD Annotated Anodyne O=C(NCc1ccc2c(c1)B(O)OC2)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 ZINC000195367376 KD Annotated Anodyne O=C(NCc1ccc2c(c1)B(O)OC2)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 ZINC000195367384 KD Annotated Anodyne O=C(NCc1ccc2c(c1)B(O)OC2)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 ZINC000195367396 KD Annotated Anodyne O=C(NCc1ccc2c(c1)B(O)OC2)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 ZINC000195367404 KD Annotated Anodyne O=C(Nc1cc2c(cc1F)COB2O)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 ZINC000195367413 KD Annotated Anodyne O=C(Nc1cc2c(cc1F)COB2O)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 ZINC000195367422 KD Annotated Anodyne O=C(Nc1cc2c(cc1F)COB2O)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 ZINC000195367432 KD Annotated Anodyne O=C(Nc1cc2c(cc1F)COB2O)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 ZINC000195367438 KD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1 ZINC000195369129 KD Annotated Clean COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@]23C[C@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1 ZINC000195369143 KD Annotated Clean C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(CC=C)c4ccccc4[C@]23C[C@@H]1C(=O)OC ZINC000195374695 KD Annotated Mild C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(CC=C)c4ccccc4[C@@]23C[C@H]1C(=O)OC ZINC000195374701 KD Annotated Mild COc1ccc(COC(=O)N/N=C2\C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]23)cc1 ZINC000195375380 KD Annotated Reactive COc1ccc(COC(=O)N/N=C2\C[C@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]23)cc1 ZINC000195375391 KD Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@H](C(=O)OC)N(C(=O)NCCBr)C3=N1 ZINC000195375923 KD Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@]23C[C@H](C(=O)OC)N(C(=O)NCCBr)C3=N1 ZINC000195375989 KD Annotated Reactive O=C(NC12C3[C@@H]4[C@@H]1C1[C@H]2[C@@H]3C4(Br)C12OCCO2)NC12C3[C@@H]4[C@@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2 ZINC000195376714 KD Annotated Anodyne O=C(NC12C3[C@@H]4[C@@H]1C1[C@H]2[C@H]3C4(Br)C12OCCO2)NC12C3[C@@H]4[C@@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2 ZINC000195376719 KD Annotated Anodyne O=C(NC12C3[C@H]4[C@@H]1C1[C@H]2[C@H]3C4(Br)C12OCCO2)NC12C3[C@@H]4[C@@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2 ZINC000195376725 KD Annotated Anodyne CCOC(=O)N1CCN([N+]([O-])=NOc2cc(O/N=[N+](\[O-])N(CC)CC)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000195377137 KD Annotated Clean COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@H](C(=O)OC)N(C(=O)NCCBr)C3=N1 ZINC000195378323 KD Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@H](C(=O)OC)N(C(=O)NCCBr)C3=N1 ZINC000195378334 KD Annotated Reactive CCN(CC)CCCN1C(=O)C2=C(C1=O)[C@@H]1N(C)c3ccccc3[C@]13C[C@@H](CO)N(C(=O)CCC(=O)OC)C3=N2 ZINC000195379339 KD Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)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 ZINC000195403485 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)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 ZINC000195403492 KD Annotated Mild Cc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)C(=O)[C@@H]2[C@H](O)[C@H]1[C@H]1[C@H](O)CC(O)=C3C(=O)c4c(O)cc(C)c(O)c4C(=O)[C@]321 ZINC000195410407 KD Annotated Mild Cc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)C(=O)[C@@H]2[C@H](O)[C@H]1[C@H]1[C@@H](O)CC(O)=C3C(=O)c4c(O)cc(C)c(O)c4C(=O)[C@]321 ZINC000195410416 KD Annotated Mild Cc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)C(=O)[C@@H]2[C@H](O)[C@H]1[C@@H]1[C@H](O)CC(O)=C3C(=O)c4c(O)cc(C)c(O)c4C(=O)[C@@]312 ZINC000195410424 KD Annotated Mild Cc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)C(=O)[C@@H]2[C@H](O)[C@H]1[C@@H]1[C@@H](O)CC(O)=C3C(=O)c4c(O)cc(C)c(O)c4C(=O)[C@@]312 ZINC000195410432 KD Annotated Mild COC(=O)CCC(=O)N1C2=NC3=C(C(=O)N(Cc4ccc5c(c4)OCO5)C3=O)[C@@H]3N(C)c4ccccc4[C@]23C[C@@H]1CO ZINC000195420191 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000195425001 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000195425010 KD 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(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000195428347 KD 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(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000195428355 KD 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(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000195428365 KD Annotated Clean in-vitro CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@@H](O)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000195428373 KD Annotated Clean CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195430029 KD Annotated Clean CC(=O)N[C@@H]1[C@H](O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195430036 KD Annotated Clean CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000195430043 KD Annotated Clean CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000195430049 KD Annotated Clean CO[C@@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H](OC)[C@H](OC(N)=O)/C(C)=C\[C@@H](C)[C@@H]1O)C2=O ZINC000195431032 KD Annotated Mild CO[C@@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C/[C@@H](OC)[C@H](OC(N)=O)/C(C)=C\[C@@H](C)[C@@H]1O)C2=O ZINC000195431037 KD 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](O)[C@@H](C)O1 ZINC000195431676 KD 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](O)[C@@H](C)O1 ZINC000195431684 KD Annotated Clean C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](NC(=O)Nc1cc2c(cc1F)COB2O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 ZINC000195436144 KD Annotated Mild COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@H]3O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N2C)cc1 ZINC000195436957 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@H]3O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000195436970 KD Annotated Anodyne C/C(=N/O)C(=O)N[C@H](C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C/NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21)C(C)C ZINC000195441539 KD Annotated Mild CC(C)[C@H](NC(=O)[C@@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C/NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21 ZINC000195441560 KD Annotated Anodyne CCN1C(=O)[C@@H]2[C@@H](CC[C@H]3/C(=N/O[C@@H](C)c4cn([C@@H](CO)Cc5ccccc5)nn4)C[C@H](O)[C@H](O)[C@@H]23)C1=O ZINC000195448055 KD Annotated Mild CCN1C(=O)[C@@H]2[C@@H](CC[C@H]3/C(=N\O[C@@H](C)c4cn([C@@H](CO)Cc5ccccc5)nn4)C[C@H](O)[C@H](O)[C@@H]23)C1=O ZINC000195448062 KD Annotated Mild CCN1C(=O)[C@H]2CC[C@H]3/C(=N/O[C@@H](C)c4cn([C@@H](CO)Cc5ccccc5)nn4)C[C@H](O)[C@H](O)[C@H]3[C@@H]2C1=O ZINC000195448071 KD Annotated Mild CCN1C(=O)[C@H]2CC[C@H]3/C(=N\O[C@@H](C)c4cn([C@@H](CO)Cc5ccccc5)nn4)C[C@H](O)[C@H](O)[C@H]3[C@@H]2C1=O ZINC000195448078 KD Annotated Mild CC(C)[C@H](NC(=O)[C@@H](C)[N+](C)(C)[O-])C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C/NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21 ZINC000195452011 KD Annotated Mild CC(C)[C@H](NC(=O)[C@H](C)[N+](C)(C)[O-])C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C/NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21 ZINC000195452021 KD Annotated Mild CC(C)[C@H](NC(=O)[C@@H](C)N(C)C=O)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C/NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21 ZINC000195452032 KD Annotated Anodyne CC(C)[C@H](NC(=O)[C@H](C)N(C)C=O)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C/NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21 ZINC000195452043 KD Annotated Anodyne CC(C)[C@H](NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C/NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21 ZINC000195452050 KD Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)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 ZINC000195456439 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)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 ZINC000195456446 KD Annotated Mild CCc1c(OC(C)=O)c2c(N[C@@H]3OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)nc2oc1=O ZINC000195457412 KD Annotated Anodyne CCc1c(OC(C)=O)c2c(N[C@H]3OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)nc2oc1=O ZINC000195457419 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195466961 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1OCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000195466966 KD Annotated Anodyne CC1(C(=O)NCCN(CCNC(=O)C2(C)C[C@@]3(C)C[C@@](C)(C2)C(=O)NC3=O)CCNC(=O)C2(C)C[C@@]3(C)C[C@@](C)(C2)C(=O)NC3=O)C[C@@]2(C)C[C@@](C)(C1)C(=O)NC2=O ZINC000195468067 KD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1 ZINC000195468158 KD Annotated Clean COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@]23C[C@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1 ZINC000195468163 KD Annotated Clean COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@H](C(=O)OC)N(C(=O)NCCBr)C3=N1 ZINC000195468226 KD Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@]23C[C@H](C(=O)OC)N(C(=O)NCCBr)C3=N1 ZINC000195468231 KD Annotated Reactive CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195468842 KD Annotated Clean CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000195468849 KD Annotated Clean CC(C)C(=O)OC[C@H]1O[C@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C ZINC000195471652 KD Annotated Anodyne CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(/C=N\Nc1nc2ccccc2c(=O)[nH]1)=N/Nc1nc2ccccc2c(=O)[nH]1 ZINC000195475146 KD Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(/C=N\Nc1nc2ccccc2c(=O)[nH]1)=N/Nc1nc2ccccc2c(=O)[nH]1 ZINC000195475153 KD Annotated Mild CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(/C=N\Nc1nc2ccccc2c(=O)[nH]1)=N/Nc1nc2ccccc2c(=O)[nH]1 ZINC000195475159 KD Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(/C=N\Nc1nc2ccccc2c(=O)[nH]1)=N/Nc1nc2ccccc2c(=O)[nH]1 ZINC000195475163 KD Annotated Mild COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2[C@@H]2O[C@@H](CO[C@@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]c2ccccc12 ZINC000195479865 KD Annotated Anodyne COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2[C@H]2O[C@@H](CO[C@@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]c2ccccc12 ZINC000195479867 KD Annotated Anodyne COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2[C@@H]2O[C@H](CO[C@@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]c2ccccc12 ZINC000195479872 KD Annotated Anodyne COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2[C@H]2O[C@H](CO[C@@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]c2ccccc12 ZINC000195479876 KD Annotated Anodyne CC(=O)N[C@@H]1[C@@H](OCC(=O)NCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)[C@@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195484637 KD Annotated Bother CC(=O)N[C@H]1[C@@H](OCC(=O)NCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)[C@@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195484642 KD Annotated Bother CC(=O)N[C@@H]1[C@H](OCC(=O)NCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)[C@@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195484646 KD Annotated Bother CC(=O)N[C@H]1[C@H](OCC(=O)NCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)[C@@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195484649 KD Annotated Bother CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195487334 KD Annotated Bother CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195487339 KD Annotated Bother CC(=O)N[C@@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195487342 KD Annotated Bother CC(=O)N[C@@H]1[C@H](O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195487345 KD Annotated Bother CC/C(C)=C1\OC(=O)[C@H](C)[C@@H](O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O ZINC000195488055 KD Annotated Anodyne CC/C(C)=C1\OC(=O)[C@@H](C)[C@H](O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O ZINC000195488057 KD Annotated Anodyne 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)N1Cc1ccccc1 ZINC000195488955 KD 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)N1Cc1ccccc1 ZINC000195488960 KD 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)N1Cc1ccccc1 ZINC000195488962 KD 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)N1Cc1ccccc1 ZINC000195488966 KD Annotated Mild COc1ccc(COC(=O)N/N=C2\C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]23)cc1 ZINC000195489109 KD Annotated Reactive COc1ccc(COC(=O)N/N=C2\C[C@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]23)cc1 ZINC000195489116 KD Annotated Reactive O=C(N/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12)OCc1ccccc1 ZINC000195490183 KD Annotated Reactive O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12)OCc1ccccc1 ZINC000195490188 KD Annotated Reactive O=C(N/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12)OCc1ccccc1 ZINC000195490193 KD Annotated Reactive O=C(N/N=C1/C[C@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12)OCc1ccccc1 ZINC000195490197 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\O)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000195490483 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N\O)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000195490489 KD Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@H](C(=O)OC)N(C(=O)NC2CCCC2)C3=N1 ZINC000195490557 KD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@H](C(=O)OC)N(C(=O)NC2CCCC2)C3=N1 ZINC000195490564 KD Annotated Anodyne O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3cccc(B(O)O)c3)CC2)cnn1-c1cccc(Cl)c1 ZINC000195490909 KD Annotated Reactive CCO[C@H]1SC(SC)=NN1C(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N1N=C(SC)S[C@@H]1OCC ZINC000195493627 KD Annotated Anodyne CCO[C@H]1SC(SC)=NN1C(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N1N=C(SC)S[C@H]1OCC ZINC000195493631 KD Annotated Anodyne CCO[C@H]1SC(SC)=NN1C(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N1N=C(SC)S[C@@H]1OCC ZINC000195493635 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195495924 KD Annotated Clean CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195495930 KD Annotated Clean CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1OCC(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000195495932 KD Annotated Clean CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000195495935 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000195498701 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000195498704 KD Annotated Mild CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1N1C(=O)C(=O)c2cc(Br)c([N+](=O)[O-])cc21 ZINC000195500254 KD Annotated Bother CC(=O)O[C@H]1CO[C@@H](N2C(=O)C(=O)c3cc(Br)c([N+](=O)[O-])cc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195500256 KD Annotated Bother CC(=O)O[C@@H]1[C@@H](N2C(=O)C(=O)c3cc(Br)c([N+](=O)[O-])cc32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000195500259 KD Annotated Bother CC(=O)O[C@H]1CO[C@H](N2C(=O)C(=O)c3cc(Br)c([N+](=O)[O-])cc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195500261 KD Annotated Bother Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1N[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000195500299 KD Annotated Anodyne Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1N[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000195500302 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)C[C@@H](C)O1 ZINC000195502046 KD Annotated Clean CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)NCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195503236 KD Annotated Clean CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195503238 KD Annotated Clean CC(=O)N[C@@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)NCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195503241 KD Annotated Clean CC(=O)N[C@@H]1[C@H](O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195503243 KD Annotated Clean CO[C@H]1C(=[N+]=[N-])C(=O)NC(=O)N1[C@@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@@H]1O ZINC000195503359 KD Annotated Clean CO[C@@H]1C(=[N+]=[N-])C(=O)NC(=O)N1[C@@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@@H]1O ZINC000195503362 KD Annotated Clean CO[C@H]1C(=[N+]=[N-])C(=O)NC(=O)N1[C@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@@H]1O ZINC000195503365 KD Annotated Clean CO[C@@H]1C(=[N+]=[N-])C(=O)NC(=O)N1[C@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@@H]1O ZINC000195503368 KD Annotated Clean C=CCN1C(=O)/C(=C/c2ccco2)N=C1S[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195503746 KD Annotated Mild C=CCN1C(=O)/C(=C/c2ccco2)N=C1S[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195503749 KD Annotated Mild CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)NCCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195504344 KD Annotated Clean CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195504347 KD Annotated Clean CC(=O)N[C@@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)NCCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195504351 KD Annotated Clean CC(=O)N[C@@H]1[C@H](O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195504354 KD Annotated Clean CCN(CC)[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 ZINC000195504480 KD Annotated Clean CCN(CC)[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 ZINC000195504484 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195505584 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195505587 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195505590 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195505592 KD 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]([N+](C)(C)C)[C@@H](O)[C@@H](C)O1 ZINC000195507605 KD 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]([N+](C)(C)C)[C@@H](O)[C@@H](C)O1 ZINC000195507608 KD 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]([N+](C)(C)C)[C@@H](O)[C@@H](C)O1 ZINC000195507609 KD 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]([N+](C)(C)C)[C@@H](O)[C@@H](C)O1 ZINC000195507612 KD Annotated Clean O=C(O)[C@H]1[C@@H](c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N(c2ccncc2)[C@@H]1C(=O)N[C@H](CO)C(=O)O ZINC000195509142 KD Annotated Bother O=C(O)[C@H](CO)NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H](c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N1c1ccncc1 ZINC000195509145 KD Annotated Bother O=C(O)[C@H]1[C@@H](c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N(c2ccncc2)[C@H]1C(=O)N[C@H](CO)C(=O)O ZINC000195509148 KD Annotated Bother O=C(O)[C@H](CO)NC(=O)[C@H]1[C@@H](C(=O)O)[C@@H](c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N1c1ccncc1 ZINC000195509150 KD Annotated Bother CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)NCCCN[C@@H]2c3ccccc3Nc3cccc([N+](=O)[O-])c32)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195509864 KD Annotated Bother CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCN[C@@H]2c3ccccc3Nc3cccc([N+](=O)[O-])c32)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195509866 KD Annotated Bother CC(=O)N[C@@H]1[C@H](O[C@@H](C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)NCCCN[C@@H]2c3ccccc3Nc3cccc([N+](=O)[O-])c32)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195509869 KD Annotated Bother CC(=O)N[C@@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCN[C@@H]2c3ccccc3Nc3cccc([N+](=O)[O-])c32)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195509872 KD Annotated Bother COc1cccc2c1C(=O)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](I)[C@@H](C)O1 ZINC000195509951 KD Annotated Reactive COc1cccc2c1C(=O)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](I)[C@@H](C)O1 ZINC000195509953 KD Annotated Reactive COc1cccc2c1C(=O)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](I)[C@@H](C)O1 ZINC000195509955 KD Annotated Reactive C[Si](C)(OCCS(=O)(=O)O)OC(=C1S(=O)(=O)OCCOS1(=O)=O)c1cccc2ccccc12 ZINC000195511732 KD Annotated Reactive CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c2c(OC(C)=O)c(C)c(=O)oc2n1 ZINC000195514628 KD Annotated Anodyne CSc1nc(N[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c2c(OC(C)=O)c(C)c(=O)oc2n1 ZINC000195514629 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195515019 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](O[C@@H](C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195515021 KD Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)/C(=C/C)COC(C)=O)C[C@@]1(CO1)[C@H]1[C@@H](OC(=O)/C(=C/C)CO)C=C(C)[C@H]21 ZINC000195515684 KD Annotated Mild C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]3[C@]3(CO3)C[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 ZINC000195515686 KD Annotated Mild C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@H](OC(=O)/C(=C/C)CO)[C@@H]3[C@]3(CO3)C[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 ZINC000195515688 KD Annotated Mild Cc1cc(O)c2c(c1O)C(=O)[C@@]13C(=C(O)[C@@H]4[C@H](O)[C@H]1[C@H]1[C@H](O)[C@H]3C(O)=C3C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@]341)C2=O ZINC000195515722 KD Annotated Mild Cc1cc(O)c2c(c1O)C(=O)[C@@]13C(=C(O)[C@@H]4[C@H](O)[C@H]1[C@H]1[C@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@]341)C2=O ZINC000195515724 KD Annotated Mild Cc1cc(O)c2c(c1O)C(=O)[C@@]13C(=C(O)[C@@H]4[C@H](O)[C@H]1[C@H]1[C@@H](O)[C@H]3C(O)=C3C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@]341)C2=O ZINC000195515726 KD Annotated Mild Cc1cc(O)c2c(c1O)C(=O)[C@@]13C(=C(O)[C@@H]4[C@H](O)[C@H]1[C@H]1[C@@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@]341)C2=O ZINC000195515728 KD Annotated Mild COc1ccc2nc3cc(Cl)ccc3c(NCCC(=O)OC[C@@H](O)[C@@H](O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc3ccccc3)[C@H](C=O)NC(C)=O)c2c1 ZINC000195516090 KD Annotated Mild COc1ccc2nc3cc(Cl)ccc3c(NCCC(=O)OC[C@H](O)[C@@H](O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc3ccccc3)[C@H](C=O)NC(C)=O)c2c1 ZINC000195516092 KD Annotated Mild COc1ccc2nc3cc(Cl)ccc3c(NCCC(=O)OC[C@@H](O)[C@H](O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc3ccccc3)[C@H](C=O)NC(C)=O)c2c1 ZINC000195516093 KD Annotated Mild COc1ccc2nc3cc(Cl)ccc3c(NCCC(=O)OC[C@H](O)[C@H](O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc3ccccc3)[C@H](C=O)NC(C)=O)c2c1 ZINC000195516095 KD 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](O)[C@@H](N)[C@@H]1Br ZINC000195516738 KD 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](O)[C@@H](N)[C@@H]1Br ZINC000195516740 KD 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](O)[C@@H](N)[C@@H]1Br ZINC000195516742 KD 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](O)[C@@H](N)[C@@H]1Br ZINC000195516744 KD Annotated Reactive COC(=O)CC[C@@H](NC(=O)[C@@H](C)NC(=O)CO[C@@H]1[C@@H](O)[C@@H](OC(=O)CCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)O[C@@H](OCc2ccccc2)[C@@H]1NC(C)=O)C(N)=O ZINC000195517284 KD Annotated Clean COC(=O)CC[C@H](NC(=O)[C@@H](C)NC(=O)CO[C@@H]1[C@@H](O)[C@@H](OC(=O)CCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)O[C@@H](OCc2ccccc2)[C@@H]1NC(C)=O)C(N)=O ZINC000195517286 KD Annotated Clean COC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CO[C@@H]1[C@@H](O)[C@@H](OC(=O)CCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)O[C@@H](OCc2ccccc2)[C@@H]1NC(C)=O)C(N)=O ZINC000195517287 KD Annotated Clean COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)CO[C@@H]1[C@@H](O)[C@@H](OC(=O)CCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)O[C@@H](OCc2ccccc2)[C@@H]1NC(C)=O)C(N)=O ZINC000195517289 KD Annotated Clean CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)NCCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195518037 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](O[C@@H](C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)NCCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195518039 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195525122 KD Annotated Bother CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195525124 KD Annotated Bother CC(=O)N[C@@H]1[C@@H](OCC(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195525126 KD Annotated Bother CC(=O)N[C@@H]1[C@@H](OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195525127 KD Annotated Bother COCCC[C@H](NC(=O)c1cccn1C(=O)[C@H](N[C@H](O)N1CCOCC1)C(c1ccccc1)c1ccccc1)B(O)O ZINC000195751069 KD Annotated Reactive in-vitro Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)OCc2ccccc2)c1=O ZINC000195769821 KD Annotated Reactive CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc2cc(/C=C3/NC(=S)NC3=O)oc2cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O ZINC000195771746 KD Annotated Anodyne in-vitro CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(N)=O)[C@H](O)[C@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195771799 KD Annotated Bother CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(N)=O)[C@H](O)[C@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000195771806 KD Annotated Bother CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1)[C@@H](C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1 ZINC000195797254 KD Annotated Mild in-vitro CN[C@@H](CCCN/C(N)=N/C/C=C(/C)CCC=C(C)C)C(=O)N(C)[C@@H](CCCN/C(N)=N/CC=C(C)C)C(=O)N[C@H](C)[C@H](OS(=O)(=O)O)c1ccc(OS(=O)(=O)O)c(COS(=O)(=O)O)c1 ZINC000195838132 KD Annotated Mild CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCCCCCCCN=C(N)N)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O ZINC000195838386 KD Annotated Mild COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(OC)c(c4)Oc4ccc(cc4)[C@@H]3O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000195857005 KD Annotated Anodyne CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCCCCCN=C(N)N)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O ZINC000195879313 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1 ZINC000195891485 KD Annotated Mild O=C(OC[C@H]1O[C@@H](OC(=O)c2ccc(O)cc2)[C@@](O)(COC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000195939565 KD Annotated Clean COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC[C@@H](Cc3cc(OC)c(O)c(OC)c3)[C@@H](CO)Cc3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000195951467 KD Annotated Anodyne O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000195999922 KD Annotated Clean COC(=O)[C@@]1(c2ccc(OC)cc2)Oc2cc(OC)cc(OC)c2C(=O)[C@H](C(=O)NCCCCNC(=O)/C(C)=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1c1ccccc1 ZINC000196039474 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@H](OC(C)=O)C[C@@](O)([C@@H](OC(C)=O)[C@@H]2[C@]12CO2)C3(C)C ZINC000196077837 KD 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)CC(N)=O)c1=O ZINC000196126231 KD 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)CC(=O)O)c1=O ZINC000196126234 KD Annotated Reactive C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)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 ZINC000196259694 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000196260974 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000196260982 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)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 ZINC000196262486 KD Annotated Mild COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)[C@H](O)[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000196603854 KD Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC(=O)O)nn3)CC2)n1 ZINC000197137549 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@H](N)CC(C)C)nn3)CC2)n1 ZINC000197137938 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@H](N)CC(C)C)nn3)CC2)n1 ZINC000197137961 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1 ZINC000197137981 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@H](N)CC(C)C)nn3)CC2)n1 ZINC000197137995 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000197138097 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@@H](C)CC)nn3)CC2)n1 ZINC000197138113 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000197138132 KD Annotated Mild C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCCc3ccc(cc3)Oc3cc(ccc3O)CCOC(=O)C[C@H]21 ZINC000197198506 KD Annotated Anodyne CC(C)c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c(O)cc2o1 ZINC000197204393 KD Annotated Clean CC(C)c1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2o1 ZINC000197204408 KD Annotated Clean CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(O)cc2)[C@@H](C)OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O ZINC000197206790 KD Annotated Anodyne COC(=O)C[C@H]1OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=CC(=O)O[C@H]5O)OC(=O)[C@H]5O[C@]543)[C@@]12C ZINC000197207967 KD Annotated Anodyne COC(=O)C[C@H]1OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=C[C@H](O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@@]12C ZINC000197207981 KD Annotated Anodyne COC(=O)C[C@H]1OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=C[C@@H](O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@@]12C ZINC000197207997 KD Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CC[C@@H](OS(=O)(=O)O)[C@@]2(C)CO)[C@@H]1C[C@H](SC[C@H](N)C(=O)O)C1=CCOC1=O ZINC000197227205 KD Annotated Mild C=C1[C@@H](OC(C)=O)/C=C/[C@@]2(C)C=CC(=O)[C@@](C)(OC(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 ZINC000197228915 KD Annotated Reactive O=C(/C=C/c1ccccc1)OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccccc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O ZINC000197251232 KD Annotated Anodyne NC(N)=NCCCCNC(=O)C(O)(O)[C@H](c1c[nH]c2cc(Br)ccc12)[C@@](O)(Cc1c[nH]c2cc(Br)ccc12)C(=O)NCCCCN=C(N)N ZINC000197302856 KD Annotated Mild NC(N)=NCCCCNC(=O)C(O)(O)[C@@H](c1c[nH]c2cc(Br)ccc12)[C@](O)(Cc1c[nH]c2cc(Br)ccc12)C(=O)NCCCCN=C(N)N ZINC000197302868 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@H](S)C1=O)C[C@@H]3O[C@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1 ZINC000197936096 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@H](S)C1=O)C[C@@H]3O[C@@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1 ZINC000197936109 KD Annotated Reactive Nc1nc(=O)c2ncn([C@@H]3C=C[C@H](OC[P@@](=O)(O)O[P@](=O)(O)C(F)(F)[P@@](=O)(O)O[P@](=O)(O)CO[C@@H]4C=C[C@H](n5cnc6c(=O)nc(N)[nH]c65)C4)C3)c2[nH]1 ZINC000197968022 KD Annotated Anodyne Nc1nc(=O)c2ncn([C@@H]3C=C[C@H](OC[P@@](=O)(O)O[P@](=O)(O)C(F)(F)[P@@](=O)(O)O[P@](=O)(O)CO[C@H]4C=C[C@@H](n5cnc6c(=O)nc(N)[nH]c65)C4)C3)c2[nH]1 ZINC000197968035 KD Annotated Anodyne CC(=O)Oc1cccc(C(=O)NCCN(CC(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O ZINC000197988410 KD Annotated Anodyne CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)[C@@H](CCCCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2)C(=O)OCOC(C)=O ZINC000198008645 KD Annotated Anodyne in-vitro CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)[C@H](CCCCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2)C(=O)OCOC(C)=O ZINC000198008652 KD Annotated Anodyne in-vitro O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)[C@@H]2[C@@H](c3ccc(O)c(O)c3)Oc3cc(O)cc4c3[C@H]2[C@@H](O)[C@@H](c2ccc(O)c(O)c2)O4)C1 ZINC000198014312 KD Annotated Clean C/C=C1\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)/C(C)=C/C)C(C)C)[C@@H](C)OC(=O)[C@H](CCCc2ccc(O)cc2)NC(=O)[C@@H](CCC(=O)OC)NC1=O ZINC000198027677 KD Annotated Anodyne C/C=C1\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)/C(C)=C/C)C(C)C)[C@@H](C)OC(=O)[C@H](CCCCc2ccc(O)cc2)NC(=O)[C@@H](CCC(=O)OC)NC1=O ZINC000198027961 KD Annotated Anodyne C[C@@H]1O[C@@H](Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)[C@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 ZINC000198043691 KD Annotated Clean O=C(C[C@H](c1ccc(O)c(O)c1)c1cc(O)c(O)cc1C[C@@H](O)C(=O)O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O ZINC000198256785 KD Annotated Clean O=C(C[C@@H](c1ccc(O)c(O)c1)c1cc(O)c(O)cc1C[C@@H](O)C(=O)O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O ZINC000198256792 KD Annotated Clean COc1ccc(C(=O)O[C@H]2[C@H](c3c(O)c(C)c(O)c4c3OC[C@@H](Cc3ccc(O)cc3)C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1OC ZINC000198267984 KD Annotated Anodyne CO[C@@]12C[C@H]3[C@@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(O)C(C)(C)CC[C@H](OC(C)=O)[C@]34C)[C@](C)(O)C1=CC(=O)O2 ZINC000198415920 KD Annotated Anodyne CSCC[C@@H]1NC(=O)C[C@@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](C(C)C)[C@H](O)CC(=O)O2 ZINC000198617054 KD Annotated Reactive CC[C@H](C)[C@@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@@H](CCSC)C(=O)N2)OC(=O)C[C@H]1O ZINC000198617148 KD Annotated Reactive CC(=O)O[C@H](C[C@@]1(C)[C@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)C[C@@]23COC(=O)C2=CCC[C@@H]31)c1ccoc1 ZINC000198710034 KD Annotated Anodyne CCC(=O)O[C@@H]1[C@H]2CC=C[C@]1([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)[C@H](C(C)=O)C[C@H](O)C1(C)C)[C@@H](OC(C)=O)[C@@]2(C)OC(C)=O ZINC000198910863 KD Annotated Anodyne COc1cc(O)c2c(O)c3c(c4c2c1[C@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@]1(O)CC(=O)C(C(N)=O)=C(O)[C@]1(O)C3=O ZINC000199079909 KD Annotated Mild COC1=C2CCc3c/c(=C\NNC(=S)NC4CCCCC4)c(C(=O)O)c(O)c3=C2C(=O)C2=C1C(=O)c1c(cc(O)c(C)c1O)C2=O ZINC000199104411 KD Annotated Mild in-vivo CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1CCCN1CCCC1=O ZINC000199200420 KD Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1CCCN1CCCC1=O ZINC000199200436 KD Annotated Anodyne CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCCN1CCCC1=O ZINC000199201065 KD Annotated Anodyne CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCCN1CCCC1=O ZINC000199201082 KD Annotated Anodyne O=C1NC[C@H](CCCCN2CCN(CCc3ccc(O)cc3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000199209190 KD Annotated Anodyne O=C1NC[C@H](CCCCN2CCN(CCc3ccccc3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000199209213 KD Annotated Anodyne O=C1NC[C@@H](CCCCN2CCN(CCc3ccccc3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000199226127 KD Annotated Anodyne O=C1NC[C@@H](CCCCN2CCN(CCc3ccc(O)cc3)C(=O)C2=O)N(CCc2ccc(O)cc2)C1=O ZINC000199226142 KD Annotated Anodyne C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@]2(C)CC[C@H](O)[C@]1(C)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O ZINC000199322563 KD Annotated Mild CC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@@H]2O[C@@](O)(CC(=O)C2(C)C)C[C@@H](O)C[C@@H](OC)[C@H](O)C(=O)O1)CO ZINC000199334747 KD Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCc2cccs2)C(=O)N1CCCN1CCCC1=O ZINC000199362923 KD Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCc2cccs2)C(=O)N1CCCN1CCCC1=O ZINC000199362941 KD Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCCN1CCCC1=O ZINC000199364617 KD Annotated Anodyne CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCCN1CCCC1=O ZINC000199364641 KD Annotated Anodyne C/C=C1\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)/C(C)=C/C)C(C)C)[C@@H](C)OC(=O)[C@H](CCCc2ccc(O)cc2)NC(=O)[C@@H](CCC(=O)OC)NC1=O ZINC000199379563 KD Annotated Anodyne CC(C)[C@H](NC(=O)NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21 ZINC000199513721 KD Annotated Anodyne COc1cc(O)c2c(O)c3c(c4c2c1[C@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@@]1(O)CC(=O)C(C(N)=O)=C(O)[C@]1(O)C3=O ZINC000199734494 KD Annotated Mild Cc1sc2ncn(C/C(O)=N/CCN3CCOCC3)c(=O)c2c1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000020116905 KD Annotated Mild Cc1sc2ncn(C/C(O)=N/CCN3CCOCC3)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 ZINC000020116908 KD Annotated Mild Cc1sc2ncn(C/C(O)=N/CCN3CCOCC3)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000020116912 KD Annotated Mild COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(O)c(c4)Oc4ccc(cc4)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000200124508 KD Annotated Anodyne CCCCOC/C=C/c1cc(O)c2c(c1)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](c1ccc(O)c(OC)c1)O2 ZINC000200248244 KD Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OCc3cc(=O)c4c(OC)c5c(cc4o3)O[C@H](C(C)(C)O)C5)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O ZINC000200315793 KD Annotated Anodyne COc1cc(C(=O)O[C@@H]2[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)CO[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@H]2O)ccc1O ZINC000200593552 KD Annotated Clean CO[C@@]12NC(N)=N[C@@H]1O[C@@H]1N=C(N)N[C@@]13[C@@H](Cl)[C@H](CNC(=O)c1cc(Br)c(Br)[nH]1)[C@@H](CNC(=O)c1cc(Br)c(Br)[nH]1)[C@@H]32 ZINC000201776705 KD Annotated Reactive C[C@H]1CN(c2ccc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(CC(=O)N4CC(F)(F)C4)c3)cc12 ZINC000202012470 KD Annotated Mild CCOC(=O)CC[C@@]1(C(=O)OCC)C[C@@H](CC(=O)NCCCN2CCCC2=O)C(=O)N2CCCC=C21 ZINC000203469169 KD Annotated Anodyne COc1ccc(C[N+]2=C(N)NC3=C4CCCC[C@@H]4n4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C2)c(OC)c1 ZINC000203471272 KD Annotated Anodyne COc1ccc(C[N+]2=C(N)NC3=C4CCCC[C@H]4n4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C2)c(OC)c1 ZINC000203471276 KD Annotated Anodyne COc1ccc(C[N+]2=C(N)NC3=C4CCCC[C@@H]4n4c(=O)n(-c5ccccc5)c(=O)n4[C@H]3C2)c(OC)c1 ZINC000203471278 KD Annotated Anodyne COc1ccc(C[N+]2=C(N)NC3=C4CCCC[C@H]4n4c(=O)n(-c5ccccc5)c(=O)n4[C@H]3C2)c(OC)c1 ZINC000203471281 KD Annotated Anodyne CNC(=O)c1ccc(-c2cc3c(N[C@@H]4C[C@@H]5CN(C(=O)C(C)(C)O)C[C@@H]5[C@H]4C)c(C(N)=O)cnn3c2)cn1 ZINC000203815386 KD Annotated Anodyne COc1ccc2ncc(F)c(CCN3CC[C@@H](NC(=O)c4ccc5c(n4)NC(=O)CS5)[C@@H](O)C3)c2n1 ZINC000204451953 KD Annotated Anodyne CCOC(=O)CS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1[N+](=O)[O-] ZINC000020664866 KD Annotated Bother N#C[C@H]1C[C@@H](N2CC(O)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000205010044 KD Annotated Mild N#C[C@H]1C[C@H](N2CC(O)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000205010080 KD Annotated Mild CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2C[C@H]3C[C@H]2CN3c2nccc(C(F)(F)F)n2)C1 ZINC000205369248 KD Annotated Anodyne CO[C@@]12C[C@@](C)(C(=O)[C@H](C)/C=C3/C=C(C)C(=O)O3)CC[C@@]3(C[C@]45OC(=O)C[C@H]4O[C@@](C)(CO)[C@@H]5CC[C@@]3(O)C1=O)O2 ZINC000205429824 KD Annotated Anodyne CO[C@@]12C[C@@](C)(C(=O)[C@@H](C)/C=C3/C=C(C)C(=O)O3)CC[C@@]3(C[C@]45OC(=O)C[C@H]4O[C@@](C)(CO)[C@@H]5CC[C@@]3(O)C1=O)O2 ZINC000205429837 KD Annotated Anodyne CO[C@@]12C[C@@](C)(C(=O)[C@H](C)/C=C3\C=C(C)C(=O)O3)CC[C@@]3(C[C@]45OC(=O)C[C@H]4O[C@@](C)(CO)[C@@H]5CC[C@@]3(O)C1=O)O2 ZINC000205430440 KD Annotated Anodyne O=C(/C=C/c1cc(O)ccc1O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](OC(=O)/C=C/c2cc(O)ccc2O)[C@@H](O)[C@@H]1O ZINC000205490279 KD Annotated Anodyne Cc1cc(O)c2c(c1)[C@H]1OC(=O)[C@H]([C@@H](C)O)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000205505670 KD Annotated Mild CCn1c(=O)n2n(c1=O)[C@]1(C=C(C)C2)CN(Cc2ccc(OC)cc2OC)C(NC(=O)c2ccccc2)=N1 ZINC000205717735 KD Annotated Anodyne CCCN1C(=O)[C@@H]2NC(c3ccc(OCC(=O)NCCNC(=O)NCC(=O)NCC(=O)NCC(=S)c4ccc([C@@H]5c6ccc(O)cc6OC6=CC(=O)C=C[C@H]65)c(C(=O)O)c4)cc3)=N[C@@H]2N(CCC)C1=O ZINC000205867344 KD Annotated Mild CCCN1C(=O)[C@@H]2NC(c3ccc(OCC(=O)NCCNC(=O)NCC(=O)NCC(=O)NCC(=S)c4ccc([C@@H]5c6ccc(O)cc6OC6=CC(=O)C=C[C@H]65)c(C(=O)O)c4)cc3)=N[C@H]2N(CCC)C1=O ZINC000205867366 KD Annotated Mild COC(=O)[C@H]1[C@H]2c3ccc(Br)c(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1ccccc1F ZINC000206064258 KD Annotated Anodyne COC(=O)[C@H](CCCN=C(N)N)NC(=O)COc1cc2oc3cc(OCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000206933095 KD Annotated Mild CO[C@]1(C)c2nc3ccccc3c(=O)n2[C@H](C[C@@]2(O)c3ccccc3N3C(=O)C4(CC4)N(C(C)=O)[C@@H]32)C(=O)N1C ZINC000207022458 KD Annotated Anodyne C=C1c2nc3ccccc3c(=O)n2[C@H](C[C@@]2(O)c3ccccc3N3C(=O)C4(CC4)N(C(C)=O)[C@@H]32)C(=O)N1C ZINC000207022526 KD Annotated Anodyne C=C1C2=CC(=O)OC(C)(C)C2=C[C@H]2O[C@]3(O)[C@H](C)O[C@@H]4OC(=O)[C@]5(C)C[C@@H]1[C@@]2(C)[C@@]3(C(=O)OC)[C@]45O ZINC000207169490 KD Annotated Mild CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NCCC2OCC(C)(C)CO2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000209638594 KD Annotated Anodyne CC1=C(CC[C@@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)C1 ZINC000210982576 KD Annotated Clean Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2ccc(OC(F)(F)F)cc2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000211059331 KD Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2ccc(C(F)(F)F)cc2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000211059373 KD Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc3ccccc23)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000211059457 KD Annotated Anodyne CC[C@]1(O)[C@@](O)(COC(=O)c2c(C)cccc2O)[C@@H](Nc2cccc(C(C)=O)c2)[C@H](N)[C@@]1(NC(=O)N(C)C)[C@H](C)O ZINC000211059544 KD Annotated Anodyne Cc1nc2ccccc2n1Cc1c(C(N)=O)nc2n1CCOc1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2 ZINC000215755079 KD Annotated Mild Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC4CCOCC4)n2CCO3)no1 ZINC000215755481 KD Annotated Mild Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NCc4cccnc4)n2CCO3)no1 ZINC000215755696 KD Annotated Mild Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NCC4CCOCC4)n2CCO3)no1 ZINC000215755768 KD Annotated Mild Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC(C)(C)CN4CCOCC4)n2CCO3)no1 ZINC000215755906 KD Annotated Mild C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1-c1n[nH]c(C2CC2)n1)c1ncccn1 ZINC000215769464 KD Annotated Mild C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N(CCO)CCNCCO)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217574334 KD Annotated Mild CNC(=O)[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(F)c(S(=O)(=O)c3ccccc3)cc21 ZINC000219014260 KD Annotated Anodyne Cc1ccccc1CO[P@](=O)(N[C@@H](C)C(=O)O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O ZINC000219150849 KD Annotated Anodyne Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC[C@@H]4CCOC4)n2CCO3)no1 ZINC000219416709 KD Annotated Mild Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC[C@H]4CCOC4)n2CCO3)no1 ZINC000219416781 KD Annotated Mild O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(C#CCN3CCS(=O)(=O)CC3)ccc1-2 ZINC000220159751 KD Annotated Mild O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(C#CCN3CCS(=O)(=O)CC3)ccc1-2 ZINC000220159834 KD Annotated Mild CS(=O)(=O)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1 ZINC000220501967 KD Annotated Anodyne CS(=O)(=O)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1 ZINC000220521557 KD Annotated Anodyne O=C1NCC[C@H]1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1 ZINC000220521645 KD Annotated Anodyne O=C1NCC[C@@H]1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1 ZINC000220521709 KD Annotated Anodyne N#C[C@H](Cc1ccc(-c2ccc(C(=O)N3CCN4CCOC[C@@H]4C3)o2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000220820921 KD Annotated Mild N#C[C@H](Cc1ccc(-c2ccc(C(=O)N3CCN4CCOC[C@H]4C3)o2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 ZINC000220820991 KD Annotated Mild N#C[C@H]1C[C@@H](NCCO)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221085244 KD Annotated Mild N#C[C@H]1C[C@@H](NCCO)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221085298 KD Annotated Mild N#C[C@H]1C[C@H](NCCO)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221085364 KD Annotated Mild N#C[C@H]1C[C@H](NCCO)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221085429 KD Annotated Mild N#C[C@H]1C[C@@H](NCC(=O)O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221169726 KD Annotated Mild N#C[C@H]1C[C@H](NCC(=O)O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221169841 KD Annotated Mild C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c[n+]([O-])c(Cc4ccc(F)cc4F)cc32)[C@@H](C(=O)N(C)C)CN1 ZINC000221257518 KD Annotated Anodyne O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(COCCN3CCOCC3)ccc1-2 ZINC000221364034 KD Annotated Anodyne O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(COCCN3CCOCC3)ccc1-2 ZINC000221364095 KD 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(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1O ZINC000221519682 KD Annotated Clean in-vitro NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cnn(CCN4CCOCC4)c3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000221989565 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cnn(CCN4CCOCC4)c3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000221989625 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cnn(CCN4CCOCC4)c3)cc2s1)S(=O)(=O)CCCC(F)(F)F ZINC000222075790 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cnn(CCN4CCOCC4)c3)cc2s1)S(=O)(=O)CCCC(F)(F)F ZINC000222075847 KD Annotated Anodyne CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc4c3)cc2)C1 ZINC000222080708 KD Annotated Anodyne CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc4c3)cc2)C1 ZINC000222080767 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cccc(C(=O)N4CC[C@@H](O)C4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222081727 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cccc(C(=O)N4CC[C@@H](O)C4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222081784 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cccc(C(=O)N4CC[C@H](O)C4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222081839 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cccc(C(=O)N4CC[C@H](O)C4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222081894 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cnn(CCN4CCOCC4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222116376 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cnn(CCN4CCOCC4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000222116428 KD Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc2s1 ZINC000222118426 KD Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)cc2s1 ZINC000222118487 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)NCCO)cc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000222119110 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)NCCO)cc3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000222119165 KD Annotated Anodyne CNC(=O)[C@](C)(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CC(OCCF)C3)cc2)cc1 ZINC000222442722 KD Annotated Mild Cn1nnnc1SC[C@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 ZINC000222897907 KD Annotated Anodyne Cn1nnnc1SC[C@@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 ZINC000222897963 KD Annotated Anodyne Cn1nnnc1SC[C@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 ZINC000222898026 KD Annotated Anodyne Cn1nnnc1SC[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 ZINC000222898083 KD Annotated Anodyne CS(=O)(=O)CCN[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 ZINC000222975719 KD Annotated Mild CS(=O)(=O)CCN[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 ZINC000222975782 KD Annotated Mild CN(C)S(=O)(=O)CCN[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 ZINC000222976100 KD Annotated Mild CN(C)S(=O)(=O)CCN[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 ZINC000222976166 KD Annotated Mild C[C@H]1Cc2cc([C@@H]3CN4CCN(C(=O)[C@@H]5CCc6nc(-n7cnnn7)ccc65)C[C@]4(C)CO3)ccc2C(=O)O1 ZINC000223572939 KD Annotated Anodyne CO[C@H]1CN(c2nc(C(=O)NCCN3CCOCC3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl ZINC000224154715 KD Annotated Anodyne COCCN(C)C/C=C/C(=O)N1CC(n2cc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1 ZINC000225143535 KD Annotated Mild CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCOCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000023357737 KD Annotated Anodyne O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CN1CCN(CN2C(=O)[C@H]3Cc4ccccc4CN3C2=O)CC1 ZINC000023478185 KD Annotated Anodyne CC[C@@H](C)[C@@H](/N=C(\O)[C@@H](N)Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@@H](C(=O)O)[C@@H](C)O ZINC000230065914 KD Annotated Mild in-man CC[C@H](C)[C@@H](/N=C(\O)[C@@H](N)Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@@H](C(=O)O)[C@@H](C)O ZINC000230065919 KD Annotated Mild in-man CC[C@@H](C)[C@H](/N=C(\O)[C@@H](N)Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@@H](C(=O)O)[C@@H](C)O ZINC000230065923 KD Annotated Mild in-man CC[C@H](C)[C@H](/N=C(\O)[C@@H](N)Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@@H](C(=O)O)[C@@H](C)O ZINC000230065927 KD Annotated Mild in-man N=C(N)NCCCCNC(=O)/C=C\c1cc(O)c2c(c1)[C@@H](C(=O)NCCCCNC(=N)N)[C@H](c1ccc(O)cc1)O2 ZINC000230067902 KD Annotated Anodyne in-man endogenous CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1[C@@H](O)[C@@H](C3=O)[C@]23C(=O)c4c(O)c(C)cc(O)c4C(=O)C2=C(O)C[C@H](O)[C@H]13 ZINC000230068955 KD Annotated Mild in-man CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1[C@@H](O)[C@@H](C3=O)[C@@]23C(=O)c4c(O)c(C)cc(O)c4C(=O)C2=C(O)C[C@H](O)[C@H]13 ZINC000230068959 KD Annotated Mild in-man CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1[C@@H](O)[C@@H](C3=O)[C@]23C(=O)c4cc(C)cc(O)c4C(=O)C2=C(O)C[C@@H](O)[C@H]13 ZINC000230068966 KD Annotated Mild in-man CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1[C@@H](O)[C@@H](C3=O)[C@@]23C(=O)c4cc(C)cc(O)c4C(=O)C2=C(O)C[C@@H](O)[C@H]13 ZINC000230068970 KD Annotated Mild in-man CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1[C@@H](O)[C@@H](C3=O)[C@]23C(=O)c4cc(C)cc(O)c4C(=O)C2=C(O)C[C@H](O)[C@H]13 ZINC000230068977 KD Annotated Mild in-man CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1[C@@H](O)[C@@H](C3=O)[C@@]23C(=O)c4cc(C)cc(O)c4C(=O)C2=C(O)C[C@H](O)[C@H]13 ZINC000230068983 KD Annotated Mild in-man O=C1C[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(COC(=O)c4c[nH]c5ccccc45)[C@H]3O)cc2)Oc2cc(O)ccc21 ZINC000230072284 KD Annotated Anodyne in-man O=C1C[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@H]3O)cc2)Oc2cc(O)ccc21 ZINC000230072289 KD Annotated Anodyne in-man O=C1C[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3OC[C@](O)(COC(=O)c4c[nH]c5ccccc45)[C@H]3O)cc2)Oc2cc(O)ccc21 ZINC000230072298 KD Annotated Anodyne in-man O=C1C[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@H]3O)cc2)Oc2cc(O)ccc21 ZINC000230072304 KD Annotated Anodyne in-man CC(=O)O[C@@H]1C2=CCC[C@@]3(C)C2=C(C(=O)O[C@@H]3c2ccoc2)[C@]2(O)[C@@]1(O)C(=O)C(C)(C)[C@]13O[C@H]1C(=O)O[C@@]32C ZINC000230081639 KD Annotated Anodyne in-man CC(=O)O[C@H]1C2=CCC[C@@]3(C)C2=C(C(=O)O[C@@H]3c2ccoc2)[C@]2(O)[C@@]1(O)C(=O)C(C)(C)[C@]13O[C@H]1C(=O)O[C@@]32C ZINC000230081643 KD Annotated Anodyne in-man CC(=O)O[C@@H]1C2=CCC[C@]3(C)C2=C(C(=O)O[C@@H]3c2ccoc2)[C@]2(O)[C@@]1(O)C(=O)C(C)(C)[C@]13O[C@H]1C(=O)O[C@@]32C ZINC000230081648 KD Annotated Anodyne in-man CC(=O)O[C@H]1C2=CCC[C@]3(C)C2=C(C(=O)O[C@@H]3c2ccoc2)[C@]2(O)[C@@]1(O)C(=O)C(C)(C)[C@]13O[C@H]1C(=O)O[C@@]32C ZINC000230081656 KD Annotated Anodyne in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](O)CO)C[C@@H]3O[C@@H]1C[C@@H](/N=C(\O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000230122497 KD Annotated Mild in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@@H](O)CO)C[C@@H]3O[C@@H]1C[C@@H](/N=C(\O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000230122504 KD Annotated Mild in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@@H]3O[C@@H]1C[C@@H](/N=C(\O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000230122508 KD Annotated Mild in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@H](O)CO)C[C@@H]3O[C@@H]1C[C@@H](/N=C(\O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000230122513 KD Annotated Mild in-man CC(C)(C)c1nnc(C[C@@H]2O[C@@H](N3C=N[C@@H]4C(Nc5ccc(Cl)cc5F)=NC=N[C@@H]43)[C@@H](O)[C@@H]2O)o1 ZINC000238730519 KD Annotated Anodyne investigational CC(C)(C)c1nnc(C[C@H]2O[C@@H](N3C=N[C@@H]4C(Nc5ccc(Cl)cc5F)=NC=N[C@@H]43)[C@@H](O)[C@@H]2O)o1 ZINC000238730520 KD Annotated Anodyne investigational CC(C)(C)c1nnc(C[C@@H]2O[C@H](N3C=N[C@@H]4C(Nc5ccc(Cl)cc5F)=NC=N[C@@H]43)[C@@H](O)[C@@H]2O)o1 ZINC000238730521 KD Annotated Anodyne investigational CC(C)(C)c1nnc(C[C@H]2O[C@H](N3C=N[C@@H]4C(Nc5ccc(Cl)cc5F)=NC=N[C@@H]43)[C@@H](O)[C@@H]2O)o1 ZINC000238730522 KD Annotated Anodyne investigational CO[C@@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O ZINC000238730575 KD Annotated Mild in-vitro CO[C@@H]1/C=C/C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O ZINC000238730576 KD Annotated Mild in-vitro CO[C@@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O ZINC000238730577 KD Annotated Mild in-vitro CO[C@@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O ZINC000238730578 KD Annotated Mild in-vitro Cc1cc(O)c2c(c1)C(=O)[C@@]13CC(=O)[C@@H]4C5=C(C(=O)c6c(O)cc(C)c(O)c6C5=O)[C@@H](C(O)=C1C2=O)[C@@H](O)[C@]43O ZINC000238730890 KD Annotated Mild CC(C)C[C@@H]1C(=O)N2C[C@H](C)C[C@H]2C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C(C)C)C(=O)N2NC[C@H](Cl)C[C@@H]2C(=O)N2NCCC[C@H]2C(=O)N1C ZINC000238730995 KD Annotated Reactive CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H](N(C)C)[C@H](O)[C@@H](C)O2)c2cc3c(c(O)c2[C@H]1O)C(=O)c1c(O)ccc(O)c1C3=O ZINC000238731029 KD Annotated Clean C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2CC(=O)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C ZINC000238731154 KD Annotated Mild C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)/C(C(=O)OC)=C\[C@@H]3OC(=O)[C@H](C)[C@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000238731297 KD Annotated Mild CCCCCCC[C@H]1CC(=O)N[C@@H](CO)C(=O)O[C@H](CCCCCC)CC(=O)N[C@@H](CO)C(=O)O1 ZINC000238731359 KD Annotated Mild CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](Oc3ccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c4c3)c5c67)O[C@H](C)[C@@H](O)[C@@H]2O)O[C@H](C)[C@H]1O ZINC000238731423 KD Annotated Bother CC[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@H](CC)NC(=O)[C@H](C)NC(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)CNC1=O ZINC000238731526 KD Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000238731663 KD Annotated Reactive CC1=C(CO)C[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O ZINC000238731897 KD Annotated Mild COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4cccc(c4)[C@@H]3O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000238732004 KD Annotated Anodyne CC(=O)O[C@H]1/C(C)=C\[C@@H]2OC(=O)C(C)=C2[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238732009 KD Annotated Anodyne C=C(C)C(=O)O[C@H]1C/C(COC(C)=O)=C\[C@@H](OC(C)=O)C[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 ZINC000238732110 KD Annotated Mild CO[C@@]12c3c(C)cc(O)c4c(=O)occ(c34)C(=O)[C@@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@H]2[C@H]3O ZINC000238732199 KD 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[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)OC(=O)[C@H]3O[C@]132 ZINC000238732439 KD Annotated Mild C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@@H]3[C@H]4C5=C(C(=O)C(C)=C(OC)C5=O)[C@@H](OCC)[C@@H](C(=O)N13)N4C)C(=O)C(C)=C(OC)C2=O ZINC000238732521 KD Annotated Mild CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@H](C(C)C)N2CN(C)[C@@H](C)C2=O)Oc2ccc(OC)c(c2)/C=C\NC1=O ZINC000238732566 KD Annotated Anodyne CC(=O)O[C@H](C)[C@@]12C=C(C)[C@@H]3[C@@H](C)[C@H](O[C@H]4CC[C@@H](O)[C@@H](C)O4)C4=CC(=O)C=C(N1C(=O)C(C)=C2O)[C@@]43O ZINC000238732725 KD Annotated Mild O=C(O)C[C@@H]1OC[C@H](OC(=O)C2=Cc3cc(O)c(O)cc3[C@H](c3ccc(C(=O)O)oc3=O)[C@H]2C(=O)O)[C@H](O)[C@H]1OC(=O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)O ZINC000238732976 KD Annotated Clean CCCCC[C@@H](CC(=O)NO)C(=O)N1NCCC[C@H]1C(=O)N[C@H](C(=O)CCSC[C@@H](NC(C)=O)C(=O)O)[C@H](C)CC ZINC000238733011 KD Annotated Bother CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2Oc3ccc(OC)c(c3)/C=C\NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]21)C(C)C ZINC000238733031 KD Annotated Anodyne C[C@H]1OC(=O)[C@@H](C(C)(C)C2=C(C[C@](C)([C@@H]3C(=O)O[C@H](C)C3=O)[C@H]3C(=O)O[C@H](C)C3=O)[C@@H](C)OC2=O)C1=O ZINC000238733147 KD Annotated Anodyne C=C[C@](C)(CC/C=C(\CO)CC/C=C(\C)C[C@@H](O)/C=C(\C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238733237 KD Annotated Mild COc1ccc2cc1/C=C\NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](C)N(C)C)C(C)C)O2 ZINC000238733238 KD Annotated Anodyne COc1c(C)ccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(O)C[C@@H]3O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1O ZINC000238733744 KD Annotated Clean CC(=O)O[C@@H]1C[C@@](C)([C@@H]2OC(=O)C[C@@H]2CO)C2=CC(=O)O[C@@H]3C[C@H]4[C@](C)(O)C=CC(=O)[C@]4(C)[C@@H]1[C@]23C ZINC000238733821 KD Annotated Mild CC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](O)C[C@H](C)CCCCC[C@H](O)[C@H](O)C[C@H](O)CN ZINC000238733963 KD Annotated Anodyne COc1ccc2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1OC)C[C@](C)(O)C3=O ZINC000238734057 KD Annotated Clean CO[C@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@]3(C)[C@](O)([C@@](C)(O)[C@H]4CC(CO)=C(C)C(=O)O4)CC[C@@]3(O)[C@@H]1C[C@H]2O ZINC000238734325 KD 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(=O)c1c(O)ccc(O)c1C3=O ZINC000238734362 KD Annotated Clean C=C1C[C@](OC)([C@@H](O)C(=O)N[C@H](OC)[C@@H]2O[C@@H](C[C@@H](COC)OC)C(C)(C)C[C@H]2O)O[C@H](C)[C@@H]1C ZINC000238734370 KD Annotated Mild O=C(OC[C@@H]1O[C@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)[C@H](O)C=CC(=O)[C@@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000238734640 KD 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](O)[C@@H]1OC(C)=O ZINC000238734751 KD Annotated Mild C=C1C(=O)O[C@@H]2/C=C(\CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)Cc3ccc(O)cc3)CC/C=C(/C=O)CC[C@@H]12 ZINC000238734771 KD Annotated Reactive COc1ccc(C(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](OC(=O)/C=C/c4cc(O)c(O)c(OC)c4)[C@H](O)[C@H]3O)c2O)cc1OC ZINC000238734791 KD Annotated Clean COc1cc(/C=C/C(=O)O[C@H]2[C@H](c3c(OC)cc(C)c4c(=O)cc(CC(C)=O)oc34)O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O ZINC000238734830 KD Annotated Anodyne O=C1/C=C/c2ccc(O)c(O)c2-c2cc(cc(O)c2O)[C@@H]2c3cc(O)c(O)cc3C=C(C(=O)O[C@@H]3C=C(C(=O)O)O[C@H]([C@@H](O)CO)[C@@H]3O1)[C@H]2C(=O)O ZINC000238734856 KD Annotated Clean CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238734952 KD Annotated Mild O=C(OCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 ZINC000238734984 KD Annotated Mild CC(=O)O/C1=C(\C)[C@H](OC(C)=O)C[C@H](O)/C(CO)=C/[C@H](O[C@H](C)O)[C@@H]2C[C@H](O)C(C)=C([C@H]1OC(C)=O)C2(C)C ZINC000238735003 KD Annotated Anodyne CCO[C@@]12C[C@H]3[C@@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(O)C(C)(C)CC[C@H](OC(C)=O)[C@]34C)[C@](C)(O)C1=CC(=O)O2 ZINC000238735169 KD Annotated Anodyne COC(=O)[C@@H]1C(=O)c2c([nH]c(Cc3[nH]c(C=O)c(C)c3CCO)c2C)[C@H]1c1[nH]c(C[C@H]2NC(=O)C([C@H](O)CO)=C2C)c(C)c1CCC(=O)O ZINC000238735213 KD Annotated Anodyne C=C(C)C[C@@H](CO)[C@@H](O)C(=O)N[C@@H](OC)[C@H]1C[C@H](O)C(C)(C)[C@H](C[C@H](O)[C@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1 ZINC000238735245 KD Annotated Mild CCCC[C@@H](CC(=O)NO)C(=O)N1NCCC[C@H]1C(=O)N[C@H](c1ccn2[n+]1[C@H](C(=O)O)CCC2)[C@H](C)CC ZINC000238735523 KD Annotated Mild COC(=O)[C@]1(C(=O)OC/C=C/c2ccccc2)[C@H]2[C@@H](O)[C@@H](N(C)C[C@@]23O[C@@H]3C)[C@@]23Nc4ccccc4[C@@]12CC(=O)O3 ZINC000238735767 KD Annotated Anodyne CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1[C@H]2c4c(O)c5c(c(O)c4C(=O)[C@@H]([C@H](C3=O)[C@@H]1O)[C@@H]2O)C(=O)C=C(C)C5=O ZINC000238735830 KD Annotated Mild COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCC(=O)[C@H](O)CNC(=O)C1=NC[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2 ZINC000238735847 KD Annotated Anodyne COC(=O)CCC(=O)OC[C@H]1O[C@@H](OC)[C@H](O[C@H]2c3ccc(O)cc3O[C@@H]2Cc2ccc(O)cc2)[C@@H](O)[C@@H]1O ZINC000238735931 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)[C@]2(O)C=CCCC2=O)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@@H](O)[C@@H]1O ZINC000238735964 KD Annotated Anodyne C/C=C/C#CC#C[C@H](OC(C)=O)[C@H](/C=C/CCCOC(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 ZINC000238736295 KD Annotated Mild O=C1C=C2c3c(cc(O)c4c3O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)O[C@@]23C[C@]1(O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]13 ZINC000238736352 KD 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)OC)c(CCC(=O)O[C@@H]3[C@@H](C(=O)O)OC(C(=O)O)=C[C@H]3O)c2C)NC1=O ZINC000238736414 KD Annotated Anodyne CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)/C=C\c3ccc(O)cc3)c2o1 ZINC000238736655 KD Annotated Anodyne CC(=O)Cc1cc(=O)c2c(C)cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)c2o1 ZINC000238736749 KD Annotated Anodyne COC(=O)CCC(=O)OC[C@H]1O[C@H](OC)[C@@H](O[C@H]2c3ccc(O)cc3O[C@@H]2Cc2ccc(O)cc2)[C@H](O)[C@@H]1O ZINC000238737024 KD Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H]([C@H]2c3cc(CO)cc(O)c3Oc3c(O)ccc(O)c32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238737088 KD Annotated Anodyne C[C@@H]1OC(=O)[C@@H](c2cc(O)cc(O)c2)NC(=O)[C@H](c2cc(O)cc(O)c2)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)[nH]1 ZINC000238737091 KD Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)[C@@H](O)C[C@@]3(C(C)(C)OC(=O)c3ccccc3)[C@@H](O)[C@@H]12 ZINC000238737120 KD Annotated Mild COC(=O)[C@]1(C)NC2=C(C1=O)[C@H]1C(=CC2=O)N(C(=O)c2cc3cc(OC)c(OC)c(OC)c3[nH]2)C[C@H]1CCl ZINC000238737153 KD Annotated Reactive CC(=O)O[C@@H]1[C@@H]2[C@@]3(CC[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)CC/C(C)=C\[C@H]2OC(=O)[C@@H](C)[C@@]21O)CO3 ZINC000238737339 KD Annotated Anodyne C[C@@H]1O[C@H]2C[C@@H]3[C@@H]4C5=C(C(=O)OCC5=C[C@@]13C1=C2C(=O)OCC1)[C@@H](O)[C@]12C(=O)OCCC1=C(C=O)[C@@H](C)O[C@H]42 ZINC000238737408 KD Annotated Reactive O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)C=CCCC2=O)[C@H](OC(=O)[C@@H]2C=CCC2)[C@H](O)[C@@H]1O)[C@@H]1C=CCC1 ZINC000238737462 KD Annotated Anodyne O=C(OC[C@@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)[C@H](O)C=CC(=O)[C@@H]2OC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000238737581 KD Annotated Mild CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(OC)cccc2C3=O)[C@H]1C(=O)OC ZINC000238737735 KD Annotated Clean Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C(O)[C@@H]4[C@H](O)[C@H]1[C@@H]1[C@H](O)[C@H]3C(O)=C3C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@]314)C2=O ZINC000238737736 KD Annotated Mild N=C(N)NCCCCNC(=O)/C=C/c1cc(O)c2c(c1)[C@@H](C(=O)NCCCCNC(=N)N)[C@@H](c1ccc(O)cc1)O2 ZINC000238737885 KD Annotated Anodyne C=C1[C@]2(O)[C@H](OC(C)=O)C[C@@H]3[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@H](COC(C)=O)[C@H]12 ZINC000238738466 KD Annotated Mild C=C(OC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O[C@@H]1C[C@@H](O[C@@H]2C(=O)[C@H](NC(=O)OC)[C@]34SCC=C3[C@@]2(O)c2ccccc2[C@H]4O)O[C@@H](C)[C@@H]1O ZINC000238738583 KD Annotated Anodyne COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)ccc1O ZINC000238738657 KD Annotated Anodyne CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=C[C@@H](O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@@]12C ZINC000238738830 KD 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(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000238738843 KD Annotated Clean CC(=O)O[C@H](C)[C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=O)c1c(ccc(-c3ccc4c(c3O)[C@@H](O)[C@@]35O[C@]3(C4=O)[C@@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC5=O)c1O)C2=O ZINC000238739010 KD Annotated Mild CC1(C)C(=O)C[C@@H]2O[C@]34CC(=O)OC[C@@]3(O)[C@@H]3C[C@@]4(C)[C@@H](c4ccoc4)O[C@@]34OC(=O)[C@H](O)[C@@H]1[C@]24C ZINC000238739242 KD Annotated Anodyne CC(C)[C@@H](NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H]([C@H](O)c3ccccc3)NC(=O)[C@@H]21 ZINC000238739324 KD Annotated Anodyne C=C1C(=O)O[C@@H]2/C=C(\CO[C@@H]3O[C@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)CC/C=C(/C=O)CC[C@@H]12 ZINC000238739459 KD Annotated Reactive COc1ccc2cc1/C=C\NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](C)N(C)C)C(C)C)O2 ZINC000238739502 KD Annotated Anodyne COc1cccc2c1C(=O)c1cc3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](N)[C@H](O)[C@H](C)O1 ZINC000238739589 KD Annotated Clean CC(=O)NC1=N[C@@H]([C@@H]2[C@@H](c3c[nH]c(NC(C)=O)n3)[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c[nH]2)C(=O)N1 ZINC000238739827 KD Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(=O)[C@@H](Br)[C@@H]3O)C1)=NO2 ZINC000238739882 KD Annotated Reactive COc1ccc2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1OC)C[C@](C)(O)C3 ZINC000238739951 KD Annotated Clean CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=C[C@@H](O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@@]12C ZINC000238739981 KD Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)OC=C2C(=O)N3CCc4cc(O)c(O)cc4[C@H]3C[C@H]21 ZINC000238740104 KD Annotated Mild O=C(O)c1cc(O)c(O)c(O)c1Oc1c(O)c2oc(=O)c3c(O)c(O)c(O)c4oc(=O)c(c1O)c2c43 ZINC000238740337 KD Annotated Clean CSCC[C@@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@H](NC1=O)C(=O)N[C@@H](C(C)C)[C@@H](O)CC(=O)O2 ZINC000238740338 KD Annotated Reactive CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSCC/C=C/[C@H](CC(=O)N[C@@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O ZINC000238740351 KD Annotated Reactive C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)OC=C2C(=O)N3CCc4cc(O)c(OC)cc4[C@H]3C[C@H]21 ZINC000238740354 KD Annotated Mild C[C@H](O)[C@H](/C=C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(CO)CC[C@]3(CO)[C@]1(C)[C@]21CO1)OCCC1=CC(=O)OC1 ZINC000238740458 KD Annotated Anodyne O=C(OCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 ZINC000238740522 KD Annotated Mild CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O ZINC000238740679 KD Annotated Clean COC(=O)/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)C[C@H]1OC(C)=O ZINC000238740713 KD Annotated Anodyne O=C(Oc1cc(C(=O)O[C@@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)C[C@](O)(C(=O)O)C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O)c1cc(O)c(O)c(O)c1 ZINC000238740729 KD Annotated Clean C=C1C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(=C/C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@H]2C ZINC000238740785 KD Annotated Mild C/C=C(\C)C(=O)OC[C@]1(C)[C@H]2[C@@H]3C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)C[C@]21OC(=O)C(C)C ZINC000238740998 KD Annotated Mild CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)C[C@@H](OC(C)=O)[C@H](O)[C@@]12C ZINC000238740999 KD Annotated Anodyne COC(=O)[C@H]1C[C@]23C4=C(CC[C@H]5CN6C[C@H](C)[C@H](C[C@H](OC(C)=O)[C@]52COC(C)=O)[C@@]63O)C(=O)C[C@H]41 ZINC000238741003 KD Annotated Mild CC(=O)O[C@H]1C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@@](C)([C@@H](OC(C)=O)C[C@H](O)[C@]34CO4)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000238741157 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H](C)/C=C/[C@@]2(O)[C@H](C)CC(=O)CC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238741331 KD Annotated Anodyne C=C1C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(=C/C)COC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@H]2C ZINC000238741617 KD Annotated Mild CC(=O)O[C@H]1O[C@H]([C@]2(O)c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@@H]1O ZINC000238741828 KD Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)OC1=O ZINC000238741907 KD Annotated Anodyne CC[C@@]1(O)C[C@H](O)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 ZINC000238741928 KD Annotated Clean COc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@H]4[C@@H](O)[C@@H]1[C@H]1[C@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(OC)cc5C(=O)[C@]341)C2=O ZINC000238741935 KD Annotated Mild CC[C@H](C)[C@H](O)[C@H](C[C@H](C)CCCCC[C@H](O)[C@H](O)C[C@H](O)CN)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000238741957 KD Annotated Anodyne CC[C@@]1(O)C[C@@H](O[C@H]2C[C@H](N(C)C)[C@H](O)CO2)c2cc3c(cc2[C@@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O ZINC000238742031 KD Annotated Clean CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@@H](c2ccccc2)NC(=O)[C@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O ZINC000238742657 KD Annotated Anodyne C/C=C1\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)/C(C)=C/C)C(C)C)[C@@H](C)OC(=O)[C@H](CCCc2ccc(O)cc2)NC(=O)[C@@H](CCC(=O)O)NC1=O ZINC000238742784 KD Annotated Anodyne C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@@]2(O)CC[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@]23OC(=O)C(COC)=C13 ZINC000238742864 KD Annotated Mild COc1ccc2cc1/C=C\NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@@H](CCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C=O)C(C)C)O2 ZINC000238742906 KD Annotated Anodyne O=C(O)C[C@@H]1OC[C@H](O)[C@H](OC(=O)C2=Cc3cc(O)c(O)cc3[C@H](c3ccc(C(=O)O)oc3=O)[C@H]2C(=O)O)[C@H]1OC(=O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)O ZINC000238742961 KD Annotated Clean CC(=O)O[C@H]1CC/C(C)=C\[C@H]2OC(=O)[C@@H](C)[C@]2(O)[C@H](OC(C)=O)[C@@H]2[C@@]3(CC[C@H](OC(C)=O)[C@]12C)CO3 ZINC000238743087 KD Annotated Anodyne CC(=O)O[C@H]1CC/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@]2(O)[C@H](OC(C)=O)[C@@H]2[C@@]3(CC[C@H](OC(C)=O)[C@]12C)CO3 ZINC000238743096 KD Annotated Anodyne O=C(OC[C@H]1O[C@@H](c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000238743118 KD Annotated Clean CSCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238743279 KD Annotated Mild C/C=C1/[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCCc3ccc(cc3)Oc3cc(ccc3O)CCOC(=O)C[C@H]21 ZINC000238743388 KD Annotated Anodyne C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@](O)(C[C@@H]2O[C@H]2[C@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000238743455 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(OC)c(c4)Oc4cccc(c4)[C@@H]3O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000238743528 KD Annotated Anodyne COC(=O)[C@@](C)(O)/C=C1/OC(=O)C(COC(C)=O)=C1[C@H](C[C@H](C)C(C)=O)OC(=O)/C=C(/C)COC(C)=O ZINC000238743561 KD Annotated Anodyne CC(=O)Oc1cc(C(=O)OC[C@H]2O[C@@H](OC(C)=O)[C@](COC(=O)c3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)(OC(C)=O)[C@@H]2OC(C)=O)cc(OC(C)=O)c1OC(C)=O ZINC000238743565 KD Annotated Anodyne COC(=O)[C@]12OC[C@]34[C@H](CC(=O)[C@H](OC(=O)c5ccccc5)[C@H]13)C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000238743625 KD Annotated Mild N[C@@H](Cc1cc(O)cc(O)c1)C(=O)N/C(=C/c1cc(O)c(O)c(O)c1)C(=O)N/C=C/c1cc(O)c(O)c(O)c1 ZINC000238743917 KD Annotated Clean C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4cc(O)c(O)cc4[C@H]3C[C@H]21 ZINC000238743977 KD Annotated Mild C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@@]2(O)CC[C@@](C)(O)[C@H](OC(C)=O)[C@]23OC(=O)C(COCC)=C13 ZINC000238744053 KD Annotated Mild CC1=C2[C@@]3(C[C@@H]1O)[C@@H](O)[C@@H]1[C@]4(COC(C)(C)O4)[C@@H](OC(=O)c4ccccc4)C[C@H](O)[C@@]1(C)[C@@]2(O)C(=O)OC3(C)C ZINC000238744357 KD Annotated Anodyne C=C1C[C@](OC)([C@@H](O)C(=O)N[C@H](OC)[C@@H]2C[C@@H](O)C(C)(C)[C@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C ZINC000238744556 KD Annotated Mild CC(=O)O[C@H]1C[C@]2(O)[C@@H](OC(C)=O)[C@H]3[C@@](C)([C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]34CO4)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000238744887 KD Annotated Anodyne O=C1O[C@@H](CO)[C@@H](O)[C@@H]2OC(=O)c3c(c(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]2[C@H]4c2c(O)cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)-c2c1cc(O)c(O)c2O ZINC000238744996 KD Annotated Clean O=C1/C=C/c2ccc(O)c(O)c2Oc2ccc(cc2O)[C@@H]2c3cc(O)c(O)cc3C=C(C(=O)O[C@@H]3C=C(C(=O)O)O[C@H]([C@@H](O)CO)[C@@H]3O1)[C@H]2C(=O)O ZINC000238745095 KD Annotated Clean CC(=O)O[C@H]1O[C@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@@H]1O ZINC000238745506 KD Annotated Anodyne C/C=C1\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)C=C(C)C)C(C)C)[C@@H](C)OC(=O)[C@H](CCCc2ccc(O)cc2)NC(=O)[C@@H](CCC(=O)O)NC1=O ZINC000238745525 KD Annotated Anodyne Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@H](C)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000238746065 KD Annotated Mild C[C@@H]1O[C@@H](O[C@H]2Cc3c(O)cc4c(c3O[C@@H]2c2ccc(O)c(O)c2)[C@@H](c2ccc(O)c(O)c2)CC(=O)O4)[C@H](O)[C@H](O)[C@H]1O ZINC000238746197 KD Annotated Clean CC(=O)O[C@H]1O[C@H]([C@@]2(O)c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@@H]1O ZINC000238746321 KD Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)OC=C2C(=O)N3CCc4cc(O)c(OC)cc4[C@H]3C[C@H]21 ZINC000238746478 KD Annotated Mild COc1cc2ccc1/C=C\NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](C)N(C)C)C(C)C)O2 ZINC000238746491 KD Annotated Anodyne C[C@H]1O[C@H](C)[C@@H](O)C2=C1C(=O)c1c(O)cc(O)c3c1[C@]21O[C@@H]2[C@@H](C)O[C@H](C)[C@@H]4C(=O)c5c(O)cc(O)cc5[C@@]3(O)[C@]42O1 ZINC000238746615 KD Annotated Mild COc1ccc(/C=C/C(=O)O[C@H]2[C@H](c3c(O)cc(C)c4c(=O)cc(C[C@H](C)O)oc34)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 ZINC000238746787 KD Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)CO)[C@@H](OC[C@@H](C)CC)[C@@H](C(=O)OC)[C@H]1CC[C@](CCl)(O1)[C@@H]2O ZINC000238746866 KD Annotated Reactive CC1=C(C)C(=O)O[C@@](O)([C@H]2CO[C@]3(O)C[C@H]4[C@@H](C[C@@H](O)C5=CC=CC(=O)[C@@]54C)[C@@H]4CC[C@@]2(O)[C@]43C)C1 ZINC000238747185 KD Annotated Mild O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](CO)O[C@@H](c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)[C@H](O)[C@H]1O ZINC000238747297 KD Annotated Clean COc1nc(N(C)C)nc2c1c(CN(C(C)=O)[C@@H]1C=C[C@H](OC)[C@H]1OC)cn2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC)[C@H]1OC ZINC000238747552 KD Annotated Anodyne COC(=O)C1=C2N(/C=C/C=O)CC[C@@]23c2cccc(OC)c2N(C(=O)OC)[C@](O)(C(=O)OC)[C@@H]3CC1 ZINC000238747967 KD Annotated Reactive Cc1cc(O)c2c(c1)C(=O)[C@@]13CC(=O)[C@@H]4C5=C(C(=O)c6c(O)cc(C)c(O)c6C5=O)[C@@H](C(O)=C1C2=O)[C@H](O)[C@]43O ZINC000238747982 KD Annotated Mild COc1cccc2c(O)c3c(c(O)c12)C(=O)[C@@H]1[C@@H](O[C@H]2C[C@@H](N)[C@H](O)[C@H](C)O2)C[C@](O)(C(C)=O)C[C@H]1C3=O ZINC000238748100 KD Annotated Clean C=C(CCO)C(=O)OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](CO)[C@H](c2ccc(OC)c(OC)c2)O3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238748143 KD Annotated Mild O=C1C=C2c3c(cc(O)c4c3O[C@@H](c3ccc(O)c(O)c3)[C@H](O)C4)O[C@@]23C[C@]1(O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]13 ZINC000238748177 KD Annotated Mild C[C@@H]1C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccoc1 ZINC000238748474 KD Annotated Anodyne COc1ccc2cc1/C=C\NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1[C@@H](CCN1C(=O)[C@H](NC(=O)CN(C)C)C(C)C)O2 ZINC000238748618 KD Annotated Anodyne C=C(CCO)C(=O)OC[C@@H]1O[C@H](OC/C=C/c2cc(OC)c3c(c2)[C@H](CO)[C@@H](c2cc(OC)c(OC)c(OC)c2)O3)[C@H](O)[C@H](O)[C@H]1O ZINC000238748736 KD Annotated Mild C=C(C)C[C@@H](CO)[C@@H](O)C(=O)N[C@@H](OC)[C@H]1CC(=O)C(C)(C)[C@H](C[C@H](O)[C@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1 ZINC000238749297 KD Annotated Mild O=C(OC[C@@H]1O[C@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)C=CCCC2=O)[C@@H](OC(=O)[C@@H]2C=CCC2)[C@H](O)[C@H]1O)[C@@H]1C=CCC1 ZINC000238749353 KD Annotated Anodyne CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000238749627 KD Annotated Mild COC(=O)[C@@](C)(O)/C=C1\OC(=O)C(COC(C)=O)=C1[C@H](C[C@@H](C)C(C)=O)OC(=O)/C=C(/C)COC(C)=O ZINC000238749868 KD Annotated Anodyne C[C@@H]1NC(=O)[C@H](NC(=O)c2ccccc2)[C@H](C)OC(=O)C[C@@H](C)NC(=O)CCCC2=CN(CC2)C(=O)[C@H]2CCCN2C1=O ZINC000238750005 KD Annotated Anodyne CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1[C@H](O)CO ZINC000238750024 KD Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(=C/C)COC(C)=O)C[C@]1(CO1)[C@@H]1[C@@H](OC(=O)/C(=C\C)CO)C=C(C)[C@@H]12 ZINC000238750124 KD Annotated Mild 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[C@H](C)O)O[C@H](C)CO)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000238750280 KD Annotated Clean COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O)[C@@H](C)O2)C[C@]1(O)CC(C)=O)C(=O)c1c(O)cccc1C3=O ZINC000238750306 KD Annotated Clean Cc1cc(O)c2c3c1C(=O)[C@]1(O)C[C@@]3(COC2=O)[C@]23COC(=O)c4c(O)c(Cl)c(C)c(c42)C(=O)[C@H]1[C@H]3O ZINC000238750381 KD Annotated Anodyne CC(=O)O[C@@H]1C2=CC(=O)[C@@](O)(C2)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]12 ZINC000238750565 KD Annotated Mild C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@@H](c3ccc4c(c3O)C(=O)c3c(cc(C(=O)O)c5c(=O)cc([C@@](C)(O)[C@H](C)O)oc35)C4=O)C[C@@H]2N(C)C)C[C@H](O)[C@@H]1O ZINC000238750636 KD Annotated Clean COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC[C@H]3C(C)=CC(=O)CC3(C)C)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000238750789 KD Annotated Mild Cc1cc2c(O)c3c(cc2c2oc([C@@]4(C)O[C@@H]4[C@@H]4CO4)cc(=O)c12)C(=O)[C@@H]1O[C@]1([C@H]1CC(=O)[C@@H](O)[C@@H](C)O1)C3=O ZINC000238750812 KD Annotated Clean CCC[C@]1(OC)C(=O)c2c(O)c3c(c(O)c2C(=O)N1C)-c1c(c(OC)c2oc4c(c(=O)c2c1O)[C@H](O)[C@H](O)C[C@H]4O)CC3 ZINC000238750863 KD Annotated Anodyne COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@@H]1O[C@H](C)[C@@H](OC)[C@H](O)[C@H]1OC)[C@H](OC)[C@](C)(O)C3 ZINC000238750876 KD Annotated Clean COC(=O)N1c2c(ccc3c2OCO3)[C@]23CCN4CC=C[C@@](C(=O)OC)(CC[C@@H]2[C@]1(O)C(=O)OC)[C@@H]43 ZINC000238750979 KD Annotated Anodyne CC[C@H](C)[C@@H](NC=O)C(=O)N1CC[C@H]2Oc3ccc(OC)c(c3)/C=C\NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]21 ZINC000238750990 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H](C)/C=C/[C@H]2C(CO)=CC(=O)CC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238751049 KD Annotated Mild C/C(=C\CO)CO[C@@H]1O[C@H](COC(=O)Cc2ccc(O)c(O)c2)[C@@H](OC(=O)Cc2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)Cc1ccc(O)c(O)c1 ZINC000238751088 KD Annotated Clean C[C@@H]1O[C@@H](C)[C@@]2(O)Oc3c4c(cc5c(=O)cc6oc7c(O)cc(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)c8c(=O)c1c2c(c78)c6c35)[C@@H](C)O[C@H](C)C4 ZINC000238751152 KD Annotated Bother CC[C@H](C)[C@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)NC(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)CNC1=O ZINC000238751168 KD 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]2N[C@H](C3C(=O)N(C)C(=O)N(C)C3=O)[C@@H](C)O[C@H](C[C@H](C)O)O[C@@H]2[C@@H](C)O1 ZINC000238751217 KD Annotated Clean CC[C@@]1(O)C[C@H](O)c2cc3c(c(O)c2[C@H]1O[C@H]1C[C@@H](N(C)C)[C@H](O)[C@@H](C)O1)C(=O)c1c(O)cccc1C3=O ZINC000238751329 KD Annotated Clean COc1cc2c(O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000238751364 KD Annotated Anodyne CC[C@]1(O)C[C@@H](O)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 ZINC000238751461 KD Annotated Clean Cc1c2cc3c(c1O)C(=O)C[C@H](O3)c1ccc(O)c(c1)-c1ccc(O)c(c1)C(=O)OC[C@H]1O[C@@H](O2)[C@H](O)[C@H](O)[C@@H]1O ZINC000238751507 KD Annotated Anodyne CCCCCCCC(=O)N[C@@H]1C(=O)NC(=O)C2=NC3=C(O)NC(=O)[C@@H](NC(=O)CCCCCCC)[C@@H]3[C@H]21 ZINC000238751726 KD Annotated Mild CO[C@@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@H](C)[C@@H](O)[C@@]2(C)O)[C@@H]1N ZINC000238751756 KD Annotated Bother CC(=O)OC[C@@H]1O[C@H](O[C@]23C=C(C)C4(CC4)[C@@](C)(O)[C@@H]2C(=O)[C@H](C)C3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238751760 KD Annotated Anodyne CO[C@H]1[C@@]2(O)COC3=CC(=O)C([C@H]4[C@]5(O)COC6=CC(=O)C=C[C@@]64c4cc(O)c(O)cc4C5)=C[C@@]31c1cc(O)c(O)cc1C2 ZINC000238751789 KD Annotated Mild C[C@@H]1C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccoc1 ZINC000238751792 KD Annotated Anodyne COC(=O)[C@@H]1OC(=O)[C@@]2(C)[C@H]3O[C@@]45CC(=O)O[C@@]4(CC[C@@]5(C)[C@@H](O)c4ccoc4)[C@H]3C(=O)C(C)(C)[C@H]12 ZINC000238752039 KD Annotated Anodyne CN1C(=O)[C@]23SS[C@@]1(C)C(=O)N2[C@@H]1Nc2ccccc2[C@]1([C@]12c4ccccc4N[C@H]1N1C(=O)[C@@]4(C)SS[C@@]1(C(=O)N4C)[C@@H]2O)[C@H]3O ZINC000238752043 KD Annotated Reactive CC[C@@H]1NC(=O)[C@H](NC(=O)c2ccccc2O)N(C)OC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@H]2CCCN2C1=O ZINC000238752074 KD Annotated Mild CC(=O)O/C1=C(\C)[C@H](O)C[C@H](O)/C(CO)=C/[C@H](O[C@H](C)O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@H]1OC(C)=O)C2(C)C ZINC000238752108 KD Annotated Anodyne CCCCC[C@@H](CC(=O)NO)C(=O)N1NCCC[C@H]1C(=O)N[C@H](c1ccn2[n+]1CCC[C@H]2C(=O)O)[C@H](C)CC ZINC000238752255 KD Annotated Bother CC(=O)O[C@H]1C2=C(C)[C@H](OC(C)=O)C[C@](O)([C@H](OC(C)=O)[C@H]3[C@]4(CO4)[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]3(C)[C@@H]1OC(C)=O)C2(C)C ZINC000238752584 KD Annotated Anodyne CCCC[C@H](O[C@@H]1O[C@H](COC(=O)c2cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)CC(=O)O ZINC000238752653 KD Annotated Clean CCCC[C@H](O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)CC(=O)O ZINC000238752669 KD Annotated Clean COc1cc(C)c2c(=O)cc(CC(C)=O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000238752809 KD Annotated Clean CCC(=O)C1=C[C@H]2OC[C@@H]1[C@@H](N/C=C1\C(=O)O[C@H]3C[C@H](C)[C@@](O)(CO)[C@@H]13)C[C@@]21C(=O)N(OC)c2ccccc21 ZINC000238752858 KD Annotated Mild CC(C)CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1[C@H](O)CO ZINC000238752933 KD Annotated Anodyne CO[C@]12O[C@@]1([C@]13O[C@@]1(OC)C(=O)c1cc4cc(C)oc(=O)c4c(O)c1[C@@H]3O)[C@@H](O)c1c(cc3cc(C)oc(=O)c3c1O)C2=O ZINC000238753059 KD Annotated Anodyne CC(=O)Cc1cc(=O)c2c(C)cc(OC(C)=O)c([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2o1 ZINC000238753079 KD Annotated Anodyne COC/C=C/c1cc(OC)c2c(c1)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](c1ccc(O)c(OC)c1)O2 ZINC000238753367 KD Annotated Anodyne COc1cc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO[C@@H]2OC[C@@H](O)[C@H](OC(C)=O)[C@H]2O)ccc1O ZINC000238753372 KD Annotated Anodyne O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238753562 KD Annotated Clean CC(C)[C@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)CCNC1=O ZINC000238753888 KD Annotated Anodyne COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](S/C(C[C@H](O)c3ccccc3)=N/O)[C@H](O)[C@@H](O)[C@@H]2O)cc1O ZINC000238753985 KD Annotated Mild COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](S/C(C[C@@H](O)c3ccccc3)=N/O)[C@H](O)[C@@H](O)[C@@H]2O)cc1O ZINC000238754004 KD Annotated Mild COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](S/C(C[C@H](O)c3ccc(O)cc3)=N/O)[C@H](O)[C@@H](O)[C@@H]2O)cc1O ZINC000238754041 KD Annotated Mild CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(C)=O)[C@]3(C(C)(C)O)C[C@@H](OC(C)=O)C(C)=C3[C@@H](O)[C@H](OC(C)=O)[C@]12C ZINC000238754047 KD Annotated Anodyne COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](S/C(C[C@@H](O)c3ccc(O)cc3)=N/O)[C@H](O)[C@@H](O)[C@@H]2O)cc1O ZINC000238754056 KD Annotated Mild CO[C@]12c3c(C)cc(O)c4c3C(=C[C@@]1(O)[C@]13COC(=O)c5c(O)cc(C)c(c51)C(=O)[C@H]2[C@@H]3OC(C)=O)C(=O)OC4=O ZINC000238754459 KD Annotated Reactive CN(CC[C@@H]1c2ccccc2COc2ccccc21)C[C@H](O)COc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000238754504 KD Annotated Anodyne Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1OC(C)(C)[C@H](O)COc1c2occc2cc2ccc(=O)oc12 ZINC000238754757 KD Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)C[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OOC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O ZINC000238754861 KD Annotated Reactive CC(=O)OC[C@@]12C(=O)[C@H]3O[C@H](OC(C)=O)[C@](/C=C/C4=C[C@@H](OC(C)=O)OC4=O)([C@@H]3C)[C@H]1CCC[C@]21CO1 ZINC000238754862 KD Annotated Anodyne CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@H](C)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238755027 KD Annotated Mild CCCCCC[C@H](O)[C@@H]1C2=C(C[C@@H]([C@H](O)CC/C=C\C(=O)O)CC3=C(C(=O)OC3=O)[C@@H]1O)C(=O)OC2=O ZINC000238755363 KD Annotated Reactive Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C(O)[C@@H]4[C@@H](O)[C@H]1[C@@H]1[C@@H](O)[C@H]3C(O)=C3C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@@]341)C2=O ZINC000238755418 KD Annotated Mild CC[C@H](C)[C@H]1NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCNN2C(=O)[C@H]2C[C@@H](Cl)CNN2C(=O)[C@H](C(C)C)OC1=O ZINC000238755564 KD Annotated Reactive CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c(O)c2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O ZINC000238755643 KD Annotated Mild C=C[C@@H]1[C@H](O[C@H]2O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 ZINC000238755678 KD Annotated Mild COC(=O)[C@@H]1OC(=O)[C@]2(C)[C@@H]1C(C)(C)C(=O)[C@@]1(O)[C@@H]2O[C@]23CC(=O)O[C@@H](c4ccoc4)[C@]2(C)CC[C@]13OC(C)=O ZINC000238755900 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)[C@]2(O)C=CCCC2=O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O ZINC000238755950 KD Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](OC(C)=O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(=C\C)OC(=O)/C(=C/C)CO)[C@@H]12 ZINC000238756036 KD Annotated Mild COc1cc([C@@H]2Oc3c(O)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1O ZINC000238756106 KD Annotated Anodyne COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1)[C@H](OC)[C@](C)(O)C3=O ZINC000238756148 KD Annotated Clean C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1cc(-c3cc(O)c4c(c3)C(=O)C3=C(C4=O)[C@@H]4OC(=O)C[C@@H]4O[C@]3(C)O)cc(O)c1C2=O ZINC000238756486 KD Annotated Mild O=C(/C=C/c1ccccc1)OC[C@]1(O)CO[C@H](O[C@@H]2[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccccc3)CC4=O)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H]1O ZINC000238756558 KD Annotated Anodyne C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(=C/C)COC(=O)/C(=C/C)CO)C[C@](O)(CCl)[C@@H]1[C@H](O)C=C(C)[C@@H]12 ZINC000238756672 KD Annotated Reactive N[C@@H](Cc1cc(O)cc(O)c1)C(=O)N/C(=C/c1cc(O)c(O)c(O)c1)C(=O)N/C=C/c1ccc(O)c(O)c1 ZINC000238756692 KD Annotated Clean C=C[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 ZINC000238756769 KD Annotated Mild CC(C)C[C@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@](C)(C(C)C)NC(=O)[C@@H]2CCCN2C1=O ZINC000238756899 KD Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1C2=C(COC(C)=O)C(=O)O/C2=C/[C@](C)(O)[C@@H]2O[C@@H]2/C=C(/COC(=O)/C=C(\C)CO)[C@H]1OC(C)=O ZINC000238756992 KD Annotated Anodyne COc1cc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O ZINC000238757105 KD Annotated Anodyne COC(=O)N[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000238757124 KD Annotated Clean C=C1[C@@H]2CC[C@@]3(C)[C@H](C4=C[C@@H](O)OC4=O)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H]([C@@H](OC(C)=O)C(=O)OC)[C@]12C ZINC000238757180 KD Annotated Mild C[C@H]1O[C@H](C)[C@@H](O)C2=C1C(=O)c1c(O)cc(O)c3c1[C@]21O[C@@H]2[C@@H](C)O[C@H](C)[C@H]4C(=O)c5c(O)cc(O)cc5[C@@]3(O)[C@@]24O1 ZINC000238757198 KD Annotated Mild CC(=O)Oc1cc(C(=O)OC[C@]2(O)[C@@H](OC(=O)c3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)OC[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc(OC(C)=O)c1OC(C)=O ZINC000238757673 KD Annotated Anodyne C=N[C@@H](C(=O)O[C@H](COC(=O)[C@H](O)C(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(=O)[C@H](O)C(C)C)OC(=O)[C@H](N=C)C(C)C)C(C)C ZINC000238757716 KD Annotated Mild C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)OC=C2C(=O)N3CCc4cc(OC)c(O)cc4[C@H]3C[C@H]21 ZINC000238757727 KD Annotated Mild O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)C[C@@H](c2ccc(O)cc2)O3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238757777 KD Annotated Anodyne Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)c2oc(C[C@H](C)O)cc(=O)c12 ZINC000238757832 KD Annotated Anodyne COc1cccc2c1C(=O)c1cc3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000238758089 KD Annotated Clean CC(C)[C@@H](NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@@H]([C@H](O)c3ccccc3)NC(=O)[C@H]21 ZINC000238758217 KD Annotated Anodyne CC[C@H](C)[C@H]1NC(=O)[C@@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O ZINC000238758315 KD Annotated Reactive O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc([C@@H]4CC(=O)c5ccc(O)cc5O4)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1cc2ccccc2[nH]1 ZINC000238758420 KD Annotated Anodyne CCCCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1C[C@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O)[C@H](C)O ZINC000238758457 KD Annotated Mild C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)C(C)C)[C@H]1[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@@H](OC(C)=O)[C@H]1OC(=O)C(C)C ZINC000238758491 KD Annotated Mild CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c6c5c(c34)CC7=O)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H]1O ZINC000238758675 KD Annotated Bother C=C1[C@H](OC(=O)[C@H](C)[C@H](C)OC(C)=O)C[C@H]([C@H](C)COC(C)=O)[C@H](O)/C=C(\COC(C)=O)C[C@@H](O)[C@@H]1OC(C)=O ZINC000238758782 KD Annotated Mild C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1O[C@H](COC(=O)C2=CC[C@H](C(C)(C)O)CC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238758888 KD Annotated Mild CO[C@@]12C(=O)C(C(N)=O)=C(O)[C@H](OC(=O)c3ccccc3O)[C@@H]1C[C@H]1C(=C2O)C(=O)c2c(ccc([C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)c2O)[C@]1(C)OC ZINC000238759128 KD Annotated Mild C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)C(C)(C)[C@@H](CC(=O)[C@@H](C)O)[C@@H](OC(C)=O)[C@H]12 ZINC000238759376 KD Annotated Mild CC(=O)N[C@@H](CC(=N)O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(OC(C)=O)c2C(=O)O1 ZINC000238759638 KD Annotated Anodyne C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C(=O)C(C)=C(OC)C5=O)[C@H](OCC)[C@@H](CN31)N4C)C(=O)C(C)=C(OC)C2=O ZINC000238759917 KD Annotated Mild Cc1cc(O)c2c(c1O)C(=O)C1=C(C(=O)C[C@H](O)[C@H]1[C@H]1C3=C(C(=O)C[C@@H]1O)C(=O)c1c(O)cc(C)c(O)c1C3=O)C2=O ZINC000238759932 KD Annotated Mild Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(C)(C)[C@H](O)COc1c2ccc(=O)oc2cc2ccoc12 ZINC000238760167 KD Annotated Anodyne Nc1nc([C@@H](c2nc(N)[nH]c2/C=C/CNC(=O)c2cc(Br)c[nH]2)[C@H](O)CNC(=O)c2cc(Br)c[nH]2)c[nH]1 ZINC000238760211 KD Annotated Anodyne CC(=O)O[C@@H]1C2=CC(=O)[C@](O)(C2)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]12 ZINC000238760316 KD Annotated Mild CO[C@H]1[C@@]2(O)COC3=CC(=O)C([C@@H]4[C@]5(O)COC6=CC(=O)C=C[C@@]64c4cc(O)c(O)cc4C5)=C[C@@]31c1cc(O)c(O)cc1C2 ZINC000238760402 KD 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]2N[C@H](O)[C@H](C)O[C@H](C[C@H](C)O)O[C@@H]2[C@@H](C)O1 ZINC000238760415 KD Annotated Clean Cc1cc(O)c(C(=O)O)c([C@H](O)[C@]23Cc4cc(O)c5c(c4[C@H]2C=C[C@@H](O)[C@H]3O)C(=O)c2c(O)ccc(O)c2C5=O)c1 ZINC000238760427 KD Annotated Clean CCCCC/C=C\CC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1C[C@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O)[C@H](C)O ZINC000238760438 KD Annotated Anodyne COc1cc(/C=C\C(=O)O[C@H]2[C@H](c3c(O)cc(C)c4c(=O)cc(CC(C)=O)oc34)O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O ZINC000238760456 KD Annotated Anodyne CC(C)(O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 ZINC000238760477 KD Annotated Anodyne Cc1cc(O)c2c(c1)[C@H](O[C@@H]1O[C@@H](OC(=O)c3ccccc3)[C@H](O)[C@H](O)[C@H]1O)c1cc(O)cc(O)c1C2=O ZINC000238760556 KD Annotated Anodyne COc1ccc2cc1/C=C\NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC=O)C(C)C)C(C)C)O2 ZINC000238761264 KD Annotated Anodyne COc1cc(C(=O)OC[C@@H]2O[C@H](OCCC[C@@H]3OC(=O)c4ccccc43)[C@@H](O)[C@H](O)[C@H]2O)ccc1O ZINC000238761346 KD Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1c2cc(O)c(OC)cc2CCN1C(=O)/C=C\c1ccc(OC)c(O)c1 ZINC000238761446 KD Annotated Mild COC(=O)CCC(=O)OC[C@H]1O[C@@H](OC)[C@H](O[C@@H]2c3ccc(O)cc3O[C@H]2Cc2ccc(O)cc2)[C@@H](O)[C@@H]1O ZINC000238761611 KD Annotated Anodyne CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@H]6CCC(=O)N6)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000238761742 KD Annotated Clean CC[C@]1(O)C[C@@H](O)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)c1c(O)ccc(O)c1C3=O ZINC000238761762 KD Annotated Clean CC(=O)O[C@H]1C[C@H](O)[C@](O)(CCl)[C@H]2[C@H](OC(C)=O)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@]12C ZINC000238762634 KD Annotated Reactive CC[C@@]1(O)CCc2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@@H](N(C)C)[C@H](O)[C@@H](C)O1)C(=O)c1c(O)ccc(O)c1C3=O ZINC000238762995 KD Annotated Clean CO[C@H]1NC(=N)N2[C@@H]3NC(=N)N[C@]3(O)[C@@H]3[C@@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@@H](Cl)[C@@]132 ZINC000238763124 KD Annotated Reactive CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@H](NC(=O)NC)C(C)C)Oc2ccc(OC)c(c2)/C=C\NC1=O ZINC000238763141 KD Annotated Anodyne C=C1C(=O)O[C@@]23C=C(C)[C@@H](O)C[C@@H]2[C@H](C)C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(=C/C)COC(C)=O)[C@@H]13 ZINC000238763225 KD Annotated Mild COc1c(C)ccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(O)C[C@@H]3O[C@H]1O[C@@H](C)[C@@H](O)[C@H](OC)[C@H]1O ZINC000238763233 KD Annotated Clean Cc1c2cc3c(c1O)C(=O)C[C@H](O3)c1ccc(O)c(c1)-c1ccc(O)c(c1)C(=O)OC[C@@H]1O[C@H](O2)[C@H](O)[C@H](O)[C@@H]1O ZINC000238763332 KD Annotated Anodyne C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1cccc(O)c1-c1cccc(O)c1 ZINC000238763573 KD Annotated Mild C=C([C@H]1[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@@H](OC(C)=O)[C@H]1OC(=O)C(C)C)[C@H](O)C[C@H](OC(=O)C(C)C)C(C)(C)O ZINC000238763641 KD Annotated Mild CC(=O)O[C@H]1C2=C(C)C(=O)O[C@H]2/C=C(/C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)C=C[C@@H](O)[C@@](C)(O)[C@H]12 ZINC000238763653 KD Annotated Anodyne C/C(=C\COc1c2ccoc2cc2oc(=O)ccc12)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O ZINC000238763763 KD Annotated Anodyne CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O ZINC000238763918 KD Annotated Anodyne COC/C=C/c1cc(OC)c2c(c1)[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](c1ccc(O)c(OC)c1)O2 ZINC000238763951 KD Annotated Anodyne CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1[C@H](O)CO ZINC000238763982 KD Annotated Anodyne C[C@@H]1O[C@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1cc(-c3cc(O)c4c(c3)C(=O)[C@@]35O[C@]3(C4=O)[C@@H]3OC(=O)C[C@@H]3O[C@H]5C)cc(O)c1C2=O ZINC000238763997 KD Annotated Mild CCCCCC[C@H](O)[C@@H]1C2=C(C[C@@H]([C@H](O)CC/C=C/C(=O)O)CC3=C(C(=O)OC3=O)[C@@H]1O)C(=O)OC2=O ZINC000238764162 KD Annotated Reactive CC(=O)OC[C@H]1O[C@@H](O[C@H](C)/C=C/[C@@]2(O)C(C)=CC(=O)CC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238764206 KD Annotated Mild CC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](O)C[C@@H](C)CCCCC[C@@H](O)[C@@H](O)C[C@H](O)CN ZINC000238764325 KD Annotated Anodyne C/C=C1/[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCCc3ccc(cc3)Oc3cc(ccc3O)CCOC(=O)C[C@H]21 ZINC000238764410 KD Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)CNC)C(C)C)Oc2ccc(OC)c(c2)/C=C\NC1=O ZINC000238765148 KD 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]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000238765234 KD Annotated Clean C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)/C(COC(C)=O)=C\[C@@H]3OC(=O)[C@H](C)[C@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000238765448 KD Annotated Mild CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)C(C)C)[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C ZINC000238765496 KD Annotated Mild CC(=O)c1cccc(N[C@H]2[C@H](N)[C@]3(NC(=O)O[C@@H]3C)[C@](C)(O)[C@]2(O)COC(=O)c2c(C)cccc2O)c1 ZINC000238765615 KD Annotated Anodyne Cc1cc(O)c2c(c1O)C(=O)C1=C(C(=O)C[C@H](O)[C@H]1[C@H]1[C@H](O)[C@H]3C(O)=C4C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@@]431)C2=O ZINC000238765618 KD Annotated Mild C[C@@H]1O[C@@H](O[C@H]2Cc3c(O)cc4c(c3O[C@@H]2c2ccc(O)c(O)c2)[C@H](c2ccc(O)c(O)c2)CC(=O)O4)[C@H](O)[C@H](O)[C@H]1O ZINC000238765666 KD Annotated Clean COc1ccc(O)c2c1C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@H]1C[C@@](C)(N(C)C)[C@H](O)[C@@H](C)O1)[C@H](OC)[C@](C)(O)[C@H]3O ZINC000238765725 KD Annotated Clean C=C1[C@@H]2CC[C@@]3(C)[C@H](C4=CC(=O)O[C@H]4O)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H]([C@@H](OC(C)=O)C(=O)OC)[C@]12C ZINC000238765829 KD Annotated Mild COC(=O)[C@]12Oc3c(Cl)c4c(c(O)c3C(=O)C1=C(O)CC[C@H]2O)[C@H]1C(O)=C2C(=O)c3c(O)ccc(O)c3C(=O)[C@]2(C4)[C@H]2O[C@@]12CO ZINC000238765874 KD Annotated Mild C/C=C1\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)C=C(C)C)C(C)C)[C@@H](C)OC(=O)[C@H](CCCCc2ccc(O)cc2)NC(=O)[C@@H](CCC(=O)O)NC1=O ZINC000238766331 KD Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)C[C@H](c2ccc(O)cc2)O3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238766474 KD Annotated Anodyne CC(C)C[C@H]1NC(=O)[C@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@H](c2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O ZINC000238766783 KD Annotated Anodyne C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)C(C)C)[C@H]1[C@H](O)[C@H](OC(=O)C(C)C)[C@@](C)(O)[C@@H](OC(C)=O)[C@H]1OC(=O)C(C)C ZINC000238766824 KD Annotated Mild COc1cc([C@@H]2Oc3c(O)cc(CCCO)cc3[C@H]2CO[C@H]2O[C@@H](COC(=O)c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O ZINC000238766846 KD Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)OC=C2C(=O)N3CCc4cc(OC)c(O)cc4[C@H]3C[C@H]21 ZINC000238766879 KD Annotated Mild Cc1cc(O)c2c(c1)[C@@H](O[C@@H]1O[C@@H](OC(=O)c3ccccc3)[C@H](O)[C@H](O)[C@H]1O)c1cc(O)cc(O)c1C2=O ZINC000238767035 KD Annotated Anodyne C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@@H]4C5=C(C[C@H](C(=O)N31)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O ZINC000238767175 KD Annotated Mild CC(C)[C@H](NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]21 ZINC000238767248 KD Annotated Anodyne CC(=O)OCC1=CO[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@@]2(O)COC(C)=O ZINC000238767669 KD Annotated Anodyne COc1ccc2cc1/C=C\NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@@H](CCN1C(=O)[C@H](NC(=O)[C@H](C)N(C)C=O)C(C)C)O2 ZINC000238767776 KD Annotated Anodyne CC(C)[C@H](NC(=O)NC(=O)[C@H](C)N(C)C=O)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21 ZINC000238767977 KD Annotated Anodyne CC(C)[C@H](NC(=O)NC(=O)[C@@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21 ZINC000238767990 KD Annotated Anodyne COc1cc(C)c2c(=O)cc(C[C@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccccc1 ZINC000238768127 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@H]([C@H](C)O)C(=O)N2C)N(C)C3=O)cc1 ZINC000238768172 KD Annotated Anodyne CC(C)CCCC(=O)O[C@H]1[C@H](OC(=O)CCCC(C)C)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)CCCC(C)C ZINC000238768337 KD Annotated Anodyne COc1cc(/C=C\C(=O)OC[C@H]2O[C@@H](OCc3cc(=O)c4c(OC)c5c(cc4o3)O[C@H](C(C)(C)O)C5)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O ZINC000238768413 KD Annotated Anodyne O=C1O[C@@H](CO)[C@@H](O)[C@@H]2OC(=O)c3c(c(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]2[C@H]4c2c(O)cc(O)c3c2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H](O)C3)-c2c1cc(O)c(O)c2O ZINC000238768456 KD Annotated Clean CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1[C@H](O)[C@H](C3=O)[C@@]23C(=O)c4c(O)c(C)cc(O)c4C(=O)C2=C(O)C[C@H](O)[C@@H]13 ZINC000238768589 KD Annotated Mild CO[C@@H]1/C=C/CC[C@H](SC[C@H](N)C(=O)O)CC(=O)O[C@@H](/C(C)=C/[C@@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2)[C@H](C)[C@@H]1O ZINC000238768800 KD Annotated Anodyne N=C1N[C@@H](O)[C@@]2(N1)[C@@H](Cl)[C@H](CNC(=O)c1cc(Br)c(Br)[nH]1)[C@H]1CN3C(=O)c4[nH]cc(Br)c4[C@@H]4NC(=N)N[C@@]43[C@@H]12 ZINC000238768860 KD 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]3O)c2o1 ZINC000238768956 KD Annotated Anodyne C=C1C(=O)O[C@]23C[C@H]1CCC(CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)=C2C(=O)C=C3C ZINC000238769053 KD Annotated Mild CC(=O)CCc1c([C@H]2c3[nH]c(Cc4[nH]c(C=O)c(C)c4CCO)c(C)c3C(=O)[C@@H]2C(=O)O)[nH]c(C[C@@H]2NC(=O)C([C@H](O)CO)=C2C)c1C ZINC000238769059 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(cc3c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C[C@](O)([C@H](C)O)C3)C2=O ZINC000238769130 KD Annotated Clean C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)CO)[C@@]34O[C@]3(C)C(=O)C[C@@](O)([C@@H](OCc3ccccc3)[C@H]12)C4(C)C ZINC000238769241 KD Annotated Mild CC[C@H](C)[C@]1(C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O ZINC000238769247 KD Annotated Anodyne CC[C@H]1NC(=O)[C@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccc(N(C)C)cc2)CCN(C)C(=O)[C@@H]2CCCN2C1=O ZINC000238769264 KD Annotated Anodyne COC(=O)[C@H](O)[C@@H]1[C@]2(C)[C@]3(O)C[C@@]1(C)C(=O)[C@@](O)(C3)[C@@]21CC[C@]2(C)C(=CC(=O)O[C@H]2c2ccoc2)C1=O ZINC000238769279 KD Annotated Mild C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)OC=C2C(=O)N3CCc4cc(O)c(O)cc4[C@H]3C[C@H]21 ZINC000238769479 KD Annotated Mild O=C(O)C1=C[C@H](O)[C@H](O)[C@@H](OC(=O)[C@H]2[C@H](c3ccc(O)cc3)Oc3cc(O)cc4c3[C@@H]2[C@H](O)[C@H](c2ccc(O)c(O)c2)O4)C1 ZINC000238769613 KD 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[C@@H]3[C@@H](C(=O)O)OC(C(=O)O)=C[C@H]3O)c2C)NC1=O ZINC000238769859 KD Annotated Anodyne C=Cc1ccc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](COC(C)=O)(OC(C)=O)[C@H]3OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000238769908 KD Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@](C)(O)[C@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000238770077 KD Annotated Clean COc1cc(C(=O)O[C@H]2[C@H](O)CC(C(=O)O)=C[C@H]2OC(=O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O ZINC000238770143 KD 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@H](O)[C@H](O)CNC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O ZINC000238770449 KD Annotated Anodyne COc1cc([C@@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@H]2CO[C@@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)ccc1O ZINC000238770455 KD Annotated Anodyne COC(=O)[C@H]1O[C@@]12[C@](C)(C(=O)c1ccoc1)[C@H](OC)C[C@@H]1[C@](C)(O)[C@@]3(C=CC(=O)OC3(C)C)C(=O)[C@@](O)(OC)[C@]12C ZINC000238770527 KD Annotated Anodyne C=C1C(CO[C@@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)=CC(=O)CC1(C)C ZINC000238770674 KD Annotated Mild C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(=O)/C=C\c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4cc(O)c(O)cc4[C@H]3C[C@H]21 ZINC000238770742 KD Annotated Mild 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(=O)O)C(=O)c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O ZINC000238770795 KD Annotated Mild COc1cc(C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)c2c(OC)cc(/C=C/CO)c3c2Cc2ccccc2O3)ccc1O ZINC000238770910 KD Annotated Anodyne Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)ccc(O)c2C1=O ZINC000238770995 KD Annotated Mild C/C=C/C#CC#CCCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@](COC(C)=O)(OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238771071 KD Annotated Mild COC(=O)[C@H](O)[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](C5=C[C@@H](O)OC5=O)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O ZINC000238771195 KD 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)(O)[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O ZINC000238771243 KD Annotated Mild O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](Oc2ccc(O)cc2CO)O[C@@H](COC(=O)c2ccccc2)[C@H](O)[C@H]1O ZINC000238771313 KD Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(=C\COC(C)=O)COC(C)=O)C=C(C)[C@]1(O)C[C@H](OC(C)=O)C(=C)[C@H]21 ZINC000238771411 KD Annotated Mild COc1cc(/C=C2\Oc3c(C)c(O)cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c3C2=O)cc(OC)c1OC ZINC000238771447 KD Annotated Mild CC(=O)Oc1cc(C(=O)OC[C@H]2O[C@H](OC(C)=O)[C@](COC(=O)c3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)(OC(C)=O)[C@@H]2OC(C)=O)cc(OC(C)=O)c1OC(C)=O ZINC000238771977 KD Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](NC=O)[C@@H](C)CC)Oc2ccc(OC)c(c2)/C=C\NC1=O ZINC000238772212 KD Annotated Anodyne C=C1C[C@@H](O)[C@@H]2O[C@]3([C@@H](OC(=O)CC(=O)OC)[C@H]4[C@](C)(OC(C)=O)C(=O)C=C[C@@]42C)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl ZINC000238772516 KD Annotated Reactive N[C@@H](Cc1cc(O)cc(O)c1)C(=O)N/C(=C\c1cc(O)c(O)c(O)c1)C(=O)N/C=C/c1ccc(O)c(O)c1 ZINC000238772961 KD Annotated Clean CC[C@@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@@H](c2ccccc2)NC(=O)[C@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(NC)cc2)N(C)C(=O)[C@H]2CCCN2C1=O ZINC000238772974 KD Annotated Anodyne COc1cc(/C=C2\Oc3cc(O)c(C)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c3C2=O)cc(OC)c1OC ZINC000238772989 KD Annotated Mild CC(=O)O[C@@H]1C[C@@](C)([C@H]2OC(=O)C[C@@H]2CO)C2=CC(=O)O[C@@H]3C[C@H]4[C@](C)(O)C=CC(=O)[C@]4(C)[C@@H]1[C@]23C ZINC000238773043 KD Annotated Mild Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@H]([C@@H](C)O)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000238773052 KD Annotated Mild CCC(=O)O[C@@H]([C@H](OC(C)=O)[C@]1(O)[C@@H](C(C)=O)C[C@@H](O)C1(C)C)[C@@]12C=CC[C@@H]([C@@H]1OC(C)=O)[C@@](C)(OC(C)=O)[C@H]2OC(C)=O ZINC000238773378 KD Annotated Anodyne CCC(=O)O[C@@H]([C@H](OC(C)=O)[C@]1(O)[C@@H](C(C)=O)C[C@H](O)C1(C)C)[C@@]12C=CC[C@@H]([C@@H]1OC(C)=O)[C@@](C)(OC(C)=O)[C@H]2OC(C)=O ZINC000238773388 KD Annotated Anodyne COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(O[C@@H]5O[C@H](OC)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OC[C@H]23)ccc1O ZINC000238773467 KD Annotated Anodyne CC(=O)O[C@H]1O[C@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@@H]1O ZINC000238773540 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](c2c(O)ccc3c2O[C@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238773686 KD Annotated Anodyne COc1cc(C)c2c(=O)cc([C@H](O)[C@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccccc1 ZINC000238773850 KD Annotated Anodyne Cc1cc2c(O)c3c(cc2c2oc([C@]4(C)O[C@@H]4[C@@H]4CO4)cc(=O)c12)C(=O)[C@@H]1O[C@]1([C@H]1CC(=O)[C@@H](O)[C@@H](C)O1)[C@@H]3O ZINC000238774105 KD Annotated Bother CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](C)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238774308 KD Annotated Mild NC1=N/C(=C2/CCNC(=O)c3[nH]ccc32)C(=O)N1c1[nH]c(N)nc1/C=C/CNC(=O)c1cc(Br)c[nH]1 ZINC000238774400 KD Annotated Anodyne C[C@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2OC(=O)C[C@H](C)O)[C@H]3C1)OCO5 ZINC000238774433 KD Annotated Anodyne COC(=O)[C@]12Oc3c(c(O)cc(C)c3-c3ccc4c(c3O)C(=O)C3=C(O)C[C@H](O)[C@H](O)[C@]3(C(=O)OC)C4)C(=O)C1=C(O)CC[C@@H]2OC(C)=O ZINC000238774484 KD Annotated Mild COc1cc(C)c2c(=O)cc(C[C@@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000238774656 KD Annotated Clean COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(OC)c(c4)Oc4ccc(cc4)[C@@H]3O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000238774658 KD Annotated Anodyne COC(=O)C[C@@H](O)C[C@]12C(=O)c3cccc(O)c3C(=O)[C@H]1[C@H]([C@H](O)CC(=O)OC)C1=C2C(=O)c2c(O)cccc2C1=O ZINC000238774864 KD Annotated Mild C[C@H](O)C[C@@H](O[C@H]1[C@@H](N)C[C@@H](O[C@@H]2C[C@@](O)([C@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@@H]1C)O[C@H](C)CO ZINC000238774906 KD Annotated Clean C=C1C[C@H]2O[C@@H]2[C@@]2(C)C=CC(=O)[C@@](C)(OC(C)=O)[C@@H]2[C@H](OC(=O)COC(C)=O)[C@@]2(O)[C@H](OC(=O)[C@@H]2C)[C@H]1Cl ZINC000238774949 KD Annotated Reactive COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](COC(=O)/C=C(/C)OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2[C@@H](C)CC[C@@H]12 ZINC000238775069 KD Annotated Anodyne O=C(O)C[C@H]1OC[C@H](O)[C@@H](O)[C@H]1OC(=O)C1=Cc2c(cc(O)c(O)c2OC(=O)C2=Cc3cc(O)c(O)cc3[C@@H](c3ccc(C(=O)O)oc3=O)[C@@H]2C(=O)O)[C@H](c2ccc(O)c(O)c2)[C@H]1C(=O)O ZINC000238775268 KD Annotated Clean C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)C[C@@]2(C)[C@H](C3=CC(=O)O[C@H]3O)OC(=O)[C@H]3O[C@]132 ZINC000238775378 KD Annotated Mild C=CC[C@]1(O)C(=O)[C@@H]2C3=C(C[C@@H](O)C(C)(C)O3)[C@H]1[C@H]1[C@](O)(CC=C)C(=O)C=C3O[C@H](C(C)(C)O)[C@H](O)C[C@]321 ZINC000238775398 KD Annotated Mild C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@H]1OC[C@@](O)(C[C@H]2O[C@@H]2[C@H](C)[C@H](C)O)[C@@H](O)[C@@H]1O ZINC000238775481 KD Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1c2cc(O)c(OC)cc2CCN1C(=O)/C=C/c1ccc(O)c(OC)c1 ZINC000238775539 KD Annotated Mild CO[C@@]12C[C@@H]3[C@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(O)C(C)(C)CC[C@H](OC(C)=O)[C@]34C)[C@](C)(O)C1=CC(=O)O2 ZINC000238775762 KD Annotated Anodyne C=[N+](C)[C@@H]1C[C@H](O[C@H]2C[C@](O)(CC)[C@H](C(=O)OC)c3cc4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@H](C)[C@H]1O ZINC000238775792 KD Annotated Mild CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C(C)=O)[C@H](CC3=C[C@@H](O)OC3=O)[C@@]12C ZINC000238775841 KD Annotated Anodyne C=C[C@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1cc(O)cc(O)c1-c1cccc(O)c1 ZINC000238775865 KD Annotated Mild COc1cc(C)c2c(=O)cc([C@H](O)[C@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C\c1ccccc1 ZINC000238775882 KD Annotated Anodyne Cc1cc2c(c3oc([C@](CO)(O[C@H]4C[C@H](N(C)C)[C@H](O)[C@H](C)O4)[C@@H]4CO4)cc(=O)c13)C(=O)c1c(O)cccc1C2=O ZINC000238776011 KD Annotated Clean O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O[C@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238776062 KD Annotated Clean O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)[C@H](O)C=CC(=O)[C@@H]2OC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000238776114 KD Annotated Mild CC(=O)OC/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@H]1O ZINC000238776258 KD Annotated Anodyne CC[C@@]1(O)C[C@H](O)c2cc3c(c(O)c2[C@H]1O[C@@H]1C[C@@H](N(C)C)[C@H](O)[C@@H](C)O1)C(=O)c1c(O)ccc(O)c1C3=O ZINC000238776293 KD Annotated Clean COc1cc([C@H]2Oc3c(O)cc(CCCO)cc3[C@@H]2COC(=O)C2=C[C@@H](O)[C@@H](O)[C@@H](O)C2)ccc1O ZINC000238776314 KD Annotated Anodyne CCCCCCCCCCCC(=O)O[C@H]1[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(C)C ZINC000238776546 KD 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(CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(C)C ZINC000238776557 KD Annotated Mild CCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O ZINC000238776657 KD Annotated Mild COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)ccc1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1O ZINC000238776741 KD Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)Cc4ccc(O)cc4)[C@H]3O)C(=C)[C@H]21 ZINC000238776865 KD Annotated Mild O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(COC(=O)c4c[nH]c5ccccc45)[C@H]3O)cc2)Oc2cc(O)ccc21 ZINC000238777203 KD Annotated Anodyne CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@](C)(O)C(=O)C[C@H](OC(C)=O)[C@]12C ZINC000238777235 KD Annotated Anodyne COc1cc(C)c2c(=O)cc(C[C@@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C\c1ccc(O)cc1 ZINC000238777304 KD Annotated Anodyne C[C@@H]1CC2=C(C(=O)c3c(O)cc(O)c(-c4c5c(c(O)c6c(OC[C@H]7O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]7O)cc(O)cc46)[C@@H](C)O[C@H](C)[C@H]5O)c3C2=O)[C@@H](C)O1 ZINC000238777485 KD Annotated Mild Cc1c2cc3c(c1O)C(=O)C[C@H](O3)c1ccc(O)c(c1)-c1cccc(c1O)C(=O)OC[C@H]1O[C@@H](O2)[C@H](O)[C@H](O)[C@@H]1O ZINC000238777665 KD Annotated Anodyne CO[C@H]1NC(=N)N2[C@H]3NC(=N)N[C@@]3(O)[C@@H]3[C@@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@@H](Cl)[C@@]132 ZINC000238778062 KD Annotated Reactive C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4cc(O)c(O)cc4[C@H]3C[C@H]21 ZINC000238778278 KD Annotated Mild CC(=O)O[C@H]1C[C@]2(C(C)(C)O)C(=C1C)[C@@H](O)[C@H](O)[C@]1(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]1[C@@H]2OCc1ccccc1 ZINC000238778398 KD Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)[C@@]13CC(=O)[C@@H]4C5=C(C(=O)c6c(O)cc(C)c(O)c6C5=O)[C@H](C(O)=C1C2=O)[C@]4(O)[C@@H]3O ZINC000238778504 KD Annotated Mild COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O ZINC000238778570 KD Annotated Anodyne C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@@H]3[C@@H]4C5=C(C(=O)C(C)=C(OC)C5=O)[C@@H](OCC)[C@H](CN13)N4C)C(=O)C(C)=C(OC)C2=O ZINC000238778606 KD Annotated Mild C=C1/C=C/C(=O)N(C)CC(=O)N[C@H](CCC(N)=O)C(=O)O[C@H]([C@@H](C)C[C@@H](C)CC(C)C)[C@@H](C)C(=O)N1 ZINC000238778703 KD Annotated Anodyne O=C(O)C[C@@H](O)C[C@]12C(=O)c3cccc(O)c3C(=O)[C@H]1[C@H]([C@H](O)CC(=O)O)C1=C2C(=O)c2c(O)cccc2C1=O ZINC000238778750 KD Annotated Mild CC(=O)OC[C@]1(O)[C@@H](O)C[C@H](O)[C@@]2(C)C(=O)C(=O)C3=C(C)CC[C@@]3(C(C)(C)OC(=O)c3ccccc3)[C@@H](O)[C@H]12 ZINC000238778827 KD Annotated Mild CCCCCCC(=O)[C@@H]1C2=C(C[C@@H]([C@H](O)CC/C=C/C(=O)O)CC3=C(C(=O)OC3=O)[C@@H]1O)C(=O)OC2=O ZINC000238779052 KD Annotated Reactive CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@@H]2[C@@]3(CC[C@H](OC(C)=O)[C@]12C)CO3 ZINC000238779072 KD Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](OC(=O)/C(=C/C)CO)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 ZINC000238779268 KD Annotated Mild COc1cc2ccc1/C=C\NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1[C@@H](CCN1C(=O)[C@H](NC(=O)[C@H](C)N(C)C)C(C)C)O2 ZINC000238779672 KD Annotated Anodyne CC1=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@@H](CN3CCC[C@H]3C(=O)O)[C@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1 ZINC000238779784 KD Annotated Mild C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)C[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@]132 ZINC000238779816 KD Annotated Mild COC(=O)[C@]12Oc3c(Cl)c4c(c(O)c3C(=O)C1=C(O)CC[C@@H]2O)[C@H]1C(O)=C2C(=O)c3c(O)ccc(O)c3C(=O)[C@]2(C4)[C@H]2O[C@@]12CO ZINC000238779847 KD Annotated Mild O=C(/C=C\c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)C[C@@H](c2ccc(O)cc2)O3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238779867 KD Annotated Anodyne COc1cc(C)c2c(=O)cc(C[C@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C\c1ccccc1 ZINC000238779884 KD Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)CO)[C@@H](O[C@@H](C)CC)[C@@H](C(=O)OC)[C@H]1CC[C@](CCl)(O1)[C@@H]2O ZINC000238779961 KD Annotated Reactive O=C(/C=C\c1ccccc1)OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccccc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O ZINC000238780104 KD Annotated Anodyne COC(=O)C(=O)c1c(O)cc(O)c([C@@]23O[C@@]2(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C3=O)c1O ZINC000238780156 KD Annotated Clean COC(=O)[C@]1(C(=O)OC/C=C/c2ccccc2)[C@H]2[C@@H](O)[C@H](N(C)C[C@@]23O[C@@H]3C)[C@@]23Nc4ccccc4[C@@]12CC(=O)O3 ZINC000238780178 KD Annotated Anodyne Cc1c2cc3c(c1O)C(=O)C[C@H](O3)c1ccc(O)c(c1)-c1cc(ccc1O)C(=O)OC[C@@H]1O[C@H](O2)[C@@H](O)[C@H](O)[C@@H]1O ZINC000238780399 KD Annotated Anodyne CCCCCCC(=O)[C@@H]1C2=C(C[C@@H]([C@H](O)CC/C=C\C(=O)O)CC3=C(C(=O)OC3=O)[C@@H]1O)C(=O)OC2=O ZINC000238780414 KD Annotated Reactive CCCc1c(Cl)c2c(c(=O)n1C)C(=O)C1=C(CCc3c1c(O)c1c(=O)c4c(oc1c3OC)[C@H](O)C[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H]4O)C2=O ZINC000238780702 KD Annotated Mild C[C@H]1C(=O)[C@@H](O)[C@H]2c3ccccc3[C@@H]3Nc4c(cc(O)c5c4C(=O)c4c(O)ccc(O)c4C5=O)[C@@]2(O)[C@@]31O ZINC000238780753 KD Annotated Clean C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)C[C@@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@H]3O[C@]132 ZINC000238780757 KD Annotated Mild CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)NC(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H]([C@H](C)CC)N(C)C(=O)CNC1=O ZINC000238781059 KD Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(=O)/C=C\c3ccc(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4cc(O)c(O)cc4[C@H]3C[C@H]21 ZINC000238781148 KD Annotated Mild COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](S/C(C[C@H](O)c3ccc(O)cc3)=N\O)[C@H](O)[C@@H](O)[C@@H]2O)cc1O ZINC000238781307 KD Annotated Mild CC[C@H](/C=C(\C)[C@@H]1C[C@@H](OC)C[C@@H]2O[C@@](O)(CC(=O)C2(C)C)C[C@@H](O)C[C@@H](OC)[C@H](O)C(=O)O1)CO ZINC000238781462 KD Annotated Anodyne CC(=O)C[C@@H](O)[C@@H](C)O[C@@H](C[C@H](C)O)O[C@@H]1[C@@H](N)C[C@H](O[C@H]2C[C@@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@H]1C ZINC000238781620 KD Annotated Clean CC(C)CCC(=O)O[C@H]([C@H](C)OC(=O)[C@@H](NC(=O)c1cccc(NC=O)c1O)[C@H](C)O)[C@@H](C)C(=O)O ZINC000238781649 KD Annotated Anodyne COc1ccc(/C=C/C(=O)O[C@H]2[C@H](c3c(O)cc(C)c4c(=O)cc(CC(C)=O)oc34)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 ZINC000238781660 KD Annotated Anodyne CCC[C@]1(O)C(=O)c2c(O)c3c(c(O)c2C(=O)N1C)-c1c(c(OC)c2oc4c(c(=O)c2c1O)[C@H](O)[C@H](O)C[C@H]4O)CC3 ZINC000238781892 KD Annotated Anodyne C/C(=C/CC[C@@]1(C)c2c(c3c(C)cc(O)cc3oc2=O)O[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238781922 KD Annotated Anodyne O=C(O[C@H]1C[C@@](O)(C(=O)O)C[C@H](O)[C@@H]1O)[C@H]1[C@H](c2ccc(O)cc2)Oc2cc(O)cc3c2[C@@H]1[C@H](O)[C@H](c1ccc(O)c(O)c1)O3 ZINC000238782553 KD Annotated Clean N=C1NC(=O)[C@@H]([C@H]2[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](Cl)[C@@]23NC(=N)N[C@H]3O)N1 ZINC000238782872 KD Annotated Reactive O=C(O)CCC1=C(CC(=O)O)/C(=C/c2[nH]c(/C=C3\NC(=O)C(CC(=O)O)=C3CCC(=O)O)c(CC(=O)O)c2CCC(=O)O)N=C1/C=C1\NC(=O)C(CCC(=O)O)=C1CC(=O)O ZINC000238783160 KD Annotated Anodyne COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)c([C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c(O)c5c(=O)c6cc(O)c(O)cc6oc45)cc(O)c3oc2c1 ZINC000238783426 KD Annotated Clean N[C@@H](Cc1cc(O)cc(O)c1)C(=O)N/C(=C\c1cc(O)c(O)c(O)c1)C(=O)N/C=C/c1cc(O)c(O)c(O)c1 ZINC000238783493 KD Annotated Clean C[C@H]1O[C@H](C)[C@@H](O)C2=C1C(=O)c1c(O)cc3c(c1C2=O)O[C@@H]1c2cc(O)cc(O)c2C(=O)[C@H]2[C@@H](C)O[C@H](C)[C@@H](O)[C@]21O3 ZINC000238784029 KD Annotated Mild COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](S/C(C[C@@H](O)c3ccccc3)=N\O)[C@H](O)[C@@H](O)[C@@H]2O)cc1O ZINC000238784091 KD Annotated Mild CC(=O)OC[C@@]12[C@@H]3CCC[C@]1(O)CO[C@]2(O)[C@@H](OC(C)=O)[C@@H](C)[C@]31C[C@@H](c2ccoc2)O[C@H]1OC(C)=O ZINC000238784106 KD Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC/C(C(=O)OC)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000238784176 KD Annotated Mild C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC/C(C(=O)OC)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000238784179 KD Annotated Mild CC(=O)c1nc(C(=O)OC[C@H]2O[C@@H](Oc3c(C)occc3=O)[C@H](O)[C@@H](O)[C@@H]2O)cc2c1[nH]c1ccccc12 ZINC000238784405 KD Annotated Anodyne N[C@@H](Cc1cc(O)c2c(c1)S/C(=C1\Sc3c(C[C@H](N)C(=O)O)ccc(O)c3N=C1C(=O)O)C(=O)N2)C(=O)O ZINC000238784628 KD Annotated Anodyne COC(=O)C[C@H]1C[C@]2(S[C@@]34C[C@H](CCO)O[C@@H](C)[C@@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@]2(O)[C@H](C)O1 ZINC000238784659 KD Annotated Clean CO[C@@H]1NC(=N)N2[C@@H]3NC(=N)N[C@]3(O)[C@H]3[C@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@H](Cl)[C@]132 ZINC000238784680 KD Annotated Reactive COC(=O)C[C@](C)(CC[C@@]1(O)C[C@]23OC(=O)C[C@H]2O[C@@](C)(CO)[C@@H]3CCC1=O)C(=O)[C@@H](C)/C=C1/C=C(C)C(=O)O1 ZINC000238784891 KD Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)/C=C\C(CO)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000238784993 KD Annotated Mild C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)/C=C/C(CO)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000238784995 KD Annotated Mild C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)/C=C\C(CO)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000238784999 KD Annotated Mild C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)/C=C/C(CO)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000238785001 KD Annotated Mild COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=C[C@@H](O)OC4=O)C[C@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@]12C ZINC000238785012 KD 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(=O)c1cccc(O)c1C3=O ZINC000238785024 KD Annotated Clean CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@H]3[C@@](C)([C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]34CO4)[C@@H](OC(C)=O)[C@H](O)C(=C1C)C2(C)C ZINC000238785093 KD Annotated Anodyne COC(=O)[C@@H]1OC(=O)[C@@]2(C)[C@H]3O[C@]45CC(=O)O[C@@H](c6ccoc6)[C@]4(C)CC[C@]5(O)[C@H]3C(=O)C(C)(C)[C@H]12 ZINC000238785130 KD Annotated Anodyne COC(=O)[C@@]1(O)C[C@H](O)[C@H](OC(=O)/C=C/c2cccc(O)c2O)[C@@H](OC(=O)/C=C/c2cccc(O)c2O)C1 ZINC000238785151 KD Annotated Clean COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4cccc(c4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000238785360 KD Annotated Anodyne COc1cc(/C=C2/Oc3c(C)c(O)cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c3C2=O)cc(OC)c1OC ZINC000238785504 KD Annotated Mild CCCCCCCCC[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 ZINC000238785584 KD Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(=C\C)COC(C)=O)C[C@]1(CO1)[C@@H]1[C@@H](OC(=O)/C(=C/C)CO)C=C(C)[C@@H]12 ZINC000238785652 KD Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(=C\C)COC(C)=O)C[C@]1(CO1)[C@@H]1[C@@H](OC(=O)/C(=C\C)CO)C=C(C)[C@@H]12 ZINC000238785655 KD Annotated Mild C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(=C/C)COC(C)=O)C[C@]1(CO1)[C@@H]1[C@@H](OC(=O)/C(=C/C)CO)C=C(C)[C@@H]12 ZINC000238785658 KD Annotated Mild COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](S/C(C[C@@H](O)c3ccc(O)cc3)=N\O)[C@H](O)[C@@H](O)[C@@H]2O)cc1O ZINC000238785986 KD Annotated Mild CSCC[C@@H]1NC(=O)C[C@@H]2/C=C\CCSSC[C@@H](NC1=O)C(=O)N[C@@H](C(C)C)[C@H](O)CC(=O)O2 ZINC000238785990 KD Annotated Reactive C[C@H](O)[C@H](NC(=O)c1cccc(NC=O)c1O)C(=O)O[C@H](C)[C@H](OC(=O)Cc1ccccc1)[C@@H](C)C(=O)O ZINC000238786140 KD Annotated Anodyne COC(=O)[C@@H]1C[C@@]23C[C@@](OC(C)=O)(O1)C(=O)C=C2c1ccc(OC(C)=O)c([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1O3 ZINC000238786203 KD Annotated Mild C[C@@H]1O[C@@H](O[C@H]2Cc3c(cc(O)c4c3OC(=O)C[C@@H]4c3ccc(O)c(O)c3)O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O ZINC000238786303 KD Annotated Clean CCCCCCC/C=C\C=C/C(=O)N[C@H](C(=O)N[C@@H]1C[C@@H](O)CCNC(=O)/C=C\[C@H](C)NC1=O)[C@@H](C)O ZINC000238786568 KD Annotated Mild CCCCCCC/C=C/C=C\C(=O)N[C@H](C(=O)N[C@@H]1C[C@@H](O)CCNC(=O)/C=C\[C@H](C)NC1=O)[C@@H](C)O ZINC000238786569 KD Annotated Mild CCCCCCC/C=C\C=C\C(=O)N[C@H](C(=O)N[C@@H]1C[C@@H](O)CCNC(=O)/C=C\[C@H](C)NC1=O)[C@@H](C)O ZINC000238786571 KD Annotated Mild CCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@@H]1C[C@@H](O)CCNC(=O)/C=C\[C@H](C)NC1=O)[C@@H](C)O ZINC000238786572 KD Annotated Mild CC(C)[C@H]1NC(=O)[C@@H]2C[C@]3([C@]45C[C@H]6C(=O)N[C@H](C(C)C)C(=O)N6[C@H]4Nc4ccccc45)c4ccccc4N[C@@H]3N2C1=O ZINC000238786601 KD Annotated Anodyne COc1cc(C)c2c(=O)cc(C[C@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C\c1ccc(O)cc1 ZINC000238786605 KD Annotated Anodyne COc1ccc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O ZINC000238786698 KD Annotated Anodyne CCCCCC/C=C\CC(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H]1/C=C/C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)OC1)C(C)C)C(C)C ZINC000238786706 KD Annotated Mild C/C=C(/C)C(=O)O[C@H]1/C(=C/C(=O)OC)[C@@]23COc4c5c(cc(c42)[C@H](OC(C)=O)[C@H](C)[C@]1(C)O[C@]3(O)C(=O)OC)OCO5 ZINC000238786876 KD Annotated Anodyne COc1ccc(/C=C/C(=O)OC[C@@H]2O[C@H](OC/C=C3/C[C@@H](C=C(C)C)OC3=O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC ZINC000238787043 KD Annotated Anodyne C=CC[C@]1(O)C(=O)[C@@H]2C3=C(C[C@@H](O)C(C)(C)O3)[C@H]1[C@H]1[C@](O)(CC=C)C(=O)C=C3OC(C)(C)[C@H](O)C[C@]321 ZINC000238787115 KD Annotated Mild COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CC(=O)O[C@H]4O)C[C@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@]12C ZINC000238787200 KD Annotated Mild COc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)c(C)c3O2)cc1 ZINC000238787332 KD Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@H]2CSSCC/C=C\[C@H](CC(=O)N[C@@H](CCSC)C(=O)N2)OC(=O)C[C@H]1O ZINC000238787733 KD Annotated Reactive COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](S/C(C[C@H](O)c3ccccc3)=N\O)[C@H](O)[C@@H](O)[C@@H]2O)cc1O ZINC000238787772 KD Annotated Mild COC(=O)C[C@H]1c2cc(O)c(O)cc2Oc2cc(O)c3c(c21)O[C@H](c1ccc(O)c(O)c1)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3 ZINC000238787955 KD Annotated Clean COC(=O)C[C@](C)(CC[C@@]1(O)C[C@]23OC(=O)C[C@H]2O[C@@](C)(CO)[C@@H]3CCC1=O)C(=O)[C@H](C)/C=C1/C=C(C)C(=O)O1 ZINC000238788142 KD Annotated Anodyne CC(=O)O[C@@]12C[C@@H](C(C)(C)O)C[C@@H](OC(=O)c3ccccc3)[C@@]1(CO)[C@H](O)[C@H](O)C[C@@]2(C)OC(C)=O ZINC000238788591 KD Annotated Anodyne COc1cc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1O ZINC000238788700 KD Annotated Anodyne COc1ccc(/C=C/C(=O)OC[C@@H]2O[C@H](OC/C=C3/C[C@H](C=C(C)C)OC3=O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC ZINC000238788737 KD Annotated Anodyne C[C@@H](O)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O ZINC000238789262 KD Annotated Anodyne CC(C)[C@H](NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@H]2Oc3ccc(cc3)/C=C/NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]21 ZINC000238789424 KD Annotated Anodyne CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@H](C[C@H]4OC(=O)C=C4[C@@]3(C)O)[C@@]12C ZINC000238789666 KD Annotated Anodyne C[C@H]1CC[C@@H](O)[C@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(C(=O)c2cnc(N3CCN(C)CC3)c(Cl)n2)C[C@H]1C(=O)NC(C)(C)C ZINC000024447263 KD Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC)[C@@H](OC(C)=O)[C@H]24 ZINC000002944341 KD Annotated Anodyne in-vitro biogenic C=C(CC[C@@H](C)[C@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)COC)[C@H](O[C@@H]3O[C@@H]([C@@H](O)COC)[C@H](O)[C@H]3O)[C@H]2O)CC2=C3[C@@H](O)[C@@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000253632497 KD Annotated Mild C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](C[C@H](O)[C@]4(C)[C@@H]3CC[C@@H]3[C@@H]([C@](C)(O)[C@@H](O)/C=C/C(C)(C)O)CC[C@]34C)C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000253632525 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](C[C@H](O)[C@]4(C)[C@@H]3CC[C@@H]3[C@@H]([C@](C)(O)[C@H](O)/C=C/C(C)(C)O)CC[C@]34C)C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000253632526 KD Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](COC(=O)C[C@]3(CC(=O)OCc4ccccc4)OCOC3=O)O2)c(O)nc1=O ZINC000253632737 KD Annotated Anodyne CC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@](C)(C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)OC1=O ZINC000253633299 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000253633329 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000253633332 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000253633334 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000253633337 KD 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](NC2CCOCC2)[C@@H](O)[C@H](C)O1 ZINC000253633546 KD 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](NC2CCOCC2)[C@H](O)[C@H](C)O1 ZINC000253633549 KD 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](NC2CCOCC2)[C@H](O)[C@@H](C)O1 ZINC000253633550 KD Annotated Clean CO[C@@]12OC(=O)C(C)=C1C1=C3[C@](O)(C[C@H]4[C@@]5(C)[C@@H]6C[C@@H]6[C@@]6(O)COC(=O)C(C)=CCOC(=O)CCC(=O)OCC7=C(C[C@@H]65)[C@@]14OC7=O)[C@H]1C[C@H]1[C@]3(C)[C@H]2O ZINC000253633741 KD Annotated Anodyne COC[C@H](O)[C@@H]1O[C@@H](O[C@H]2[C@H]([C@@H](O)COC)O[C@@H](O[C@@H]3CC4=C5[C@@H](O)[C@@H](O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@H](C)CCCC(C)C)[C@@H]2O)[C@H](O)[C@H]1O ZINC000253633806 KD 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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35C[C@H](O)[C@]12C ZINC000253633913 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000253634162 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000253634165 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000253634167 KD 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(=O)[C@H](N)CC(C)C)[C@@H](O)[C@@H](C)O1 ZINC000253634559 KD 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(=O)[C@H](N)CC(C)C)[C@H](O)[C@@H](C)O1 ZINC000253634560 KD 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(=O)[C@H](N)CC(C)C)[C@H](O)[C@H](C)O1 ZINC000253634561 KD 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(=O)[C@H](N)CC(C)C)[C@@H](O)[C@H](C)O1 ZINC000253634562 KD 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(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253634748 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253635130 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253635137 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253635144 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253635455 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253635460 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253635464 KD 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)=O)[C@@H](O)[C@H](C)O1 ZINC000253635824 KD 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)=O)[C@H](O)[C@@H](C)O1 ZINC000253635828 KD 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)=O)[C@H](O)[C@H](C)O1 ZINC000253635831 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CCSC)NC(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000253636105 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CCSC)NC(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253636109 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CCSC)NC(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253636112 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CCSC)NC(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253636116 KD Annotated Clean COc1cc(COC(=O)NCC(=O)[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)cc(OC)c1OC(=O)CCOCCOCCO ZINC000253636355 KD Annotated Clean COc1cc(COC(=O)NCC(=O)[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)cc(OC)c1OC(=O)CCOCCOCCO ZINC000253636360 KD Annotated Clean COc1cc(COC(=O)NCC(=O)[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)cc(OC)c1OC(=O)CCOCCOCCO ZINC000253636364 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](NC(C)=O)C(C)C)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253636483 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](NC(C)=O)C(C)C)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253636487 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](NC(C)=O)C(C)C)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000253636490 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](NC(C)=O)C(C)C)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253636493 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@@H]1CCCN1C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000253636591 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@@H]1CCCN1C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253636592 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@@H]1CCCN1C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253636593 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@@H]1CCCN1C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253636594 KD Annotated Clean CC[C@H](C)[C@H](N)C(=O)N[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O ZINC000253636616 KD Annotated Clean CC[C@H](C)[C@H](N)C(=O)N[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000253636617 KD Annotated Clean CC[C@H](C)[C@H](N)C(=O)N[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O ZINC000253636618 KD 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]2[C@H](O[C@@H]3COC[C@@H](C#N)N32)[C@@H](C)O1 ZINC000253636791 KD 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]2[C@H](O[C@@H]3COC[C@H](C#N)N32)[C@@H](C)O1 ZINC000253636798 KD 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]2[C@H](O[C@@H]3COC[C@H](C#N)N32)[C@H](C)O1 ZINC000253636801 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253636923 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253636926 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253636928 KD Annotated Clean CN[C@@H]1[C@H](O)[C@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@H](O[C@@H]3O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]3OC)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000253637207 KD Annotated Clean CN[C@@H]1[C@H](O)[C@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@H](O[C@@H]3O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]3OC)C[C@@](C)(O)C5)[C@@](C)(O2)[C@H]1O ZINC000253637211 KD Annotated Clean CN[C@@H]1[C@H](O)[C@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@H](O[C@@H]3O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]3OC)C[C@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000253637214 KD Annotated Clean CN[C@@H]1[C@H](O)[C@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@H](O[C@@H]3O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]3OC)C[C@](C)(O)C5)[C@@](C)(O2)[C@H]1O ZINC000253637217 KD Annotated Clean CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000253637305 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)C(C)C)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000253637309 KD Annotated Anodyne CS[C@@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@H]1O ZINC000253637500 KD Annotated Clean CS[C@@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000253637501 KD Annotated Clean CS[C@@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@@H]1O ZINC000253637502 KD Annotated Clean CS[C@@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@H]1O ZINC000253637503 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@H](C)O1 ZINC000253637527 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@H](O)[C@H](C)O1 ZINC000253637531 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@H](O)[C@@H](C)O1 ZINC000253637535 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000253637537 KD Annotated Clean CCCCC[C@H](O)[C@@H]1C(=O)O[C@H](C)[C@H](O)C=CC=CC=CC=CC=C(C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H]1O ZINC000253637614 KD Annotated Anodyne CCCCC[C@H](O)[C@@H]1C(=O)O[C@H](C)[C@H](O)C=CC=CC=CC=CC=C(C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O ZINC000253637619 KD Annotated Anodyne CCCCC[C@H](O)[C@@H]1C(=O)O[C@H](C)[C@H](O)C=CC=CC=CC=CC=C(C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@@H]1O ZINC000253637622 KD Annotated Anodyne CCCCC[C@H](O)[C@@H]1C(=O)O[C@H](C)[C@H](O)C=CC=CC=CC=CC=C(C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H]1O ZINC000253637625 KD Annotated Anodyne COC(=O)[C@H](OC(C)=O)C(C)(C)CCN[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 ZINC000253637994 KD Annotated Clean COC(=O)[C@H](OC(C)=O)C(C)(C)CCN[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 ZINC000253637995 KD Annotated Clean COC(=O)[C@H](OC(C)=O)C(C)(C)CCN[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 ZINC000253637996 KD Annotated Clean COC(=O)[C@H](OC(C)=O)C(C)(C)CCN[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 ZINC000253637997 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)NCCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000253638839 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)NCCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000253638844 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)NCCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000253638848 KD Annotated Clean O=C(O)C[C@H](C(=O)O)N1CSC(=S)N(CCCCCCN2CN([C@H](CC(=O)O)C(=O)O)CSC2=S)C1 ZINC000253638976 KD Annotated Anodyne NC(=O)CC[C@H](C(=O)O)N1CSC(=S)N(CCCCCCN2CN([C@H](CCC(N)=O)C(=O)O)CSC2=S)C1 ZINC000253639705 KD 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)CC(N)=O)c1=O ZINC000253639814 KD 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)CC(N)=O)c1=O ZINC000253639815 KD Annotated Reactive 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@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000253640058 KD Annotated Anodyne CCN[C@@H]1CO[C@H](O[C@@H]2[C@H](OC)O[C@H](C)[C@H](NO[C@@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(Cl)c(O[C@@H]5O[C@H](C)[C@H](O)[C@H](OC)[C@@H]5O)c(OC)c4OC)[C@H](C)O3)[C@H]2O)C[C@@H]1OC ZINC000253640262 KD Annotated Anodyne CCN[C@@H]1CO[C@H](O[C@@H]2[C@H](OC)O[C@H](C)[C@H](NO[C@@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(Cl)c(O[C@@H]5O[C@H](C)[C@H](O)[C@H](OC)[C@@H]5O)c(OC)c4OC)[C@H](C)O3)[C@H]2O)C[C@H]1OC ZINC000253640269 KD Annotated Anodyne CCN[C@@H]1CO[C@H](O[C@H]2[C@@H](O)[C@@H](NO[C@@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(Cl)c(O[C@@H]5O[C@H](C)[C@H](O)[C@H](OC)[C@@H]5O)c(OC)c4OC)[C@H](C)O3)[C@@H](C)O[C@H]2OC)C[C@H]1OC ZINC000253640275 KD Annotated Anodyne CCN[C@@H]1CO[C@H](O[C@H]2[C@@H](O)[C@@H](NO[C@@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(Cl)c(O[C@@H]5O[C@H](C)[C@H](O)[C@H](OC)[C@@H]5O)c(OC)c4OC)[C@H](C)O3)[C@@H](C)O[C@H]2OC)C[C@@H]1OC ZINC000253640280 KD Annotated Anodyne C[C@H](CC[C@@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=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 ZINC000253656003 KD Annotated Anodyne C[C@H](CC[C@@H](OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[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 ZINC000253656025 KD Annotated Anodyne C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)c(CCC(=O)O)c2C)NC1=O ZINC000253658865 KD 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)CC(=O)O)c1=O ZINC000253664415 KD 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)CC(=O)O)c1=O ZINC000253664423 KD Annotated Reactive C[C@@H]1O[C@H](Oc2c3c(c4cccnc4c2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2F)C(=O)c2ccccc2C3=O)[C@H](F)[C@H](O)[C@@H]1O ZINC000253664501 KD Annotated Clean C[C@@H]1O[C@H](Oc2c3c(c4cccnc4c2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2F)C(=O)c2ccccc2C3=O)[C@H](F)[C@@H](O)[C@@H]1O ZINC000253664507 KD Annotated Clean C[C@@H]1O[C@H](Oc2c3c(c4cccnc4c2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2F)C(=O)c2ccccc2C3=O)[C@H](F)[C@H](O)[C@H]1O ZINC000253664510 KD Annotated Clean C[C@@H]1O[C@H](Oc2c3c(c4cccnc4c2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2F)C(=O)c2ccccc2C3=O)[C@H](F)[C@@H](O)[C@H]1O ZINC000253664513 KD Annotated Clean CCOC(=O)CN(CC#N)[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000253664552 KD Annotated Mild CCOC(=O)CN(CC#N)[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O ZINC000253664556 KD Annotated Mild CCOC(=O)CN(CC#N)[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O ZINC000253664559 KD Annotated Mild C[C@@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1 ZINC000253664730 KD Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(I)c4)C3=O)N1C[C@H]1N[C@H]12 ZINC000253664742 KD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(I)c4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253664749 KD Annotated Mild CC1=CC(=O)OC[C@]2(O)[C@H]3C[C@@H]3[C@]3(C)[C@@H]4C[C@@]5(O)C6=C(C7=C(C)C(=O)O[C@]7(O)C(=O)[C@@]6(C)[C@@H]6C[C@@H]65)[C@@]45OC(=O)C(=C5C[C@@H]23)COC(=O)CCC(=O)OC1 ZINC000253665576 KD Annotated Anodyne C[C@@H]1CCCC=CC=C[C@H](O)C[C@@H](O)CC=CC=C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC=CC=CC(=O)O1 ZINC000253665849 KD Annotated Anodyne CC[C@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O[C@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C3 ZINC000253666956 KD Annotated Anodyne CC[C@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O[C@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@H](C)O)C3 ZINC000253666964 KD Annotated Anodyne CC[C@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O[C@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H]([C@H](OC)C(=O)[C@H](O)[C@H](C)O)C3 ZINC000253666969 KD Annotated Anodyne COc1cc(O)c2c(c1)C(=O)[C@@]13C(=C(O)[C@H]4[C@@H](O)[C@H]1[C@H]1[C@H](O)[C@H]3C(O)=C3C(=O)c5c(O)cc(OC)cc5C(=O)[C@]341)C2=O ZINC000253667174 KD Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C ZINC000253668184 KD Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C ZINC000253668196 KD Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C ZINC000253668203 KD Annotated Anodyne C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C ZINC000253668211 KD Annotated Anodyne C=C1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[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](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)[C@H]1O ZINC000253669558 KD Annotated Mild C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H](C(=C)C)CC[C@]4(C(=O)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]32C)[C@@]1(C)CCC(=O)O ZINC000253669705 KD Annotated Mild COc1cc(C(=O)OC[C@H]2O[C@@H](O[C@@H]3C[C@H](O)C[C@@H]4CC[C@H]5[C@@H]6C[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]([C@H](C)[C@@H](O)CC=C(C)C)[C@@]6(C)CC[C@@H]5[C@]43C)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC ZINC000253670367 KD Annotated Anodyne COC(C)(C)/C=C/[C@@H](O)[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 ZINC000253670862 KD Annotated Anodyne COC(C)(C)/C=C/[C@H](O)[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 ZINC000253670877 KD Annotated Anodyne COC(=O)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)[C@@H]6CC=C(C)C(=O)O6)CC[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253671289 KD Annotated Anodyne CC(=O)[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2C1(C)C)C(=O)c1ccccc1C3=O ZINC000253672957 KD Annotated Clean CC(=O)[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N)[C@H](O)[C@@H](C)O2)c2c(O)c3c(c(O)c2C1(C)C)C(=O)c1ccccc1C3=O ZINC000253672963 KD Annotated Clean N[C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n([C@@H](CSc4ccc(Br)cc4)C(=O)O)c(=O)n32)CC1 ZINC000253673118 KD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@H]2C=CCn3c(=O)n([C@@H](CSc4ccc(Br)cc4)C(=O)O)c(=O)n32)CC1 ZINC000253673122 KD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n([C@H](CSc4ccc(Br)cc4)C(=O)O)c(=O)n32)CC1 ZINC000253673125 KD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@H]2C=CCn3c(=O)n([C@H](CSc4ccc(Br)cc4)C(=O)O)c(=O)n32)CC1 ZINC000253673129 KD Annotated Anodyne C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[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(=O)C[C@]12C ZINC000253674001 KD Annotated Anodyne C[C@H](ON=C1[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@H](O)[C@@H]2O[C@H]12)c1cn([C@@H](CO)Cc2ccccc2)nn1 ZINC000253676280 KD Annotated Mild C[C@H](ON=C1[C@@H]2O[C@H]2[C@@H](O)[C@@H]2[C@H]1CCn1c(=O)n(-c3ccccc3)c(=O)n12)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000253676288 KD Annotated Mild C[C@H](ON=C1[C@@H]2O[C@H]2[C@@H](O)[C@@H]2[C@H]1CCn1c(=O)n(-c3ccccc3)c(=O)n12)c1cn([C@@H](CO)Cc2ccccc2)nn1 ZINC000253676294 KD Annotated Mild C[C@H](ON=C1[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@H](O)[C@@H]2O[C@H]12)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000253676300 KD Annotated Mild CN(C)[C@@H]1[C@H](O)[C@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@H](N=[N+]=[N-])C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000253680396 KD Annotated Clean CN(C)[C@@H]1[C@H](O)[C@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@H](N=[N+]=[N-])C[C@](C)(O)C5)[C@@](C)(O2)[C@H]1O ZINC000253680400 KD Annotated Clean CN(C)[C@@H]1[C@H](O)[C@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@H](N=[N+]=[N-])C[C@@](C)(O)C5)[C@@](C)(O2)[C@H]1O ZINC000253680405 KD Annotated Clean CN(C)[C@@H]1[C@H](O)[C@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@H](N=[N+]=[N-])C[C@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000253680411 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@H](O)[C@H](C)O1 ZINC000253682179 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@H](C)O1 ZINC000253682191 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000253682200 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@H](O)[C@@H](C)O1 ZINC000253682207 KD 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](N2CCOC[C@@H]2C#N)[C@H](O)[C@@H](C)O1 ZINC000253682369 KD 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000253682374 KD 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](N2CCOC[C@@H]2C#N)[C@H](O)[C@H](C)O1 ZINC000253682377 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)OCCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000253685642 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)OCCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000253685646 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)OCCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000253685650 KD Annotated Clean C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)c(CCC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)c4C)c(C=C)c3C ZINC000253685724 KD Annotated Bother C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)c(CCC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)c4C)c(C=C)c3C ZINC000253685729 KD Annotated Bother C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O)c(CCC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)c4C)c(C=C)c3C ZINC000253685735 KD Annotated Bother C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)c(CCC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)c4C)c(C=C)c3C ZINC000253685742 KD Annotated Bother Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(OCCC#N)OC[C@@H]3C=C[C@H](n4cc(C)c(=O)nc4O)O3)O2)c(=O)nc1O ZINC000253685947 KD Annotated Mild Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(OCCC#N)OC[C@H]3C=C[C@H](n4cc(C)c(=O)nc4O)O3)O2)c(=O)nc1O ZINC000253685955 KD Annotated Mild Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(OCCC#N)OC[C@@H]3C=C[C@@H](n4cc(C)c(=O)nc4O)O3)O2)c(=O)nc1O ZINC000253685962 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H](C)O1 ZINC000253688536 KD Annotated Unstable COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)c2ccc(S(=O)(=O)F)cc2)[C@H](O)[C@@H](C)O1 ZINC000253688541 KD Annotated Unstable COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)c2ccc(S(=O)(=O)F)cc2)[C@H](O)[C@H](C)O1 ZINC000253688548 KD Annotated Unstable CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C=C(O/C(=N/C4CCCCC4)NC4CCCCC4)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000253690297 KD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C=C(O/C(=N/C4CCCCC4)NC4CCCCC4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000253690298 KD Annotated Mild COC(=O)[C@@H](CSC1CCCCC1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000253690326 KD Annotated Anodyne COC(=O)[C@H](CSC1CCCCC1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000253690329 KD Annotated Anodyne COC(=O)[C@@H](CSC1CCCCC1)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000253690332 KD Annotated Anodyne COC(=O)[C@H](CSC1CCCCC1)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000253690335 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1cccc(N2C(=O)C=CC2=O)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000253690342 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1cccc(N2C(=O)C=CC2=O)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000253690346 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1cccc(N2C(=O)C=CC2=O)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000253690351 KD Annotated Reactive CC(=O)OC[C@H]1O[C@@H](COC[C@@H]2[C@H](COC(C)=O)O[C@H](N(CC(C)C)C(=O)N(CCCl)N=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253690812 KD Annotated Reactive CC(=O)OC[C@H]1O[C@@H](COC[C@@H]2[C@H](COC(C)=O)O[C@H](N(CC(C)C)C(=O)N(CCCl)N=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253690824 KD Annotated Reactive CC(=O)OC[C@H]1O[C@@H](COC[C@@H]2[C@H](COC(C)=O)O[C@H](N(CC(C)C)C(=O)N(CCCl)N=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253690831 KD Annotated Reactive CC(=O)OC[C@H]1O[C@@H](COC[C@@H]2[C@H](COC(C)=O)O[C@H](N(CC(C)C)C(=O)N(CCCl)N=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253690833 KD Annotated Reactive CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000253692105 KD Annotated Clean CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000253692117 KD Annotated Clean CCC(=O)SCC(=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 ZINC000253693024 KD Annotated Clean CCC(=O)SCC(=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 ZINC000253693029 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253693068 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253693072 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253693075 KD Annotated Clean COc1c2c(cc3c1[C@H](OC)C[C@](C)(O)C3)C(=O)c1c3c(cc(O)c1C2=O)[C@@]1(C)O[C@@H](O3)[C@H](O)[C@@H](N(C)C)[C@H]1O ZINC000253693138 KD Annotated Clean COc1c2c(cc3c1[C@H](OC)C[C@](C)(O)C3)C(=O)c1c3c(cc(O)c1C2=O)[C@@]1(C)O[C@@H](O3)[C@H](O)[C@H](N(C)C)[C@@H]1O ZINC000253693145 KD Annotated Clean COc1c2c(cc3c1[C@H](OC)C[C@](C)(O)C3)C(=O)c1c3c(cc(O)c1C2=O)[C@@]1(C)O[C@@H](O3)[C@H](O)[C@H](N(C)C)[C@H]1O ZINC000253693150 KD Annotated Clean COc1c2c(cc3c1[C@H](OC)C[C@](C)(O)C3)C(=O)c1c3c(cc(O)c1C2=O)[C@@]1(C)O[C@@H](O3)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000253693156 KD Annotated Clean COC(=O)[C@@H](CSc1ccc(Cl)cc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000253693332 KD Annotated Anodyne COC(=O)[C@H](CSc1ccc(Cl)cc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000253693339 KD Annotated Anodyne COC(=O)[C@@H](CSc1ccc(Cl)cc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000253693344 KD Annotated Anodyne COC(=O)[C@H](CSc1ccc(Cl)cc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000253693352 KD Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)[C@H](N)CC(C)C)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000253694966 KD Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)[C@H](N)CC(C)C)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000253694980 KD Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)[C@H](N)CC(C)C)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000253694987 KD Annotated Clean CCOC(=O)CN[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O ZINC000253696797 KD Annotated Clean CCOC(=O)CN[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O ZINC000253696807 KD Annotated Clean CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@H]1C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C ZINC000253697040 KD Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@H]1C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C ZINC000253697060 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253697285 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253697296 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253698656 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253698660 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253698666 KD Annotated Mild COC[C@H](C#N)N[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000253699160 KD Annotated Mild COC[C@H](C#N)N[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000253699168 KD Annotated Mild COC[C@H](C#N)N[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O ZINC000253699175 KD Annotated Mild COC[C@H](C#N)N[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O ZINC000253699184 KD 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](NCC#N)[C@H](O)[C@@H](C)O1 ZINC000253699228 KD 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](NCC#N)[C@@H](O)[C@H](C)O1 ZINC000253699233 KD 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](NCC#N)[C@H](O)[C@H](C)O1 ZINC000253699239 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253700563 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253700579 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253700589 KD Annotated Clean N[C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n([C@@H](CSc4ccc(Cl)cc4)C(=O)O)c(=O)n32)CC1 ZINC000253701975 KD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@H]2C=CCn3c(=O)n([C@@H](CSc4ccc(Cl)cc4)C(=O)O)c(=O)n32)CC1 ZINC000253701979 KD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n([C@H](CSc4ccc(Cl)cc4)C(=O)O)c(=O)n32)CC1 ZINC000253701983 KD Annotated Anodyne N[C@H]1CC[C@H](CNC(=O)[C@H]2C=CCn3c(=O)n([C@H](CSc4ccc(Cl)cc4)C(=O)O)c(=O)n32)CC1 ZINC000253701988 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(CN2C(=O)C=CC2=O)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000253712502 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(CN2C(=O)C=CC2=O)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000253712513 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(CN2C(=O)C=CC2=O)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000253712521 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)c2cccc(N3C(=O)C=CC3=O)c2)[C@@H](O)[C@H](C)O1 ZINC000253714000 KD 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(=O)c2cccc(N3C(=O)C=CC3=O)c2)[C@H](O)[C@H](C)O1 ZINC000253714010 KD 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(=O)c2cccc(N3C(=O)C=CC3=O)c2)[C@H](O)[C@@H](C)O1 ZINC000253714018 KD Annotated Clean CN(C)[C@@H]1[C@H](O)[C@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@H](OCCBr)C[C@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000253733431 KD Annotated Reactive CN(C)[C@@H]1[C@H](O)[C@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@H](OCCBr)C[C@](C)(O)C5)[C@@](C)(O2)[C@H]1O ZINC000253733452 KD Annotated Reactive CN(C)[C@@H]1[C@H](O)[C@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@H](OCCBr)C[C@@](C)(O)C5)[C@@](C)(O2)[C@H]1O ZINC000253733466 KD Annotated Reactive CN(C)[C@@H]1[C@H](O)[C@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@H](OCCBr)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000253733481 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)[C@H](N)CCCNC(=O)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000253749494 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)[C@H](N)CCCNC(=O)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)[C@H](O)[C@H](C)O1 ZINC000253749508 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)[C@H](N)CCCNC(=O)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)[C@H](O)[C@@H](C)O1 ZINC000253749517 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)[C@H](N)CCCNC(=O)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)[C@@H](O)[C@H](C)O1 ZINC000253749526 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)NCC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000253751891 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)NCC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000253751904 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)NCC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000253751913 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NCCCCCOC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000253752119 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NCCCCCOC(C)=O)[C@H](O)[C@@H](C)O1 ZINC000253752130 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NCCCCCOC(C)=O)[C@H](O)[C@H](C)O1 ZINC000253752140 KD Annotated Clean C[C@@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@@H]1N=C(c2cccc(O)c2O)O[C@H]1C ZINC000253753995 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000253754072 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000253754087 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000253754104 KD Annotated Clean O=C(N[C@@H](C(=O)N[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1ccc(O)nc1=O)c1ccccc1)OCC1c2ccccc2-c2ccccc21 ZINC000253754209 KD Annotated Anodyne O=C(N[C@@H](C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(O)nc1=O)c1ccccc1)OCC1c2ccccc2-c2ccccc21 ZINC000253754222 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)[C@@]2(C)C[C@](C)(C(=O)O)C[C@](C)(C(=O)O)C2)[C@H](O)[C@H](C)O1 ZINC000253756408 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)[C@@]2(C)C[C@](C)(C(=O)O)C[C@](C)(C(=O)O)C2)[C@H](O)[C@@H](C)O1 ZINC000253756417 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)[C@@]2(C)C[C@](C)(C(=O)O)C[C@](C)(C(=O)O)C2)[C@@H](O)[C@H](C)O1 ZINC000253756428 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)[C@@]2(C)C[C@](C)(C(=O)O)C[C@](C)(C(=O)O)C2)[C@@H](O)[C@@H](C)O1 ZINC000253756438 KD Annotated Clean CO[C@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)C(=N)C3=O)N1C[C@H]1[C@H]2N1C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000253756548 KD Annotated Mild CO[C@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)C(=N)C3=O)N1C[C@@H]1[C@H]2N1C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000253756559 KD Annotated Mild CO[C@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)C(=N)C3=O)N1C[C@@H]1[C@@H]2N1C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000253756568 KD Annotated Mild CO[C@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)C(=N)C3=O)N1C[C@H]1[C@@H]2N1C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000253756571 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)C(C)(C)NC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000253756748 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)C(C)(C)NC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000253756760 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)C(C)(C)NC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000253756772 KD Annotated Clean CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000253782982 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000253782996 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000253783012 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000253783027 KD Annotated Anodyne Cn1cncc1CN1C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2nccn2C)C[C@H]2CC(C#N)=CC=C21 ZINC000253798607 KD Annotated Reactive Cn1cncc1CN1C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2nccn2C)C[C@H]2CC(C#N)=CC=C21 ZINC000253798619 KD 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[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 ZINC000253803515 KD Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000253803601 KD Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@H]12 ZINC000253803609 KD Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@H]12 ZINC000253803614 KD Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000253803622 KD Annotated Anodyne COc1cc(C(=O)OC[C@H]2O[C@@H](O[C@@H]3C[C@H](O)C[C@@H]4CC[C@H]5[C@@H]6C[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]([C@H](C)[C@@H](O)CCC(C)C)[C@@]6(C)CC[C@@H]5[C@]43C)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC ZINC000253837673 KD Annotated Anodyne C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12OC[C@H](C)C[C@@H]2O ZINC000253838850 KD Annotated Anodyne 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)C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@]4(C)[C@H]3CC[C@@]21C ZINC000253839113 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC[C@]57OC[C@@]8(CCC(C)(C)C[C@H]85)[C@H](O)C[C@]76C)C4(C)C)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000253839137 KD Annotated Anodyne in-vitro COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccccc1OC(=O)NCCOCCOCCO)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000253853952 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccccc1OC(=O)NCCOCCOCCO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000253853955 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccccc1OC(=O)NCCOCCOCCO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000253853957 KD Annotated Clean COC(=O)C[C@@H]1C(=O)CC[C@H](C)C(=O)O[C@H]2[C@@H](OC(C)=O)[C@]3(COC1=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)[C@H](C)[C@@H](C)c4ncccc4C(=O)OC[C@]4(C)O[C@@]3([C@H](OC(C)=O)[C@@H]24)[C@@]1(C)O ZINC000253862591 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)CC[C@H](C)C(=O)O[C@H]2[C@@H](OC(C)=O)[C@]3(COC1=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)[C@@H](C)[C@@H](C)c4ncccc4C(=O)OC[C@]4(C)O[C@@]3([C@H](OC(C)=O)[C@@H]24)[C@@]1(C)O ZINC000253862595 KD Annotated Anodyne in-vitro COC(=O)C[C@@H]1C(=O)CC[C@H](C)C(=O)O[C@H]2[C@@H](OC(C)=O)[C@]3(COC1=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)[C@H](C)[C@H](C)c4ncccc4C(=O)OC[C@]4(C)O[C@@]3([C@H](OC(C)=O)[C@@H]24)[C@@]1(C)O ZINC000253862599 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)CC[C@H](C)C(=O)O[C@H]2[C@@H](OC(C)=O)[C@]3(COC1=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)[C@@H](C)[C@H](C)c4ncccc4C(=O)OC[C@]4(C)O[C@@]3([C@H](OC(C)=O)[C@@H]24)[C@@]1(C)O ZINC000253862604 KD 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(=O)CC[C@H](C)C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000253863494 KD 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(=O)CC[C@H](C)C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC ZINC000253863501 KD 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(=O)CC[C@H](C)C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC ZINC000253863509 KD 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(=O)CC[C@H](C)C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC ZINC000253863516 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000253863832 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000253863834 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(OC(=O)CCOCCOCCO)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000253863837 KD Annotated Clean CC(C)=CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000253868669 KD Annotated Anodyne CCCCCN[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 ZINC000253883823 KD Annotated Clean CCCCCN[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 ZINC000253883826 KD Annotated Clean CCCCCN[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 ZINC000253883829 KD Annotated Clean CO[C@H]1[C@H](O)[C@@H](OC)[C@H](O[C@@H]2[C@@H](O)[C@H]([C@@H](C)OS(=O)(=O)O)O[C@H]2O[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@]4(O)[C@H](O)[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)O[C@@H]1C ZINC000253896529 KD Annotated Anodyne CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](OC)[C@H]1O ZINC000253896625 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@H](OCCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000253896684 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@H](OCCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253896689 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@H](OCCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O ZINC000253896693 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@H](OCCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O ZINC000253896696 KD Annotated Anodyne CCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1C[C@@H](O)CCNC(=O)C=C[C@H](C)NC1=O)[C@@H](C)O ZINC000253907870 KD Annotated Anodyne in-vitro CCN1C(=O)[C@@H]2CC[C@@H]3C(=NO[C@H](C)c4cn([C@H](CO)Cc5ccccc5)nn4)C[C@H](O)[C@H](O)[C@@H]3[C@H]2C1=O ZINC000253915927 KD Annotated Mild CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)C(=NO[C@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)C[C@H](O)[C@@H]3O ZINC000253915930 KD Annotated Mild CCN1C(=O)[C@@H]2CC[C@@H]3C(=NO[C@H](C)c4cn([C@H](CO)Cc5ccccc5)nn4)C[C@H](O)[C@H](O)[C@H]3[C@H]2C1=O ZINC000253915932 KD Annotated Mild CCN1C(=O)[C@@H]2[C@@H](CC[C@@H]3C(=NO[C@H](C)c4cn([C@H](CO)Cc5ccccc5)nn4)C[C@H](O)[C@H](O)[C@H]32)C1=O ZINC000253915934 KD Annotated Mild C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@@H]4C=CC5=C6CC(C)(C)CC[C@]6(CO)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000253916635 KD Annotated Anodyne COc1cnnc(NS(=O)(=O)c2ccc(NCNC(=O)C3=C(O)[C@H](N(C)C)[C@@H]4C[C@@H]5C(=C(O)[C@]4(O)C3=O)C(=O)c3c(O)cccc3[C@@]5(C)O)cc2)c1OC ZINC000253916971 KD Annotated Mild COc1cnnc(NS(=O)(=O)c2ccc(NCNC(=O)C3=C(O)[C@H](N(C)C)[C@@H]4C[C@@H]5C(=C(O)[C@]4(O)C3=O)C(=O)c3c(O)cccc3[C@]5(C)O)cc2)c1OC ZINC000253916979 KD Annotated Mild COc1cnnc(NS(=O)(=O)c2ccc(NCNC(=O)C3=C(O)[C@H](N(C)C)[C@@H]4C[C@@H]5C(=C(O)[C@@]4(O)C3=O)C(=O)c3c(O)cccc3[C@]5(C)O)cc2)c1OC ZINC000253916985 KD Annotated Mild CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](NC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OCc4ccccc4)[C@@H]12)C3(C)C ZINC000253917190 KD 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)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OCc4ccccc4)[C@@H]12)C3(C)C ZINC000253917197 KD 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)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OCc4ccccc4)[C@H]12)C3(C)C ZINC000253917203 KD Annotated Anodyne Cc1cc(NS(=O)(=O)c2ccc(NCNC(=O)C3=C(O)[C@H](N(C)C)[C@@H]4C[C@@H]5C(=C(O)[C@]4(O)C3=O)C(=O)c3c(O)cccc3[C@]5(C)O)cc2)no1 ZINC000253917735 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CC(C)C)NC(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253951394 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CC(C)C)NC(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000253951396 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CC(C)C)NC(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253951398 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CC(C)C)NC(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253951400 KD Annotated Clean CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@]4(C)[C@H]3CC[C@@]21C ZINC000253952115 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@@H]4C=C[C@@]56OC[C@@]7(CC[C@@H](C)[C@H](C)[C@H]75)[C@H](O)C[C@@]6(C)[C@@]4(C)CC[C@H]3C2(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@@H](O)[C@H]1O ZINC000253961456 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@@H]4C=C[C@@]56OC[C@@]7(CC[C@@H](C)[C@H](C)[C@H]75)[C@H](O)C[C@@]6(C)[C@@]4(C)CC[C@H]3C2(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@@H](O)[C@H]1O ZINC000253961462 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@@H]4C=C[C@@]56OC[C@@]7(CC[C@@H](C)[C@H](C)[C@H]75)[C@H](O)C[C@@]6(C)[C@@]4(C)CC[C@H]3C2(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@@H](O)[C@H]1O ZINC000253961470 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@@H]4C=C[C@@]56OC[C@@]7(CC[C@@H](C)[C@H](C)[C@H]75)[C@H](O)C[C@@]6(C)[C@@]4(C)CC[C@H]3C2(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@@H](O)[C@H]1O ZINC000253961476 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000253975400 KD Annotated Clean CC[C@H](C)N(C(=O)COC(=O)[C@H]1C(C(=O)OC)=C(C)N=C(C)/C1=C(/O)OC)[C@H]1CCS(=O)(=O)C1 ZINC000253981650 KD Annotated Anodyne C=C1[C@H]2CC[C@@H]3[C@@]4(C)C[C@@H](O[C@H]5O[C@@H](CO)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O ZINC000253986397 KD Annotated Mild C=C1[C@H]2CC[C@H]3[C@@]4(C)C[C@@H](O[C@H]5O[C@@H](CO)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O ZINC000253986402 KD Annotated Mild C=C1[C@H]2CC[C@H]3[C@@]4(C)C[C@@H](O[C@H]5O[C@@H](CO)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O ZINC000253986407 KD Annotated Mild C=C1[C@H]2CC[C@@H]3[C@@]4(C)C[C@@H](O[C@H]5O[C@@H](CO)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O ZINC000253986410 KD Annotated Mild C[C@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@H](n3ccc(O)nc3=O)O[C@@H]12 ZINC000253987021 KD Annotated Anodyne C[C@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@H](n3ccc(O)nc3=O)O[C@H]12 ZINC000253987024 KD Annotated Anodyne C[C@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(O)nc3=O)O[C@H]12 ZINC000253987027 KD 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(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@@H]1C(=O)OC ZINC000253996374 KD 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(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000253996379 KD Annotated Clean CC(=O)OCC1=C[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@]3(C)O[C@@H]3C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C=C1 ZINC000254004817 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=CC(=O)OCC[C@H](C)[C@H](O)C(=O)OC[C@]2(C[C@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000254011967 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=CC(=O)OCC[C@H](C)[C@H](O)C(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@]31CO1 ZINC000254011969 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=CC(=O)OCC[C@H](C)[C@H](O)C(=O)OC[C@]2(C[C@H]1O)[C@@]4(C)[C@]31CO1 ZINC000254011971 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=CC(=O)OCC[C@H](C)[C@H](O)C(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000254011974 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@@H]4C=C[C@]56OC[C@@]7(CCC(C)(C)C[C@H]75)[C@@H](O)C[C@@]6(C)[C@]4(C)CC[C@H]3[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000254012034 KD Annotated Anodyne COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@@H]2C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]23)cc1 ZINC000254015322 KD Annotated Reactive COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@@H]2C(=O)N(C[C@H]4CCCO4)C(=O)[C@@H]23)cc1 ZINC000254015327 KD Annotated Reactive COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@@H]2C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]23)cc1 ZINC000254015332 KD Annotated Reactive COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@@H]2C(=O)N(C[C@H]4CCCO4)C(=O)[C@H]23)cc1 ZINC000254015338 KD Annotated Reactive COC(=O)[C@@]12OC[C@@]34[C@H](C[C@@H]5C(C)=C(O)C(=O)C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@@H]24 ZINC000254016338 KD Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@H](C[C@@H]5C(C)=C(O)C(=O)C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@@H](OC(=O)/C=C(\C)C(C)C)[C@H]24 ZINC000254016343 KD Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@H](C[C@@H]5C(C)=C(O)C(=O)C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@H]24 ZINC000254016348 KD Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@H](C[C@@H]5C(C)=C(O)C(=O)C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@H]24 ZINC000254016352 KD Annotated Mild CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@]4(C)O[C@@H]4[C@@H]2O[C@H]2C[C@H](OC(=O)C=CC=CC(=O)OCC[C@@H]1C)[C@@]3(C)[C@]21CO1 ZINC000254016399 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@]4(C)O[C@@H]4[C@@H]2O[C@H]2C[C@H](OC(=O)C=CC=CC(=O)OCC[C@H]1C)[C@@]3(C)[C@@]21CO1 ZINC000254016404 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@]4(C)O[C@@H]4[C@@H]2O[C@H]2C[C@H](OC(=O)C=CC=CC(=O)OCC[C@H]1C)[C@@]3(C)[C@]21CO1 ZINC000254016409 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@]4(C)O[C@@H]4[C@@H]2O[C@H]2C[C@H](OC(=O)C=CC=CC(=O)OCC[C@@H]1C)[C@@]3(C)[C@@]21CO1 ZINC000254016414 KD 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)C)[C@@H](O)[C@H](C)O1 ZINC000254016571 KD 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](N(C)C)[C@H](O)[C@H](C)O1 ZINC000254017491 KD 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](N(C)C)[C@@H](O)[C@@H](C)O1 ZINC000254017497 KD Annotated Clean C[C@H]1[C@H](C)CC[C@]23CO[C@@]4(C=C[C@H]5[C@@]6(C)CC[C@H](O[C@H]7O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]7O[C@@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O[C@@H]7OC[C@@H](O)[C@@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@H]13 ZINC000254025610 KD Annotated Anodyne C[C@H]1[C@H](C)CC[C@]23CO[C@@]4(C=C[C@H]5[C@@]6(C)CC[C@H](O[C@H]7O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]7O[C@@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@H]13 ZINC000254025617 KD Annotated Anodyne COc1ccc(C(=O)O[C@@H]2CC[C@@]3(C)[C@H]4CC[C@@H]5[C@@]3(C[C@@]3(O)[C@@H]6CN7C[C@H](C)CC[C@H]7[C@@](C)(O)[C@@]6(O)[C@H](O)C[C@@]53O)O[C@]24O)cc1OC ZINC000254044413 KD Annotated Anodyne COc1ccc(C(=O)O[C@@H]2CC[C@@]3(C)[C@H]4CC[C@@H]5[C@@]3(C[C@@]3(O)[C@@H]6CN7C[C@H](C)CC[C@@H]7[C@@](C)(O)[C@@]6(O)[C@H](O)C[C@@]53O)O[C@]24O)cc1OC ZINC000254044420 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000254045381 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000254045387 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000254045394 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000254045400 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000254046356 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@]2(C[C@H]1O)[C@@]4(C)[C@]31CO1 ZINC000254046361 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@]31CO1 ZINC000254046368 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@]2(C[C@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000254046374 KD Annotated Anodyne O=C1[C@@H]2[C@@H](CC[C@@H]3C(=NOC[C@H](O)COCc4ccco4)C[C@H](O)[C@H](O)[C@H]32)C(=O)N1Cc1ccccc1 ZINC000254046454 KD Annotated Mild O=C1[C@H]2[C@@H]3[C@H](CC[C@H]2C(=O)N1Cc1ccccc1)C(=NOC[C@H](O)COCc1ccco1)C[C@H](O)[C@@H]3O ZINC000254046461 KD Annotated Mild O=C1[C@@H]2CC[C@@H]3C(=NOC[C@H](O)COCc4ccco4)C[C@H](O)[C@H](O)[C@@H]3[C@H]2C(=O)N1Cc1ccccc1 ZINC000254046467 KD Annotated Mild O=C1[C@@H]2CC[C@@H]3C(=NOC[C@H](O)COCc4ccco4)C[C@H](O)[C@H](O)[C@H]3[C@H]2C(=O)N1Cc1ccccc1 ZINC000254046472 KD Annotated Mild CC(=O)O[C@H]1[C@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@H]2O)[C@H](OC(=O)[C@@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@H](OC(=O)/C=C/c4ccccc4)[C@H](C)CO2)[C@@]32CO2)O[C@H](C)[C@@H]1O ZINC000254047127 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]2O)[C@H](OC(=O)[C@@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@H](OC(=O)/C=C/c4ccccc4)[C@H](C)CO2)[C@@]32CO2)O[C@H](C)[C@@H]1O ZINC000254047141 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000254047425 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1 ZINC000254047440 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@@H](C)O1 ZINC000254047448 KD Annotated Clean Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2c(O)ccc(O[C@H]3C[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)O3)c2C1=O ZINC000254051243 KD Annotated Mild CC[C@H](C)[C@H](N)C(=O)N[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@H](C)[C@H]1O ZINC000254057978 KD Annotated Clean CC[C@H](C)[C@H](N)C(=O)N[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000254057981 KD Annotated Clean CC[C@H](C)[C@H](N)C(=O)N[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@@H](C)[C@H]1O ZINC000254057983 KD Annotated Clean C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)C[C@]1(CO1)[C@@H]1[C@@H](OC(=O)/C(=C/C)CO)C=C(C)[C@H]21 ZINC000254073926 KD Annotated Mild C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@H](OC(=O)/C(=C/C)CO)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@H]12 ZINC000254073929 KD Annotated Mild C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@@H](OC(=O)/C(=C/C)CO)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@H]12 ZINC000254073932 KD Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)C[C@]1(CO1)[C@@H]1[C@H](OC(=O)/C(=C/C)CO)C=C(C)[C@H]21 ZINC000254073934 KD 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+](C)(C)C)[C@H](O)[C@@H](C)O1 ZINC000254074556 KD 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]([N+](C)(C)C)[C@@H](O)[C@@H](C)O1 ZINC000254074560 KD 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]([N+](C)(C)C)[C@@H](O)[C@H](C)O1 ZINC000254074565 KD 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]([N+](C)(C)C)[C@H](O)[C@H](C)O1 ZINC000254074568 KD Annotated Clean CCCCCCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O ZINC000254076063 KD Annotated Mild CCCCCCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O ZINC000254076067 KD Annotated Mild CCCCCCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](NC(=O)OCc2ccccc2)[C@H](O)[C@@H]1O ZINC000254076071 KD Annotated Mild CCCCCCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](NC(=O)OCc2ccccc2)[C@H](O)[C@H]1O ZINC000254076075 KD Annotated Mild COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000254076703 KD Annotated Clean COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000254076705 KD Annotated Clean COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@@](C)(OC)[C@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000254076708 KD Annotated Clean Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C(O)[C@H]4[C@H](O)[C@H]1[C@H]1[C@@H](O)[C@H]3C(O)=C3C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@@]341)C2=O ZINC000254077118 KD Annotated Mild Cc1cc(O)c2c(c1O)C(=O)[C@@]13C(=C(O)[C@@H]4[C@H](O)[C@@H]1[C@@H]1[C@@H](O)[C@@H]3C(O)=C3C(=O)c5c(O)cc(C)c(O)c5C(=O)[C@@]341)C2=O ZINC000254077119 KD Annotated Mild COc1cccc2c1C(=O)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](I)[C@H](C)O1 ZINC000254077988 KD Annotated Reactive COc1cccc2c1C(=O)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](I)[C@H](C)O1 ZINC000254077989 KD Annotated Reactive COc1cccc2c1C(=O)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](I)[C@@H](C)O1 ZINC000254077990 KD Annotated Reactive COc1cccc2c1C(=O)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](I)[C@@H](C)O1 ZINC000254077991 KD Annotated Reactive CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)C=CC=C[C@H]([C@H](C)O)OC[C@@H](O)[C@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@@]31CO1 ZINC000254078467 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)C=CC=C[C@H]([C@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@@]31CO1 ZINC000254078471 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)C=CC=C[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@@]31CO1 ZINC000254078479 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)C=CC=C[C@H]([C@H](C)O)OC[C@@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@@]31CO1 ZINC000254078485 KD Annotated Anodyne CC(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2[C@@H](OC(=O)[C@@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@H](OC(=O)/C=C/c5ccccc5)[C@H](C)CO3)[C@@]43CO3)O[C@@H](C)[C@@H](OC(C)=O)[C@H]2O)[C@@H]1O ZINC000254078584 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](C)O[C@H](OC(=O)[C@@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@H](OC(=O)/C=C/c4ccccc4)[C@H](C)CO2)[C@@]32CO2)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]2O)[C@H]1O ZINC000254078588 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](O)[C@H](O[C@H]2[C@@H](OC(=O)[C@@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@H](OC(=O)/C=C/c5ccccc5)[C@H](C)CO3)[C@@]43CO3)O[C@@H](C)[C@@H](OC(C)=O)[C@H]2O)O[C@H](C)[C@@H]1O ZINC000254078592 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](OC(C)=O)[C@H](C)O[C@@H]2OC(=O)[C@@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@H](OC(=O)/C=C/c4ccccc4)[C@H](C)CO2)[C@@]32CO2)O[C@H](C)[C@@H]1O ZINC000254078596 KD Annotated Anodyne COc1ccc2nc3cc(Cl)ccc3c(NCCC(=O)OC[C@H](O)[C@H](O)[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)OCc3ccccc3)[C@H](C=O)NC(C)=O)c2c1 ZINC000254078647 KD Annotated Mild COc1ccc2nc3cc(Cl)ccc3c(NCCC(=O)OC[C@H](O)[C@H](O)[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc3ccccc3)[C@@H](C=O)NC(C)=O)c2c1 ZINC000254078649 KD Annotated Mild COc1ccc2nc3cc(Cl)ccc3c(NCCC(=O)OC[C@H](O)[C@H](O)[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)OCc3ccccc3)[C@@H](C=O)NC(C)=O)c2c1 ZINC000254078650 KD Annotated Mild COc1ccc2nc3cc(Cl)ccc3c(NCCC(=O)OC[C@H](O)[C@H](O)[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc3ccccc3)[C@H](C=O)NC(C)=O)c2c1 ZINC000254078652 KD 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](O)[C@@H](N)[C@H]1Br ZINC000254079157 KD 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](O)[C@@H](N)[C@@H]1Br ZINC000254079160 KD 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](O)[C@H](N)[C@H]1Br ZINC000254079163 KD Annotated Reactive C[C@H]([C@H](O)CC(=O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@@H](CO[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)C3=CC[C@]12C ZINC000254079916 KD Annotated Anodyne C[C@H]([C@H](O)CC(=O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@@H](CO[C@@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)C3=CC[C@]12C ZINC000254079917 KD Annotated Anodyne C[C@H]([C@H](O)CC(=O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)C3=CC[C@]12C ZINC000254079918 KD Annotated Anodyne C[C@H]([C@H](O)CC(=O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)C3=CC[C@]12C ZINC000254079919 KD Annotated Anodyne CCN(CC)[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 ZINC000254079935 KD Annotated Clean CCN(CC)[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 ZINC000254079936 KD Annotated Clean COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)CO[C@@H]1[C@H](O)[C@H](OC(=O)CCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)O[C@@H](OCc2ccccc2)[C@@H]1NC(C)=O)C(N)=O ZINC000254081908 KD Annotated Clean COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)CO[C@@H]1[C@H](O)[C@H](OC(=O)CCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)O[C@H](OCc2ccccc2)[C@@H]1NC(C)=O)C(N)=O ZINC000254081913 KD Annotated Clean COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)CO[C@@H]1[C@H](O)[C@H](OC(=O)CCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)O[C@@H](OCc2ccccc2)[C@H]1NC(C)=O)C(N)=O ZINC000254081915 KD Annotated Clean COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)CO[C@@H]1[C@H](O)[C@H](OC(=O)CCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)O[C@H](OCc2ccccc2)[C@H]1NC(C)=O)C(N)=O ZINC000254081918 KD Annotated Clean C=C1C[C@@]23[C@H]4[C@H](O)[C@@H]1[C@H](OC(=O)[C@@H](C)CC)[C@H]2[C@@H]1[C@]42C[C@@H](OC(=O)CC)C[C@]4(C)[C@H]2[C@H]([C@@H]3O)[N@+]1(C)[C@H]4O ZINC000254091640 KD Annotated Mild C=C1C[C@@]23[C@H]4[C@H](O)[C@@H]1[C@H](OC(=O)[C@@H](C)CC)[C@H]2[C@@H]1[C@]42C[C@@H](OC(=O)CC)C[C@]4(C)[C@H]2[C@H]([C@@H]3O)[N@@+]1(C)[C@H]4O ZINC000254091641 KD Annotated Mild COC(OC)[C@@]1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1 ZINC000254092476 KD Annotated Anodyne C/C(=C/CC[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@]32C)[C@H]1O)CO ZINC000254093085 KD Annotated Anodyne C/C(=C/CC[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@]32C)[C@H]1O)CO ZINC000254093087 KD Annotated Anodyne C/C(=C/CC[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@]32C)[C@H]1O)CO ZINC000254093090 KD Annotated Anodyne C/C(=C/CC[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@]32C)[C@H]1O)CO ZINC000254093092 KD Annotated Anodyne CCOC(=O)NC(=O)c1cn([C@@H]2O[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H]3O[C@H](n4cc(C(=O)NC(=O)OCC)c(=O)nc4O)[C@@H]4OC(C)(C)O[C@H]34)[C@@H]3OC(C)(C)O[C@H]32)c(=O)nc1O ZINC000254093783 KD Annotated Anodyne CCOC(=O)NC(=O)c1cn([C@@H]2O[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H]3O[C@H](n4cc(C(=O)NC(=O)OCC)c(=O)nc4O)[C@@H]4OC(C)(C)O[C@H]34)[C@H]3OC(C)(C)O[C@H]32)c(=O)nc1O ZINC000254093784 KD Annotated Anodyne CCOC(=O)NC(=O)c1cn([C@@H]2O[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H]3O[C@H](n4cc(C(=O)NC(=O)OCC)c(=O)nc4O)[C@@H]4OC(C)(C)O[C@H]34)[C@@H]3OC(C)(C)O[C@@H]32)c(=O)nc1O 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C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3C[C@]4(C)[C@H](C[C@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O ZINC000254102164 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3C[C@]4(C)[C@H](C[C@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000254102167 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3C[C@]4(C)[C@H](C[C@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000254102170 KD Annotated Anodyne CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2[C@H](O)C[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000254102193 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000254102227 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000254102231 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000254102235 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000254102240 KD 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](N2CCOCC2)[C@H](O)[C@H](C)O1 ZINC000254102521 KD Annotated Clean CC(C)[C@]1(CO)CC[C@@](C)([C@H]2[C@H](O)C[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000254103689 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](Nc2nc(NCc3ccccc3)n(C)c(=O)c2N=O)[C@@H]1OC(C)=O ZINC000254111073 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](Nc2nc(NCc3ccccc3)n(C)c(=O)c2N=O)OC[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254111079 KD Annotated Anodyne Cc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)C(=O)[C@H]2[C@H](O)[C@H]1[C@@H]1[C@@H](O)CC(O)=C3C(=O)c4c(O)cc(C)c(O)c4C(=O)[C@@]312 ZINC000254111142 KD Annotated Mild Cc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)C(=O)[C@H]2[C@H](O)[C@H]1[C@@H]1[C@H](O)CC(O)=C3C(=O)c4c(O)cc(C)c(O)c4C(=O)[C@]312 ZINC000254111147 KD Annotated Mild Cc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)C(=O)[C@H]2[C@H](O)[C@H]1[C@@H]1[C@@H](O)CC(O)=C3C(=O)c4c(O)cc(C)c(O)c4C(=O)[C@]312 ZINC000254111150 KD Annotated Mild Cc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)C(=O)[C@H]2[C@H](O)[C@H]1[C@@H]1[C@H](O)CC(O)=C3C(=O)c4c(O)cc(C)c(O)c4C(=O)[C@@]312 ZINC000254111152 KD Annotated Mild CSc1nc(O)c(/N=C\C=N\c2c(O)nc(SC)nc2N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)n1 ZINC000254111191 KD Annotated Mild CSc1nc(O)c(/N=C\C=N\c2c(O)nc(SC)nc2N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)n1 ZINC000254111195 KD Annotated Mild CSc1nc(O)c(/N=C\C=N\c2c(O)nc(SC)nc2N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1 ZINC000254111198 KD Annotated Mild CSc1nc(O)c(/N=C\C=N\c2c(O)nc(SC)nc2N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)n1 ZINC000254111201 KD Annotated Mild COc1c2c(c(O)c3c4c(c(C)cc13)[C@@H]1O[C@@]3([C@H](OC)O[C@@H]5C[C@](C)(O)[C@H](O[C@@H]6C[C@](C)(O)[C@H](O)[C@H](C)O6)[C@H](C)O5)O[C@H]1[C@](OC)(O4)[C@@]31CO1)C(=O)[C@H](O)C[C@@H]2O[C@@H]1C[C@](C)(O)[C@@H](OC(C)=O)[C@@H](C)O1 ZINC000254112504 KD Annotated Anodyne COc1c2c(c(O)c3c4c(c(C)cc13)[C@@H]1O[C@@]3([C@H](OC)O[C@@H]5C[C@](C)(O)[C@H](O[C@@H]6C[C@](C)(O)[C@H](O)[C@H](C)O6)[C@H](C)O5)O[C@H]1[C@](OC)(O4)[C@@]31CO1)C(=O)[C@H](O)C[C@@H]2O[C@@H]1C[C@](C)(O)[C@H](OC(C)=O)[C@H](C)O1 ZINC000254112507 KD Annotated Anodyne COc1c2c(c(O)c3c4c(c(C)cc13)[C@@H]1O[C@@]3([C@H](OC)O[C@@H]5C[C@](C)(O)[C@H](O[C@@H]6C[C@](C)(O)[C@H](O)[C@H](C)O6)[C@H](C)O5)O[C@H]1[C@](OC)(O4)[C@@]31CO1)C(=O)[C@H](O)C[C@@H]2O[C@@H]1C[C@](C)(O)[C@H](OC(C)=O)[C@@H](C)O1 ZINC000254112510 KD Annotated Anodyne COc1c2c(c(O)c3c4c(c(C)cc13)[C@@H]1O[C@@]3([C@H](OC)O[C@@H]5C[C@](C)(O)[C@H](O[C@@H]6C[C@](C)(O)[C@H](O)[C@H](C)O6)[C@H](C)O5)O[C@H]1[C@](OC)(O4)[C@@]31CO1)C(=O)[C@H](O)C[C@@H]2O[C@@H]1C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O1 ZINC000254112514 KD Annotated Anodyne C=C(C)/C=C/[C@@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4c(cc(O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c(O)c4C)[C@@]3(C)C(=O)C[C@]12C ZINC000254124747 KD Annotated Mild C=C(C)/C=C/[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4c(cc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c(O)c4C)[C@@]3(C)C(=O)C[C@]12C ZINC000254124749 KD Annotated Mild C=C(C)/C=C/[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4c(cc(O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c(O)c4C)[C@@]3(C)C(=O)C[C@]12C ZINC000254124751 KD Annotated Mild C=C(C)/C=C/[C@@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4c(cc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c(O)c4C)[C@@]3(C)C(=O)C[C@]12C ZINC000254124753 KD Annotated Mild CCc1c(OC(C)=O)c2c(N[C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)nc(SC)nc2oc1=O ZINC000254127506 KD Annotated Anodyne CCc1c(OC(C)=O)c2c(N[C@@H]3OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)nc(SC)nc2oc1=O ZINC000254127515 KD Annotated 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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](CC=O)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1OC ZINC000254129611 KD Annotated Mild CC1=CCOC(=O)CCC(=O)OCC2=C3C[C@H]4[C@](O)(COC1=O)[C@H]1C[C@H]1[C@]4(C)[C@@H]1C[C@@]4(O)C5=C(C6=C(C)C(=O)O[C@]6(O)C(=O)[C@@]5(C)[C@@H]5C[C@@H]54)[C@]31OC2=O ZINC000254129631 KD Annotated Anodyne CC[C@@H]1C[C@H](C)[C@H](O)C=CC=CC[C@H](C)OC(=O)C[C@H](O)[C@H](OC)[C@@H]1O[C@@H]1O[C@H](C)C[C@@](O)(C(C)=O)[C@@H]1O ZINC000254132043 KD Annotated Anodyne CC[C@@H]1C[C@H](C)[C@H](O)C=CC=CC[C@H](C)OC(=O)C[C@H](O)[C@H](OC)[C@@H]1O[C@@H]1O[C@H](C)C[C@](O)(C(C)=O)[C@H]1O ZINC000254132047 KD Annotated Anodyne CC[C@@H]1C[C@H](C)[C@H](O)C=CC=CC[C@H](C)OC(=O)C[C@H](O)[C@H](OC)[C@@H]1O[C@@H]1O[C@H](C)C[C@](O)(C(C)=O)[C@@H]1O ZINC000254132051 KD Annotated Anodyne CC[C@@H]1C[C@H](C)[C@H](O)C=CC=CC[C@H](C)OC(=O)C[C@H](O)[C@H](OC)[C@@H]1O[C@@H]1O[C@H](C)C[C@@](O)(C(C)=O)[C@H]1O ZINC000254132056 KD Annotated Anodyne CC(C)[C@H](NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)C=CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21 ZINC000254134426 KD Annotated Anodyne COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@@H]3O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000254136603 KD Annotated Anodyne COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@@H]3O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N2C)cc1 ZINC000254136609 KD Annotated Anodyne COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@@H]3O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2C)cc1 ZINC000254136612 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC)C=C([C@H]5[C@H]6OC(=O)c5ccc(OC)c(OC)c5)[C@@H]([C@@H](OC)[C@@H]23)[C@@H]14 ZINC000254136780 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC(=O)c7ccc(OC)c(OC)c7)[C@@H]5C(=C[C@H]6OC)[C@@H]([C@H](OC)[C@@H]23)[C@@H]14 ZINC000254136783 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC(=O)c7ccc(OC)c(OC)c7)[C@@H]5C(=C[C@H]6OC)[C@@H]([C@@H](OC)[C@@H]23)[C@@H]14 ZINC000254136786 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC)C=C([C@H]5[C@H]6OC(=O)c5ccc(OC)c(OC)c5)[C@@H]([C@H](OC)[C@@H]23)[C@@H]14 ZINC000254136789 KD Annotated Anodyne COC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@H](I)[C@H]2N=[N+]=[N-])C[C@H]1OC(=O)OC ZINC000254136903 KD Annotated Reactive COC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@H](I)[C@@H]2N=[N+]=[N-])C[C@H]1OC(=O)OC ZINC000254136906 KD Annotated Reactive COC(=O)OC[C@@H]1O[C@H](N2C(=O)NC(=O)[C@H](I)[C@H]2N=[N+]=[N-])C[C@@H]1OC(=O)OC ZINC000254136908 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000254143398 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000254143400 KD Annotated Mild CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3nc4ccccc4c(O)c23)C(N)=O)[C@H](O)[C@@H](CO)O[C@]1(C)OCc1ccccc1 ZINC000254144398 KD Annotated Bother CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3nc4ccccc4c(O)c23)C(N)=O)[C@H](O)[C@H](CO)O[C@]1(C)OCc1ccccc1 ZINC000254144401 KD Annotated Bother CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3nc4ccccc4c(O)c23)C(N)=O)[C@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000254144404 KD Annotated Bother C=C1[C@@H](OC(C)=O)C=C[C@H]2[C@H]3C(=O)[C@@](C)(OC(C)=O)[C@H]([C@H](OC(C)=O)[C@]4(O)[C@@H](C)C(=O)O[C@H]4[C@H]1Cl)[C@@]23C ZINC000254144407 KD Annotated Reactive C=C1[C@@H](OC(C)=O)C=C[C@@H]2[C@@H]3C(=O)[C@@](C)(OC(C)=O)[C@H]([C@H](OC(C)=O)[C@]4(O)[C@@H](C)C(=O)O[C@H]4[C@H]1Cl)[C@]32C ZINC000254144409 KD Annotated Reactive C=C1[C@@H](OC(C)=O)C=C[C@@H]2[C@H]3C(=O)[C@@](C)(OC(C)=O)[C@H]([C@H](OC(C)=O)[C@]4(O)[C@@H](C)C(=O)O[C@H]4[C@H]1Cl)[C@@]23C ZINC000254144411 KD Annotated Reactive C=C1[C@@H](OC(C)=O)C=C[C@H]2[C@@H]3C(=O)[C@@](C)(OC(C)=O)[C@H]([C@H](OC(C)=O)[C@]4(O)[C@@H](C)C(=O)O[C@H]4[C@H]1Cl)[C@@]23C ZINC000254144413 KD Annotated Reactive CO[C@@H]1[C@H](N)[C@H](O[C@@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@H](C)[C@H](O)[C@]2(C)O)O[C@@H](C)[C@H]1O ZINC000254145400 KD Annotated Bother CO[C@@H]1[C@H](N)[C@H](O[C@@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@H](C)[C@H](O)[C@]2(C)O)O[C@H](C)[C@@H]1O ZINC000254145404 KD Annotated Bother CO[C@@H]1[C@H](N)[C@H](O[C@@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@H](C)[C@H](O)[C@]2(C)O)O[C@H](C)[C@H]1O ZINC000254145406 KD Annotated Bother CO[C@@H]1[C@H](N)[C@H](O[C@@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@H](C)[C@H](O)[C@]2(C)O)O[C@@H](C)[C@@H]1O ZINC000254145408 KD Annotated Bother 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)C)[C@H](O)[C@@H](C)O1 ZINC000254145439 KD 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](N(C)C)[C@@H](O)[C@H](C)O1 ZINC000254145442 KD 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](N(C)C)[C@H](O)[C@H](C)O1 ZINC000254145445 KD Annotated Clean CC1=CCOC(=O)CCC(=O)OCC2=C3C[C@H]4[C@](O)(COC1=O)[C@H]1C[C@H]1[C@]4(C)[C@@H]1C=C4C5=C(C6=C(C)C(=O)O[C@]6(O)[C@H](O)[C@@]5(C)[C@@H]5C[C@H]45)[C@]31OC2=O ZINC000254153178 KD Annotated Anodyne C=C(C)CC[C@@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4c(cc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c(O)c4C)[C@@]3(C)C(=O)C[C@]12C ZINC000254153183 KD Annotated Mild C=C(C)CC[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4c(cc(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c(O)c4C)[C@@]3(C)C(=O)C[C@]12C ZINC000254153189 KD Annotated Mild C=C(C)CC[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4c(cc(O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c(O)c4C)[C@@]3(C)C(=O)C[C@]12C ZINC000254153195 KD Annotated Mild C=C(C)CC[C@@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4c(cc(O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c(O)c4C)[C@@]3(C)C(=O)C[C@]12C ZINC000254153200 KD 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](O)[C@H](C)O1 ZINC000254156483 KD Annotated Clean CC(=O)OC[C@@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCC3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254169459 KD Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254169461 KD Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCC3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254169463 KD Annotated Mild CC(=O)OC[C@@H]1O[C@H](n2c3c(cc(C#N)c2=S)CCC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254169465 KD 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(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000254194490 KD Annotated Clean in-vitro CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000254194491 KD Annotated Clean 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]4C[C@H](O)[C@H](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 ZINC000254201713 KD 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]4C[C@H](O)[C@H](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 ZINC000254201714 KD 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]4C[C@H](O)[C@H](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 ZINC000254201715 KD Annotated Clean 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]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000254209892 KD 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]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000254209893 KD 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]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000254209894 KD 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]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000254209895 KD Annotated Mild C[C@@H]1C=CC=CCCC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@H](C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O ZINC000254209965 KD Annotated Anodyne C[C@@H]1C=CC=CCCC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@H](C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O)C[C@@H](O)[C@H]2C(=O)O ZINC000254209966 KD Annotated Anodyne C[C@@H]1C=CC=CCCC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@H](C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O ZINC000254209967 KD Annotated Anodyne C[C@@H]1C=CC=CCCC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@H](C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O)C[C@@H](O)[C@@H]2C(=O)O ZINC000254209968 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000254216428 KD Annotated Clean CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000254224470 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000254224471 KD 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(=O)C=C[C@]2(C)O[C@@H]2[C@H]1C ZINC000254224478 KD 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(=O)C=C[C@]2(C)O[C@H]2[C@H]1C ZINC000254224479 KD 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(=O)C=C[C@]2(C)O[C@@H]2[C@@H]1C ZINC000254224480 KD 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(=O)C=C[C@]2(C)O[C@H]2[C@@H]1C ZINC000254224481 KD Annotated Mild CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@H](Cl)[C@@]5(O)[C@H](O)C=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 ZINC000254239062 KD Annotated Reactive in-man endogenous CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@H](Cl)[C@@]5(O)[C@H](O)C=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 ZINC000254239063 KD Annotated Reactive in-man endogenous CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@H](Cl)[C@@]5(O)[C@H](O)C=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 ZINC000254239064 KD Annotated Reactive in-man endogenous CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@H](Cl)[C@@]5(O)[C@H](O)C=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 ZINC000254239065 KD Annotated Reactive in-man endogenous CCOCCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(S(N)(=O)=O)ccc21 ZINC000254303124 KD Annotated Anodyne C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CC(=O)O)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000254346457 KD Annotated Mild C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CC(=O)O)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000254347229 KD Annotated Mild Nc1nonc1-n1nnc(C(=O)NN=Cc2cc(Br)ccc2O)c1CSC1=NCCS1 ZINC000254854820 KD Annotated Reactive aggregator 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@@H](N)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000025970949 KD 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(=O)[C@@H](N)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000025970956 KD 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(=O)[C@@H](N)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000025970964 KD 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(=O)[C@@H](N)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000025970970 KD Annotated Clean CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@H]4C ZINC000255191381 KD Annotated Anodyne C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]2(CO2)[C@@H]1[C@@H]3OC(C)=O ZINC000255191400 KD Annotated Reactive CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@H](O)C[C@H](O[C@H]4[C@@H](O)C[C@H](O[C@@H]5[C@@H](C)OC(=O)C[C@H]5OC)O[C@@H]4C)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1OC(C)=O ZINC000255191410 KD 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]4[C@@H](C)OC(=O)C[C@H]4OC)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](OC(C)=O)[C@@H](C)O1 ZINC000255191413 KD Annotated Anodyne CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@]3(C)[C@@H]4C=C[C@]56O[C@@]4(CC[C@]23C)CC5=C[C@@H](O)[C@H](O)C6(C)C)O1 ZINC000255191489 KD Annotated Anodyne CC(C)(O)CCC(=O)[C@](C)(O)[C@@]1(C)[C@@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[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@@]21C ZINC000255191556 KD Annotated Anodyne CC(C)=C[C@@H](C[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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C5(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000255191624 KD Annotated Anodyne CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C(=O)[C@@H]3O[C@H](C)[C@@H]5CC(=O)[C@@]4(O)[C@]35C)C2)[C@@H]1O ZINC000255191778 KD 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(CO)CC[C@H](O[C@H]4OC[C@H](O)[C@@H](O)[C@@H]4O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000255191834 KD Annotated Anodyne C[C@H]1C[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C ZINC000255191949 KD Annotated Mild CC(=O)O[C@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H]5CC(C)=C(C)C(=O)O5)CC[C@@]34O)[C@]21C ZINC000255191963 KD Annotated Anodyne COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C6=C5C[C@H]5[C@](O)(COC(=O)/C(C)=C/COC(=O)[C@@H](OC(C)=O)CC(=O)OC6)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 ZINC000255192235 KD Annotated Mild C=C1C[C@H](OC(C)=O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)C[C@@H]12 ZINC000255192989 KD Annotated Mild C=C1/C=C\[C@@H](OC(C)=O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000255193258 KD Annotated Reactive C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000255193263 KD Annotated Reactive CC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](OC(C)=O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1 ZINC000255193291 KD Annotated Anodyne CC(/C=C/C=C(\C)OC(=O)C[C@@H]1O[C@H](c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255193330 KD Annotated Clean CCCC[C@H](CCC[C@H](O)[C@H](O)CCCCCCCCCCCCCC[C@@H](O)C(=O)O)O[C@H]1OC[C@H](OC(C)=O)[C@@H](O)[C@@H]1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](O)[C@H]1O ZINC000255193462 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(O)C[C@]34OC(=O)C[C@H]3OC(C)(C)[C@@H]4C[C@@H](O)[C@H]2[C@]23O[C@H]2C[C@@H]2[C@H](C)[C@H]([C@@H]4C=C(C)C(=O)O4)O[C@@]123 ZINC000255193471 KD Annotated Anodyne CC[C@H](C)CC(=O)O[C@H]1[C@H](OC(=O)C[C@H](C)CC)[C@@H](OC(=O)C[C@H](C)CC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H]1COC(C)=O ZINC000255193527 KD Annotated Anodyne CC[C@H](C)CC(=O)O[C@H]1[C@H](OC(=O)C[C@@H](C)CC)[C@@H](COC(C)=O)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)C[C@@H](C)CC ZINC000255193529 KD Annotated Anodyne CO[C@H]1C(=O)C(C(C)=O)=C(O)[C@@]2(O[C@H]3C[C@@H](O[C@H]4C[C@@H](O)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cccc(O)c4c3O)C[C@H]12 ZINC000255193683 KD Annotated Mild CC(C)(C=O)CC[C@@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C=C[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1 ZINC000255193774 KD Annotated Mild CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C ZINC000255195022 KD 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(=CC=C4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000255195050 KD Annotated Anodyne C/C(=C/CC[C@](C)(O)[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(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)CO ZINC000255195756 KD Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](OC(C)=O)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC)[C@@H](OC(C)=O)[C@H]24 ZINC000255195812 KD Annotated Anodyne CC1(C)OC(=O)[C@]23CC[C@H]1[C@@H]2CC[C@]1(C)[C@@H]3CC[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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@](C)(CO)[C@@H]3CC[C@]21C ZINC000255195957 KD Annotated Anodyne CC(C)(O)[C@@H]1CC[C@@]2(C)[C@H]1C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3C(=O)C[C@]21C ZINC000255195972 KD Annotated Anodyne C=C1[C@H](O)[C@@]23CC[C@@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@H]5O[C@@H](CO)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 ZINC000255196362 KD Annotated Mild CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](O)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC ZINC000255196419 KD Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O2)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000255196712 KD Annotated Clean CC[C@@H](C)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H]2OC(=O)[C@](C)(OC(C)=O)CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]14COC(C)=O)[C@@]2(C)O ZINC000255196735 KD Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@@H]([C@@H](OC(C)=O)C(=O)[C@H]3C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@@]32C)[C@H]2[C@H]3OC(=O)[C@@](C)(O)[C@@]4(C)C(=O)C=C(C)[C@@H]([C@@H]34)[C@@]2(C)[C@H]1OC(C)=O ZINC000255196767 KD Annotated Mild C[C@@H]1O[C@@H](O[C@@H]2C[C@H](O[C@H]3C[C@H]4[C@@H]5C[C@@H]6OC(=O)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]4[C@@]4(C)CC[C@H](O)C[C@H]34)O[C@H](C)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255196776 KD Annotated Anodyne CC[C@H](C)Cc1ccc2c(c1O)C(=O)O[C@H](C[C@H](/C=C/c1coc(C[C@H](O)[C@H](C)[C@H](O)CC)n1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2 ZINC000255196780 KD Annotated Anodyne CC[C@H](C)Cc1ccc2c(c1O)C(=O)O[C@H](C[C@H](/C=C\c1coc(C[C@H](O)[C@H](C)[C@H](O)CC)n1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2 ZINC000255196781 KD Annotated Anodyne C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@](C)(C/C=C/C(C)(C)OO)[C@H]3CC[C@]4(C)[C@@H]3[C@H](O)C[C@@H]3[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255196919 KD Annotated Reactive C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@](C)(C/C=C\C(C)(C)OO)[C@H]3CC[C@]4(C)[C@@H]3[C@H](O)C[C@@H]3[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255196920 KD Annotated Reactive CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@]4(C)CC[C@]23C)O1 ZINC000255196921 KD Annotated Anodyne CO[C@@]12O[C@@]3(CC[C@@]4(C)[C@@H]1[C@H]4[C@H](C)/C=C1/C=C(C)C(=O)O1)C[C@]14OC(=O)C[C@H]1O[C@@](C)(CO)[C@@H]4C[C@H](O)[C@H]3C2=O ZINC000255196981 KD Annotated Anodyne C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12 ZINC000255197000 KD Annotated Mild C=C[C@@](C)(CC/C=C(/C)CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000255197183 KD Annotated Mild 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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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000255197296 KD Annotated Anodyne CCC[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@@H](O)CCCC(=O)C[C@H](O)[C@H](CC)C(=O)O1)C[C@H](O)[C@H]2C(=O)O ZINC000255197331 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@@H]([C@@]5(O)C[C@H](C=C(C)C)OC5=O)CC[C@]34C)C2(C)C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O ZINC000255197367 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@@H]([C@]5(O)C[C@H](C=C(C)C)OC5=O)CC[C@]34C)C2(C)C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O ZINC000255197368 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@@H]([C@@]5(O)C[C@@H](C=C(C)C)OC5=O)CC[C@]34C)C2(C)C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O ZINC000255197369 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@@H]([C@@]5(O)C[C@@H](C=C(C)C)OC5=O)CC[C@]34C)C2(C)C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O ZINC000255197370 KD Annotated Anodyne C[C@]12CC[C@@H]3C(=CC=C4C[C@@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 ZINC000255197412 KD Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCC/C=C/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000255197423 KD Annotated Mild 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CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255197497 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255197498 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](O[C@@H]2CC[C@@]34C[C@@]35CC[C@@]3(C)[C@H]([C@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@]3(C)[C@H]5C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255197499 KD Annotated Anodyne CC(=O)OC[C@H](O)[C@]1(C)C=C2[C@@H](OO)C[C@@H]3C(C)(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@@H]2CC1 ZINC000255197506 KD Annotated Reactive CCCCCCC(=O)O[C@H]1[C@H](OC(=O)CC(C)C)[C@@H](COC(=O)[C@H](C)CC)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)[C@H](C)CC 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CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@]56OCC/C(=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5O[C@H](O)[C@H]6O ZINC000255197671 KD Annotated Anodyne CC(=O)O[C@H]1C/C(C)=C\[C@H]2OC(=O)[C@@]3(C)O[C@@]23[C@H](O)[C@@H]2[C@]3(C)O[C@@H]3C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1OC(C)=O ZINC000255197700 KD Annotated Anodyne CC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@@]3(C)O[C@]23[C@@H](O)[C@H]2[C@@]3(C)O[C@H]3C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O ZINC000255197701 KD Annotated Anodyne C/C1=C\C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OC[C@@H]1O)[C@@]3(C)[C@]21CO1 ZINC000255197714 KD Annotated Anodyne C/C1=C\C(=O)OC[C@@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OC[C@@H]1O)[C@@]3(C)[C@]21CO1 ZINC000255197715 KD Annotated Anodyne C/C1=C\C(=O)OC[C@@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OC[C@@H]1O)[C@@]3(C)[C@]21CO1 ZINC000255197716 KD Annotated Anodyne C/C1=C\C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OC[C@@H]1O)[C@@]3(C)[C@]21CO1 ZINC000255197717 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC[C@@]5(C)O[C@@H]5C(=O)OC[C@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000255197734 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC[C@]5(C)O[C@@H]5C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000255197736 KD Annotated Anodyne CC(=O)O[C@H]1CO[C@@H](O[C@@H]2C[C@@]3(C)[C@@H](C[C@@H]4O[C@@](O)(CC[C@@H](C)CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C)[C@@H]43)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]32)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000255197755 KD 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@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)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 ZINC000255197770 KD Annotated Anodyne CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C[C@@H](O)O[C@H]4O3)[C@H]1C[C@@H](OC(C)=O)[C@H](OC(=O)[C@@](C)(OC(C)=O)[C@H](C)OC(C)=O)[C@]21CO1 ZINC000255197790 KD Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC=C(C(=O)O[C@H]2C[C@@H]3CC(=O)OC[C@@H]3[C@H]2C)[C@H]1CCOC(C)=O ZINC000255197816 KD Annotated Mild CC(=O)O[C@H]1C[C@@]23COC(=O)[C@@H]4O[C@@]45CCO/C(=C\C/C=C\C(=O)O[C@@H]4C[C@@H](O[C@@H]2C=C1C)[C@@]1(CO1)[C@]43C)[C@H]5O ZINC000255198003 KD Annotated Anodyne C=C[C@]12COC(=O)C(=C)[C@H]1[C@H](O)[C@@H](C(=C)C(=O)OC)[C@H](OC(=O)[C@@]13CC[C@H]4[C@H]5[C@@H]6OC(=O)C(=C)[C@H]6[C@H](OC(=O)C(=C)CO)C[C@@]5(C=C)CO[C@]4(OC1)O3)C2 ZINC000255198019 KD Annotated Mild C=C(C)C(=O)O[C@@H]1CC[C@]23CO[C@](OC)(C(=O)OC)[C@H]2[C@@]2(C)[C@H](O[C@]4(C)[C@H]5C[C@H](O[C@@H]6OC=C[C@@]65O)[C@]24O)[C@@H]2OC[C@@]1(C)[C@H]23 ZINC000255198039 KD Annotated Mild C=C(C)C(=O)O[C@H]1CC[C@]23CO[C@](OC)(C(=O)OC)[C@H]2[C@]2(C)[C@H](O[C@]4(C)[C@H]5C[C@H](O[C@@H]6OC=C[C@@]65O)[C@@]42O)[C@H]2OC[C@]1(C)[C@@H]23 ZINC000255198041 KD Annotated Mild CC1(C)CCC[C@@]2(C)[C@@H]3[C@H](O)[C@H](O)[C@H]4C(CC[C@@H]5C(=O)[C@@]67[C@@H](C(=O)[C@H](O)[C@@H]5[C@H]6O)[C@]5(C)CCC[C@](C)(CO)[C@H]5C[C@H]7O)=C[C@]3([C@H](O)C[C@H]12)[C@@H]4O ZINC000255198075 KD Annotated Anodyne C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(CO)[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 ZINC000255198143 KD Annotated Mild C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)C5=C[C@H](O)[C@]67C(=O)O[C@@](C)([C@H]8CCC(C)(C)O8)[C@@]6(O)CC[C@@]7(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 ZINC000255198633 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)C5=C[C@H](O)[C@]67C(=O)O[C@@](C)([C@@H]8CCC(C)(C)O8)[C@@]6(O)CC[C@@]7(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 ZINC000255198637 KD Annotated Anodyne CC(C)/C(=C\CO)CC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O[C@H]5OC[C@H](OS(=O)(=O)O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000255198742 KD Annotated Anodyne C[C@@H]1CN2C[C@H]3CCC4=C5[C@H](CC4)[C@H](C(=O)OC[C@H]4O[C@@H](O[C@@H]6OC=C(C(=O)O)[C@H]7CC=C(CO)[C@@H]67)[C@H](O)[C@@H](O)[C@@H]4O)C[C@@]54C(=O)[C@H]1C[C@@H]2[C@@]34C ZINC000255198745 KD Annotated Anodyne C[C@@H]1CN2C[C@@H]3CCC4=C5[C@H](CC4)[C@H](C(=O)OC[C@@H]4O[C@@H](O[C@H]6OC=C(C(=O)O)[C@H]7CC=C(CO)[C@H]76)[C@@H](O)[C@@H](O)[C@@H]4O)C[C@]54C(=O)[C@@H]1C[C@H]2[C@@]34C ZINC000255198746 KD Annotated Anodyne CO[C@H]1[C@H](O)[C@@H](C)O[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)[C@@H]1O ZINC000255198769 KD Annotated Anodyne C/C(=C/C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](C)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)CO ZINC000255198781 KD Annotated Anodyne CC1=CCC[C@H]2[C@@]1(C)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]1O)C[C@@H](C)[C@@]2(C)CC/C(C)=C/CO ZINC000255198830 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccncc1)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000255199282 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@]6(C)CC[C@@H](C(C)(C)O)O6)C(=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 ZINC000255199430 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)OC(=O)C[C@H]2OC)O[C@H](C)[C@H]1O[C@H]1C[C@@H](O)[C@H](O[C@H]2C[C@H](OC)[C@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 ZINC000255199437 KD Annotated Anodyne CC(=O)O[C@H]1CC/C(CCl)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@@H](O)[C@@]2(C)O ZINC000255199588 KD Annotated Reactive CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1OC[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1O ZINC000255199649 KD Annotated Anodyne CC(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@H]4[C@@]5(O)[C@@H](C[C@@]42O[C@@]13O)[C@@H]1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)[C@H]1[C@@H](O)[C@@H]5OC(=O)CC(C)C ZINC000255199863 KD Annotated Anodyne C[C@H](C(=O)C[C@H](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=C/C[C@@H](O)/C=C/C[C@H](O)CCCN)[C@H](O)C/C=C/C=C/C=C/C=C/C(=O)O ZINC000255199869 KD Annotated Anodyne C=C1C2=C([C@H](OCC)C[C@@]34C[C@@H](CC[C@@H]13)[C@](C)(O)C4)C(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2 ZINC000255199872 KD Annotated Mild C[C@]1(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@]34CC[C@H]([C@](C)(C(=O)O)OC3=O)[C@]4(O)CC[C@]21C ZINC000255199937 KD Annotated Anodyne CC1(C)O[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)CC[C@@H]1O ZINC000255199970 KD Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(C)=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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@@H](C(C)=O)[C@@]12C ZINC000255200006 KD Annotated Anodyne C[C@@]12CC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C1CC[C@]1(O)[C@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255200012 KD Annotated Anodyne C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C1CC[C@]1(O)[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255200014 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@]23C[C@@]2(O)CC(=O)[C@]34O[C@H]([C@@H]5C=C(C)C(=O)O5)[C@@H](C)[C@H]3C[C@@H]3O[C@@]34[C@H]12 ZINC000255200059 KD Annotated Anodyne CC1=C/C(=C\[C@H](C)C(=O)[C@@]2(C)CC[C@@]34O[C@@](O)(C2)C(=O)[C@@H]3[C@@H]2C[C@H]3C(C)(C)O[C@@H]5CC(=O)O[C@]35[C@@]4(O)O2)OC1=O ZINC000255200069 KD Annotated Anodyne CC1=C/C(=C/[C@@H](C)C(=O)[C@@]2(C)CC[C@@]34O[C@@](O)(C2)C(=O)[C@@H]3[C@@H]2C[C@H]3C(C)(C)O[C@@H]5CC(=O)O[C@]35[C@@]4(O)O2)OC1=O ZINC000255200070 KD Annotated Anodyne CC1=C/C(=C\[C@@H](C)C(=O)[C@@]2(C)CC[C@@]34O[C@@](O)(C2)C(=O)[C@@H]3[C@@H]2C[C@H]3C(C)(C)O[C@@H]5CC(=O)O[C@]35[C@@]4(O)O2)OC1=O ZINC000255200071 KD Annotated Anodyne CC1=C/C(=C/[C@H](C)C(=O)[C@@]2(C)CC[C@@]34O[C@@](O)(C2)C(=O)[C@@H]3[C@@H]2C[C@H]3C(C)(C)O[C@@H]5CC(=O)O[C@]35[C@@]4(O)O2)OC1=O ZINC000255200072 KD Annotated Anodyne CC(C)=CCC[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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1CC3 ZINC000255200084 KD Annotated Anodyne C=C1[C@@H]([C@@]2(C)[C@H](OC(C)=O)CC(=O)O[C@](C)(CO)[C@@H]2CC(=O)O)[C@@H](OC=O)[C@H](OC(=O)[C@@H](O)[C@@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000255200090 KD Annotated Mild C/C1=C\COC(=O)C[C@@](C)(O)CC(=O)OC[C@H]2O[C@@H](OC(=O)C3=CCC[C@@H]4[C@](C)([C@H](C)CC[C@@]34C)[C@H](O)C1)[C@H](O)[C@@H](O)[C@@H]2O ZINC000255200093 KD Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)CC/C(C)=C\[C@H]3OC(=O)[C@@H](C)[C@]3(O)[C@H](OC(C)=O)[C@H]12 ZINC000255200119 KD Annotated Mild CC(C)=C[C@@H](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)CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255200122 KD Annotated Anodyne CO[C@@]12C[C@H](C)O[C@@H](O[C@@H]3C[C@H]4C[C@@H]5O[C@]56[C@@H]([C@H](O)C(=O)[C@]5(C)[C@@H](c7ccc(=O)oc7)CC[C@@]56O)[C@@]4(C)C[C@H]3O1)[C@@H]2O ZINC000255200132 KD Annotated Anodyne CO[C@@]12C[C@H](C)O[C@@H](O[C@@H]3C[C@@H]4C[C@@H]5O[C@]56[C@H]([C@H](O)C(=O)[C@]5(C)[C@@H](c7ccc(=O)oc7)CC[C@]65O)[C@@]4(C)C[C@H]3O1)[C@@H]2O ZINC000255200133 KD Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]23CO[C@](OC)(C(=O)OC)[C@H]2[C@@]2(C)[C@@H](O[C@]4(C)[C@H]5C[C@H](O[C@@H]6OC=C[C@@]65O)[C@]24O)[C@@H]2OC[C@@]1(C)[C@H]23 ZINC000255200148 KD Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]23CO[C@](OC)(C(=O)OC)[C@H]2[C@@]2(C)[C@H](O[C@]4(C)[C@H]5C[C@H](O[C@@H]6OC=C[C@@]65O)[C@]24O)[C@@H]2OC[C@@]1(C)[C@H]23 ZINC000255200149 KD Annotated Anodyne CC(=O)O[C@H]1CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@@H]2[C@@]3(CC[C@@H](OC(C)=O)[C@]12C)CO3 ZINC000255200159 KD Annotated Anodyne CO[C@H]1C[C@@H](O[C@H]2[C@@H](C)O[C@@H](O[C@@H]3C=C4CC[C@]5(O)[C@@H]([C@H](O)[C@@H](O)[C@]6(C)[C@@H](C(C)=O)CC[C@@]65O)[C@@]4(C)CC3)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255200164 KD 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)CCC(=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 ZINC000255200166 KD Annotated Anodyne CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@@H]12 ZINC000255200183 KD Annotated Anodyne CO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C[C@H]4CC[C@@H]5[C@@H](C(=O)[C@@H](O)[C@]6(C)C(C7=CC(=O)OC7)=CC[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O ZINC000255200253 KD Annotated Anodyne CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C ZINC000255200254 KD Annotated Anodyne CC(C)=CC/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C ZINC000255200255 KD Annotated Anodyne COCC1=C(C)C[C@H]([C@H](CO)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)OC1=O ZINC000255200535 KD Annotated Mild CC(=O)O[C@H]1/C=C\C(COC(=O)CC(C)C)=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@@H]2[C@]1(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]21CO1 ZINC000255200546 KD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@]3(C)O[C@@H]3C[C@H](O)[C@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]213 ZINC000255200547 KD Annotated Anodyne CC1=C(CCc2ccoc2)[C@@]2(C)CCC[C@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2CC1 ZINC000255200791 KD Annotated Anodyne CC1=C(CCc2ccoc2)[C@@]2(C)CCC[C@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2CC1 ZINC000255200792 KD Annotated Anodyne CC1=C(CCc2ccoc2)[C@]2(C)CCC[C@](C)(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2CC1 ZINC000255200793 KD Annotated Anodyne COCC1=C[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@]3(CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C=C1)CO3 ZINC000255200819 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@@](C)(CCC=C(C)C)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255200835 KD Annotated Anodyne CC(=O)O[C@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](C[C@H](O)[C@]4(CO)[C@@H]3CC[C@@H]3[C@@H]([C@@](C)(O)CC/C=C(\C)CO)CC[C@]34C)C2(C)C)[C@H](O)[C@H]1O ZINC000255200846 KD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@@]3(CO3)[C@H](O)[C@H](OC(=O)CC(C)C)[C@H](O)[C@]2(C)[C@@H](OC(C)=O)/C=C\C(COC(=O)CC(C)C)=C/[C@@H]2OC(=O)[C@H](C)[C@]21O ZINC000255200875 KD Annotated Anodyne C[C@H]1CC(=O)OC[C@@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OC[C@H]1O)[C@@]3(C)[C@]21CO1 ZINC000255200925 KD Annotated Anodyne C[C@H](O)[C@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)C[C@@H](C)[C@@H](O)CO1)[C@]2(C)[C@]31CO1 ZINC000255200926 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)C5=C(CC[C@H]4C3(C)C)[C@@H]3CC[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]3(C)CC5)OC[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000255200986 KD Annotated Mild C[C@@H]1C[C@]2(OC[C@](C)(O)[C@H]2O)O[C@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]3(C)[C@H]21 ZINC000255201026 KD Annotated Anodyne CC(C)/C(=C\CO)CC[C@@H](C)[C@H]1[C@@H](O)C[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@H]1[C@H](O)[C@H]3O ZINC000255201029 KD Annotated Anodyne 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](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@](C)(C(=O)O)[C@@H]1CC3 ZINC000255201045 KD Annotated Anodyne C[C@]12CC[C@@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]1(O)CC[C@]2(O)[C@@H]1C[C@@]2(C)C(=O)O[C@@H]1C[C@@]2(C)O ZINC000255201071 KD Annotated Mild C[C@]1(O)C[C@H]2OC(=O)[C@]1(C)C[C@H]2[C@@]1(O)CC[C@@]2(O)[C@H]3C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@@H]3CC[C@]12C ZINC000255201072 KD Annotated Mild CC1=C(C)C(=O)O[C@@H]([C@@]2(C)O[C@@]34CC[C@]2(O)[C@@]3(C)CC[C@H]2[C@H]4CC=C3C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC(=O)[C@@]32C)C1 ZINC000255201094 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000255201096 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000255201097 KD 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[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)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 ZINC000255201103 KD Annotated Anodyne CC(C)[C@@H](CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000255201135 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2C3=CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1[C@@H]1[C@@H](O)O[C@H]2[C@@H]1O[C@H](C)[C@]2(O)C(C)C ZINC000255201136 KD Annotated Anodyne CC1(C)C(=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]2C1=CC[C@H]1[C@]3(C)C[C@@H](O)[C@H]([C@@]4(C)CC[C@@H](C(C)(C)O)O4)[C@@]3(C)CC(=O)[C@]12C ZINC000255201138 KD Annotated Anodyne CC1(C)C(=O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2C1=CC[C@H]1[C@]3(C)C[C@@H](O)[C@H]([C@@]4(C)CC[C@@H](C(C)(C)O)O4)[C@@]3(C)CC(=O)[C@]12C ZINC000255201139 KD Annotated Anodyne COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C[C@@](O)([C@H]5[C@H]6OC(=O)c5ccccc5)[C@@H]([C@H](OC)[C@H]13)[C@H]4N(C)C2 ZINC000255201183 KD Annotated Anodyne CO[C@H]1CC[C@@H]2C[C@H]3O[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](OC(=O)c5ccc6c(c5)OCO6)[C@H]([C@@]2(C)C1=O)[C@]43C ZINC000255201240 KD Annotated Anodyne C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO[C@@H]1OC[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC ZINC000255201270 KD Annotated Mild COC(=O)CCC(=O)OCC1=C2C[C@H]3[C@](O)(COC(=O)/C=C(/C)CO)[C@H]4C[C@H]4[C@]3(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@]23OC1=O ZINC000255201391 KD Annotated Mild COC(=O)CCC(=O)OCC1=C2C[C@H]3[C@](O)(COC(=O)/C=C(/C)CO)[C@H]4C[C@H]4[C@]3(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@]23OC1=O ZINC000255201394 KD Annotated Mild COC(=O)CCC(=O)OCC1=C2C[C@H]3[C@](O)(COC(=O)/C=C(\C)CO)[C@H]4C[C@H]4[C@]3(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@]23OC1=O ZINC000255201395 KD 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]3C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]12C ZINC000255201610 KD Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H](NC)[C@H](O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](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 ZINC000255201614 KD Annotated Clean 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[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)C3=CC[C@]12C ZINC000255201647 KD Annotated Anodyne COC(=O)[C@@H](O)[C@@H]1[C@]2(C)C[C@@]3(O)[C@@H]([C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@]2(O)[C@H]4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]2[C@@]13C ZINC000255201669 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@@H]4C5=C[C@H](OC)[C@@]6(O)C[C@H]([C@@H]5[C@H]6OC(=O)c5ccccc5)[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]41 ZINC000255201693 KD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H](OC(C)=O)[C@@]3(O)C[C@@]4(O[C@@H]4C(C)(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@]1(C)OC(=O)C(C)C ZINC000255201781 KD 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](O)CC[C@@]3(C)[C@@H]5C[C@@H](OC(C)=O)[C@H]4[C@@]21O ZINC000255201841 KD 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](O)CC[C@@]3(C)[C@@H]5C[C@@H](OC(C)=O)[C@H]4[C@@]21O ZINC000255201842 KD Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]34O[C@@]2(C)COC(=O)c2cccnc2[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COC(=O)C(C)C)[C@H]1OC(C)=O)[C@]4(C)O ZINC000255201844 KD Annotated Anodyne C[C@@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O)[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)C(=O)C1 ZINC000255201858 KD Annotated Anodyne C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5[C@H](O)C[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(C)CC[C@H]1C ZINC000255201873 KD Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)O[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000255201890 KD Annotated Anodyne C=C1[C@@H]2CC[C@@]3(C)[C@H]([C@@]4(O)[C@H](OC)O[C@@H](OC)[C@@H]4O)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@]12C ZINC000255201955 KD 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]3CC[C@@H](O)[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@]2(C)O[C@H]2[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@H]1OC ZINC000255201956 KD Annotated Mild CC1=CC(=O)OC[C@]2(O)[C@H]3C[C@H]3[C@]3(C)[C@@H]4C=C5[C@H]6C[C@H]6[C@]6(C)C(=O)[C@@]7(O)OC(=O)C(C)=C7[C@H]([C@@]47OC(=O)C(=C7C[C@@H]23)COC(=O)CCC(=O)OC1)[C@]56O ZINC000255201982 KD Annotated Anodyne CC1=C2[C@@H]3[C@]45OC(=O)C6=C4C[C@H]4[C@](O)(COC(=O)/C=C(\C)COC(=O)CCC(=O)OC6)[C@H]6C[C@H]6[C@]4(C)[C@@H]5C=C4[C@H]5C[C@H]5[C@](C)(C(=O)[C@@]2(O)OC1=O)[C@@]43O ZINC000255201983 KD Annotated Anodyne CO[C@H]1C=CO[C@H](C)[C@H]1O[C@H]1C[C@H](OC(C)=O)[C@H](O[C@H]2C[C@@H](OC)[C@H](OC(C)=O)[C@@H](C)O2)[C@@H](C)O1 ZINC000255201998 KD Annotated Anodyne CC1=C(C)[C@@](O)([C@@H]2O[C@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@](O)([C@@H]2C)[C@]43C)OC1=O ZINC000255202002 KD Annotated Mild C[C@H](CC/C=C(\CO)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[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]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000255202023 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@]2(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@@]3(O)[C@@H](OC(C)=O)[C@H]2[C@@]2(CO2)[C@@H]1O ZINC000255202098 KD Annotated Anodyne CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(C(C)(C)O)OC(=O)C[C@H]1[C@]3(C)O)[C@@H](OC(C)=O)[C@@]2(C)OC(C)=O ZINC000255202119 KD Annotated Anodyne COc1cc(C(=O)OC[C@H]2O[C@@H](O[C@@H]3C[C@H](O)C[C@@H]4CC[C@H]5[C@@H]6C[C@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@H]([C@H](C)[C@@H](O)CCC(C)C)[C@@]6(C)CC[C@@H]5[C@]43C)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC ZINC000255202183 KD 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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@]5(C)C[C@H](O)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@]5(C)CC[C@]43C)C2(C)C)[C@@H]1O ZINC000255202207 KD Annotated Anodyne C[C@@H]1C(=O)O[C@@H]2[C@H]3[C@@]4(C)[C@@H]5C(=O)[C@]67[C@@H]8[C@H]9OC(=O)[C@@H](C)[C@@H]9[C@@H](O)C[C@@]6(C)[C@](C)(C[C@H](O)[C@@H]12)[C@]37C(=O)[C@H]4[C@]58C ZINC000255202380 KD Annotated Anodyne CO[C@@H]1C=C2[C@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255202438 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4=CC=C5[C@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O ZINC000255202530 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5[C@@H]5O[C@@H]5[C@]57OC(=O)[C@@]8(CCC(C)(C)C[C@H]85)CC[C@]76C)C4(C)C)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255202533 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]3O[C@@H]3[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2CC(=O)[C@H]([C@H](C)[C@H]3CC(C)=C(CO)C(=O)O3)[C@@]12C ZINC000255202761 KD Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](OC[C@H]3O[C@@H](Oc4c(OC)cc([C@H]5OC[C@@H]6[C@H](c7cc(OC)c(O)c(OC)c7)OC[C@H]56)cc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O ZINC000255202777 KD Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](OC[C@H]3O[C@@H](Oc4c(OC)cc([C@H]5OC[C@@H]6[C@@H](c7cc(OC)c(O)c(OC)c7)OC[C@H]56)cc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O ZINC000255202778 KD Annotated Anodyne COc1cc(/C=C\C(=O)OC[C@@]2(O)CO[C@@H](OC[C@H]3O[C@@H](Oc4c(OC)cc([C@H]5OC[C@@H]6[C@H](c7cc(OC)c(O)c(OC)c7)OC[C@H]56)cc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O ZINC000255202779 KD Annotated Anodyne COc1cc(/C=C\C(=O)OC[C@@]2(O)CO[C@@H](OC[C@H]3O[C@@H](Oc4c(OC)cc([C@H]5OC[C@@H]6[C@@H](c7cc(OC)c(O)c(OC)c7)OC[C@H]56)cc4OC)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O ZINC000255202780 KD Annotated Anodyne CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255202802 KD Annotated Anodyne CC(=O)O[C@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255202803 KD Annotated Anodyne C=C(C)[C@]1(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]23[C@@H](OC(C)=O)[C@H](C[C@@H](OC(C)=O)[C@@H]2[C@]2(C)OC(=O)C[C@@H]12)[C@@](C)(OC(C)=O)[C@H]3OC(C)=O ZINC000255202925 KD Annotated Mild CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@@]5(O)[C@@H](OC(=O)[C@@](C)(O)[C@H](C)OC(C)=O)CC[C@@]3(C)[C@@H]5C[C@@H](O)[C@H]4[C@@]21O ZINC000255202962 KD 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)[C@@](C)(O)[C@H](C)OC(C)=O)CC[C@@]3(C)[C@@H]5C[C@@H](O)[C@H]4[C@@]21O ZINC000255202965 KD Annotated Anodyne CC(C)(O)[C@@H](O)/C=C/[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255202995 KD Annotated Anodyne CC1(C)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[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 ZINC000255203077 KD Annotated Anodyne CC(=O)NC[C@@H]1O[C@@H]2C[C@]3(C)O[C@@H]4C=C[C@@H]5O[C@@H]6C=C[C@@H]7O[C@H](/C=C/C=C\C=O)C=C[C@H]7O[C@H]6C[C@H]5O[C@H]4C[C@H]3O[C@H]2C[C@H]1O ZINC000255203089 KD Annotated Reactive 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]4CC5=CC[C@H]6C(=O)[C@H](c7ccoc7C)CC[C@@H]6[C@@]5(C)C[C@H]4O)O[C@@H]3C)C[C@H]2OC)O[C@@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255203119 KD Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@H]3CC4=CC[C@@H]5C(=O)[C@H](c6ccoc6C)CC[C@@H]5[C@]4(C)C[C@@H]3O)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)O1 ZINC000255203120 KD Annotated Anodyne C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@H]3C[C@H](O)[C@@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255203134 KD Annotated Anodyne C[C@@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@@H](O)[C@@H]4C(C)(C)[C@H](O[C@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@@]12C ZINC000255203135 KD Annotated Anodyne C=C(C)CCC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000255203211 KD Annotated Mild CCC(=O)O[C@H]1CC(=O)N([C@@H]2O[C@H](CO)[C@@H](OC(N)=O)[C@H](O)[C@H]2O)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C ZINC000255203235 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)C[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000255203295 KD Annotated Anodyne CC(=O)OC(C)(C)CC(=O)O[C@@H]1OC=C2[C@H]3OC(=O)[C@]4(C)[C@@H](C[C@]25[C@@H]1C[C@@H](O)[C@H]54)[C@@H]3OC(=O)[C@H](C)[C@H](C)O ZINC000255203500 KD Annotated Anodyne CC1=C(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@]5(C)CC(=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]12 ZINC000255204136 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]3O[C@@H]3[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2CC[C@H]([C@H](C)[C@H]3C[C@@](C)(O)[C@@](C)(O)C(=O)O3)[C@@]12C ZINC000255204251 KD Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000255204324 KD Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C)O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000255204325 KD Annotated Anodyne C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CCC[C@]12C ZINC000255204385 KD Annotated Mild CCCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)/C=C\C(COC)=C/[C@@H]3OC(=O)[C@H](C)[C@]3(O)[C@@H](OC(C)=O)[C@H]2[C@@]2(CO2)[C@@H]1OC(C)=O ZINC000255204389 KD Annotated Anodyne CCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@]2(O)[C@@H](CC(=O)C2(C)C)[C@](C)(O)[C@@H]2[C@@H](OC(C)=O)C[C@@H]3[C@@H](OC(C)=O)[C@]12[C@@H](OC(C)=O)[C@@]3(C)OC(C)=O ZINC000255204512 KD Annotated Anodyne C[C@@H]1C(=O)O[C@@H]2[C@@H]3[C@H]4[C@](C)(CC[C@]56C[C@]78OC(=O)C[C@H]7OC(C)(C)[C@@H]8C[C@H](O)[C@H]5C(=O)[C@@]4(O[C@H]12)O6)C(=O)[C@@H]3C ZINC000255204623 KD Annotated Anodyne C[C@@H]1C(=O)[C@]2(C)CC[C@@]34C[C@@]56OC(=O)C[C@@H]5OC(C)(C)[C@H]6C[C@@H](O)[C@@H]3C(=O)[C@]3(O[C@@H]5[C@@H](OC(=O)[C@@H]5C)[C@H]1[C@H]23)O4 ZINC000255204624 KD Annotated Anodyne C[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5OC(C)(C)[C@@H]6C[C@@H](O)[C@H]3C(=O)[C@@]3(O[C@@H]5[C@H](C)C(=O)O[C@@H]5[C@@H]1[C@@H]23)O4 ZINC000255204625 KD Annotated Anodyne C[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5OC(C)(C)[C@@H]6C[C@H](O)[C@H]3C(=O)[C@@]3(O[C@@H]5[C@H](C)C(=O)O[C@@H]5[C@@H]1[C@@H]23)O4 ZINC000255204626 KD Annotated Anodyne CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255204635 KD Annotated Anodyne CC(C)=CC/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255204806 KD Annotated Anodyne CC(=O)O[C@H]1C[C@]2(C)[C@@H]3[C@@H](CC[C@@H]2CC1=O)[C@@H]1C[C@@H]2O[C@](O)(CC[C@@H](C)CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)[C@@H]2[C@@]1(C)C[C@H]3O[C@@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000255205113 KD Annotated Anodyne C=C(C)[C@H](CC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C)OO ZINC000255205260 KD Annotated Reactive CC[C@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@]3(O)C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@](C)(O)COS(=O)(=O)O ZINC000255205369 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]([C@]6(C)CC[C@H]([C@](C)(O)CO)O6)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255205407 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]([C@]6(C)CC[C@H]([C@](C)(O)CO)O6)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255205408 KD Annotated Anodyne CC(C)(/C=C/C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)OO ZINC000255205417 KD Annotated Reactive C=C1[C@H]2C[C@H](O)C(C)(C)[C@@H]2CC[C@]2(C)[C@@H]1[C@H](O)C=C1[C@@H]3CC(C)(C)CC[C@]3(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]12C ZINC000255205424 KD Annotated Mild 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C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@@H]([C@H](C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(O)[C@@H]5[C@H](C=O)[C@@]4(O)C3)C[C@H]2OC)[C@H](O)[C@H]1OC ZINC000255206191 KD Annotated Mild CC(C)(O)/C=C\C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255206652 KD Annotated Anodyne CC(C)(O)/C=C/C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255206656 KD Annotated Anodyne CCN1C[C@]2(COC)C[C@H](O)[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C[C@@](OC(C)=O)([C@H]5[C@H]6OC(=O)c5ccc(OC)cc5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 ZINC000255206719 KD Annotated Anodyne C=C[C@](C)(CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O ZINC000255206747 KD Annotated Mild C[C@@H]1O[C@@H](O[C@@H]2O[C@H]([C@@H](C)[C@H]3CC[C@H]4C5=CC(=O)[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)CC[C@H]2C)[C@H](O)[C@H](O)[C@H]1O ZINC000255206771 KD Annotated Mild 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(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@]2(O)[C@]43C)C1 ZINC000255207040 KD Annotated Mild 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(O)CC=CC(=O)[C@]45C)[C@H]4CC[C@]2(O)[C@]43C)C1 ZINC000255207042 KD Annotated Mild CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC[C@H]2O[C@@H](OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1OC(C)=O ZINC000255207221 KD Annotated Anodyne CC(=O)O[C@H]1[C@@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)[C@]2(CO)[C@@H](O)C[C@]34C[C@]35CC[C@@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]5C(C)(C)C[C@@H]4[C@@]2(C)[C@@H]1O ZINC000255207274 KD Annotated Anodyne COC[C@]12CC[C@H](OC)[C@@]3(CN(C)C1)[C@H]1C[C@]4(O)[C@@H](OC)[C@@H](O)[C@](OC(C)=O)(C[C@H](OC)[C@H]23)[C@H]1[C@@H]4OC(=O)c1ccccc1 ZINC000255207285 KD Annotated Anodyne CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3[C@@]1(C)O ZINC000255207319 KD Annotated Anodyne CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O ZINC000255207320 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@H](O)[C@H]([C@H](C)CC[C@H](O)C(C)(C)O)[C@@]4(C)CC[C@]34C[C@@]43CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255207472 KD Annotated Anodyne CC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1C[C@@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2O[C@](C)(O)[C@@H](O)[C@@]3(CO3)[C@H]2O)O[C@@H]1C ZINC000255207480 KD Annotated Anodyne CC(C)C(=O)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255207482 KD Annotated Anodyne C[C@@H](CC(=O)C[C@](C)(O)C1=C[C@@H](O)[C@@]2(C)[C@]34O[C@H]3C[C@H]3C(C)(C)[C@@H](O)[C@H](O)C[C@]3(C)C4=CC(=O)[C@]12C)C(=O)O ZINC000255207500 KD Annotated Mild CC(C)[C@H](CCO[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)CC[C@@H](C)[C@H]1[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000255207501 KD Annotated Anodyne 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C[C@@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O)[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1 ZINC000255207535 KD Annotated Anodyne C[C@@H]1CO[C@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O)[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@H](O)C1 ZINC000255207536 KD Annotated Anodyne C[C@@H]1CO[C@]2(O[C@H]3C[C@@H]4[C@@H]5C[C@H](O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O[C@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1 ZINC000255207537 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C)O[C@@H](O[C@H]3C[C@H]4[C@@H]5C[C@@H]6O[C@]7(OC[C@H](C)C[C@@H]7O)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]4[C@@]4(C)CC[C@H](O)C[C@H]34)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255207538 KD Annotated Anodyne C[C@@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@H](O)C1 ZINC000255207539 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C)O[C@@H](O[C@H]3C[C@H]4[C@@H]5C[C@@H]6O[C@@]7(OC[C@H](C)C[C@@H]7O)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]4[C@@]4(C)CC[C@H](O)C[C@H]34)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255207540 KD Annotated Anodyne CC(=O)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)[C@H]5O[C@]5(CCO1)[C@@H]2O)[C@]3(C)[C@]41CO1 ZINC000255207574 KD Annotated Anodyne CC(=O)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)[C@H]5O[C@]5(CCO1)[C@H]2O)[C@]3(C)[C@]41CO1 ZINC000255207575 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](OC(N)=O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C ZINC000255207584 KD 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](O)[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 ZINC000255207585 KD Annotated Mild C/C=C\C(=O)O[C@@H]1[C@H]2[CH][C@H](OC)[C@H](OC)[C@H](OC)[C@H]2[C@H]2[C@H]([CH][C@@H]3OCO[C@@H]3[C@@H]2OC)C[C@@H](C)[C@@]1(C)O ZINC000255207670 KD Annotated Anodyne CCN1C[C@]2(C)CC[C@@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC)[C@@H](OC(C)=O)[C@H]24 ZINC000255207700 KD 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](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@@H]4[C@H](O)OC[C@@]14[C@H]32 ZINC000255207719 KD Annotated Anodyne C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@]12C ZINC000255207753 KD Annotated Mild C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@]12C ZINC000255207755 KD Annotated Mild CC(=O)O[C@H]1C[C@]2(C)[C@H]3[C@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@H]3CC[C@]2(O)C[C@H]1OC(C)=O ZINC000255208104 KD Annotated Anodyne CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2C[C@@H]3O[C@@]34[C@@H]3C[C@H]5O[C@]56[C@@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]3CC[C@]24C)C1 ZINC000255208181 KD Annotated Anodyne CCCC(=O)O[C@H]1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000255208232 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3C[C@@H](C)[C@@](C)(CC/C(C)=C/CO)[C@H]4CCC=C(C)[C@]34C)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255208480 KD Annotated Anodyne C=C(C)[C@]1(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]23[C@@H](OC(=O)CC)[C@H](C[C@@H](OC(C)=O)[C@@H]2[C@]2(C)OC(=O)C[C@@H]12)[C@@](C)(O)[C@H]3OC(C)=O 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CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]4C ZINC000255209139 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]4C ZINC000255209140 KD Annotated Anodyne CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56C[C@H]5O[C@H]5C(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 ZINC000255209157 KD Annotated Anodyne C=C1C(=O)O[C@]23C4=C5C(=O)[C@H](O)[C@@]6(C)[C@@H]7C[C@@H]7[C@@](O)(C[C@H]2[C@@]2(C)[C@@H]7C[C@@H]7[C@@](O)(COC(=O)/C(C)=C/C)[C@@H]2C[C@]13[C@@]5(C)C(=O)OC)[C@@]46O ZINC000255209210 KD Annotated Mild COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@@H]([C@@H](OC)[C@H]13)[C@H]4N(C)C2)[C@H]5[C@H]6OC(=O)c1ccccc1 ZINC000255209237 KD Annotated Anodyne COC[C@]12CC[C@H](OC)[C@]34[C@H]5C[C@@]6(O)[C@@H](OC)[C@H](O)[C@@](OC(C)=O)([C@H]([C@@H](OC)[C@@H]13)[C@@H]4N(C)C2)[C@@H]5[C@H]6OC(=O)c1ccccc1 ZINC000255209238 KD Annotated Anodyne CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@@]46CC[C@H](C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)[C@H]2OC(C)=O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255209243 KD Annotated Anodyne CC(C)=C[C@H]1C[C@](C)(O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 ZINC000255209295 KD Annotated Anodyne CC(C)=C[C@H]1C[C@](C)(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 ZINC000255209296 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2C[C@@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O[C@H]5CC[C@H](O)[C@@H](C)O5)C(=O)C[C@](C)(O)C[C@]4(O)C=C3)O[C@H](C)[C@H]2O)CC[C@@H]1O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1 ZINC000255209318 KD Annotated Mild CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]6(OC(=O)[C@H](C)[C@H]6C)[C@@H](O)[C@](C)(O)[C@H]54)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000255209517 KD Annotated Anodyne CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@H](O)C[C@H](OC(C)=O)[C@]12C ZINC000255209523 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2[C@H](C)[C@H](O)C[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)CC/C(C)=C\[C@H]2OC(=O)[C@@]3(C)O[C@]213 ZINC000255209524 KD Annotated Anodyne CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255209546 KD 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(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]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000255209595 KD Annotated Anodyne C[C@@H]1CO[C@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1 ZINC000255209599 KD Annotated Anodyne C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12OC[C@H](C)C[C@@H]2O ZINC000255209600 KD Annotated Anodyne C[C@@H]1CO[C@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@H](O)C1 ZINC000255209601 KD Annotated Anodyne C[C@@H]1CO[C@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@H](O)C1 ZINC000255209602 KD Annotated Anodyne C[C@@H]1CO[C@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1 ZINC000255209603 KD Annotated Anodyne C[C@@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@H](O)C1 ZINC000255209604 KD Annotated Anodyne C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12OC[C@H](C)C[C@@H]2O ZINC000255209605 KD 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]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@](O)(C(C)=O)CC[C@]76O)C5)O[C@@H]4C)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255209633 KD 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](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@@]7(O)CC[C@]6(O)C(C)=O)C5)O[C@H]4C)C[C@H]3O)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255209634 KD Annotated Anodyne C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H]2CCC[C@@](O)(C(=O)/C=C/C=C/C(=O)N[C@@H](CCCNC(C)=N)C(=O)O)O2)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000255209647 KD Annotated Mild C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@H]3[C@@H]([C@]5(C)C[C@H](O)[C@@H](O)C(C)(C)O5)CC[C@]34C)C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000255209650 KD 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]6OC[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H]2O)C(C)(C)[C@@H]5CC[C@@H]4[C@]1(C)[C@H]3O ZINC000255209771 KD 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]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 ZINC000255209772 KD Annotated Anodyne CC(C)[C@@]1([C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)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 ZINC000255209887 KD Annotated Anodyne C[C@H](CC(=O)CC(C)(C)O)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3C[C@@H](O)C4=C(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 ZINC000255210041 KD Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3C[C@@H](C)[C@](O)(/C=C/[C@@H](C)O)C(C)(C)C3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000255210353 KD Annotated Anodyne COc1cc(/C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3C[C@@H](C)[C@](O)(/C=C/[C@@H](C)O)C(C)(C)C3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000255210354 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000255210374 KD Annotated Anodyne C=C(CC[C@@H](C)[C@H]1[C@H](O[C@@H]2O[C@@H]([C@H](O)COC)[C@H](O[C@@H]3O[C@@H]([C@H](O)COC)[C@H](O)[C@H]3O)[C@H]2O)CC2=C3[C@@H](O)[C@@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000255210485 KD Annotated Mild C=C(CC[C@@H](C)[C@H]1[C@H](O[C@@H]2O[C@@H]([C@H](O)COC)[C@H](O[C@@H]3O[C@@H]([C@H](O)COC)[C@H](O)[C@H]3O)[C@H]2O)CC2=C3[C@@H](O)[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000255210489 KD Annotated Mild COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@@]3(C[C@@]3(O)[C@@H]6CN7C[C@@H](C)CC[C@H]7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]53O)O[C@@]24O)cc1OC ZINC000255210566 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OCc1ccccc1 ZINC000255210617 KD Annotated Anodyne COC(=O)[C@H]1[C@@H](C)O[C@H]2[C@H](C)[C@@H](O)[C@@H]3O[C@]12O[C@H]([C@@H](C)/C=C(C)/C=C/C(=O)C1=C(O)CNC1=O)[C@H]3C ZINC000255210619 KD Annotated Mild Cc1cc(O)c(-c2cc(=O)c3c(C)cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3o2)c(CC(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)c2O)c1 ZINC000255210820 KD Annotated Anodyne C/C(=C/CC[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3C=C[C@@H]4[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)C(=O)C[C@]12C)CO ZINC000255210858 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)[C@@](C)(C6=CC(=O)O[C@]6(C)OC)CC[C@@H]5[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1 ZINC000255210862 KD Annotated Anodyne CCC(=O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C[C@H]4O[C@H]4/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 ZINC000255210997 KD Annotated Mild C=C1[C@H]2CC[C@@H]3[C@](CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@]34C)(C2)[C@H]1O ZINC000255211535 KD Annotated Mild CC(C)=C[C@@H]1C[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](CO)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@H]4CC[C@]23C)C(=O)O1 ZINC000255211543 KD Annotated Anodyne CC(C)=C[C@H]1C[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](CO)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@H]4CC[C@]23C)C(=O)O1 ZINC000255211544 KD Annotated Anodyne CC(C)=C[C@@H]1C[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](CO)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)C(=O)O1 ZINC000255211545 KD Annotated Anodyne CC(C)=C[C@H]1C[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](CO)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)C(=O)O1 ZINC000255211546 KD Annotated Anodyne C/C=C(/C)C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]2(C)[C@@H]3C[C@@]4(O)C5=C(C6=C(C)C(=O)O[C@]6(O)[C@H](O)[C@@]5(C)[C@@H]5C[C@@H]54)[C@@]34OC(=O)C(COC(C)=O)=C4C[C@@H]12 ZINC000255211549 KD 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]4[C@H](O)C=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000255211555 KD Annotated Mild CC(C)(O)[C@H]1CO[C@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@@H](O[C@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]5C(C)(C)[C@H](O[C@H]6OC[C@@H](O)[C@@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@@]23C)C1 ZINC000255211568 KD Annotated Anodyne CC(C)(O)[C@H]1CO[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)C1 ZINC000255211569 KD Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@@](C)([C@@H](OC(=O)CO)/C=C\C(CCl)=C/[C@@H]3OC(=O)[C@H](C)[C@]31O)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@]21CO1 ZINC000255211586 KD Annotated Reactive CC1(C)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@]23OC[C@@]4(CC[C@](C)(C=O)C[C@H]42)[C@H](O)C[C@]31C ZINC000255211591 KD Annotated Mild CC[C@@]12C[C@@H]3[C@](C)([C@@H](OC(C)=O)c4ccoc4)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(O)[C@]3(O1)[C@H](O2)[C@@]1(OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)C[C@@]1(O)[C@@]4(C)[C@H]2[C@@H](OC(C)=O)C(=O)OC ZINC000255211646 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@H]4[C@@]5(O)CC[C@H](c6ccc(=O)oc6)[C@@]5(C)[C@H](O)C[C@]4(O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O ZINC000255211660 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@H]4[C@@]5(O)CC[C@H](c6ccc(=O)oc6)[C@@]5(C)[C@H](O)C[C@]4(O)[C@@]3(C)CC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000255211661 KD Annotated Anodyne C=C(C)[C@]1(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]23[C@@H](OC(C)=O)[C@H](CC[C@@H]2[C@]2(C)OC(=O)C[C@H]21)[C@@](C)(OC(C)=O)[C@H]3OC(C)=O ZINC000255211702 KD Annotated Mild CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@@]4(C)C(=O)CC[C@@H]4C(C)=O)C(=O)C=C[C@@]3(O)C2)O[C@H](C)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255211728 KD Annotated Mild 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CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO ZINC000255211738 KD Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(/C)[C@H](O)[C@@H](C)/C=C(/C)C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO ZINC000255211739 KD Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(/C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000255211740 KD Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(/C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000255211741 KD Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(/C)C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO ZINC000255211742 KD Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(/C)[C@H](O)[C@@H](C)/C=C(/C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000255211743 KD 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[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 ZINC000255211799 KD Annotated Anodyne CC(C)=CCC[C@@](O)(CO)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255211800 KD Annotated Mild 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CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OC[C@H](O)/C(C)=C/C(=O)OC[C@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000255212203 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OC[C@H](O)/C(C)=C/C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000255212204 KD Annotated Anodyne CC(C)CC(=O)C[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](C(=O)O)[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(=O)O)(C(=O)O)[C@@H]1CC3 ZINC000255212213 KD Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(/C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)OC([C@H](O)CO)[C@H](O)CO ZINC000255212451 KD Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(/C)[C@H](O)[C@@H](C)/C=C(/C)C(=O)OC([C@H](O)CO)[C@H](O)CO ZINC000255212452 KD Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(/C)C(=O)OC([C@H](O)CO)[C@H](O)CO ZINC000255212453 KD Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)OC([C@H](O)CO)[C@H](O)CO ZINC000255212454 KD Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255212469 KD Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255212470 KD Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255212471 KD Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@@]2(C)[C@]2(C)CC[C@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255212472 KD Annotated Anodyne CO[C@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@@](C)(CO)[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]4O)CC[C@@]3(C)[C@H]12 ZINC000255212473 KD Annotated Anodyne CO[C@@H]1C=C2[C@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255212474 KD Annotated Anodyne CO[C@@H]1C=C2[C@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255212475 KD Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255212476 KD Annotated Anodyne CC[C@H](CC[C@@H](C)[C@H]1[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000255212503 KD Annotated Anodyne CC1(C)CC[C@]2(CO)[C@@H](O)C[C@]3(C)C(=CC=C4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[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@]43C)[C@H]2C1 ZINC000255212796 KD 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]4CC5=CC[C@H]6C(=O)[C@@H](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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255212826 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]4(C)[C@@H]3CC[C@H]3[C@@H]5[C@@](C)(O)C[C@@H](C=C(C)C)O[C@@]56C[C@]34CO6)C2(C)C)OC[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O ZINC000255212851 KD Annotated Anodyne CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3CC[C@@]4(C)C(=CC[C@@]5(O)[C@@H]4C[C@@H](O)[C@]4(C)[C@](O)(C(C)=O)CC[C@]45O)C3)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255213013 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](O)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255213014 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255213018 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255213019 KD Annotated Anodyne CCC(=O)O[C@H]1CC(=O)O[C@@H](C)C/C=C/C=C/[C@@H](O)[C@@H](C)C[C@H](CC=O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H]1OC ZINC000255213021 KD Annotated Mild CC1=CC(=O)[C@@]2(O)[C@@](O)(C1)[C@H](O[C@H]1CC[C@H](N)[C@H](C)O1)C[C@]13O[C@@]12C(=O)c1ccc([C@H]2CC[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O2)c(O)c1C3=O ZINC000255213216 KD Annotated Mild C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H](O)[C@@]13O[C@H](C(=C)[C@H](Cl)[C@@H]1OC(=O)[C@@H]3C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000255213344 KD Annotated Reactive CO[C@H]1[C@H](COS(=O)(=O)O)O[C@@H](O[C@H](CC[C@@H](C)[C@H]2[C@@H](O)[C@H](O)[C@H]3[C@]4(O)C[C@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@@H]1O ZINC000255213481 KD Annotated Anodyne CO[C@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O[C@@H](CC[C@@H](C)[C@H]2[C@@H](O)[C@@H](O)[C@H]3[C@]4(O)C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@@H]1O ZINC000255213487 KD Annotated Anodyne CC(=O)O[C@H]1CC2=C(C[C@]34CC[C@]5(C)C(=O)[C@@H](C)[C@H]6[C@@H]5[C@](O[C@H]5[C@@H]6OC(=O)[C@]5(C)O)(O3)C(=O)[C@H]14)[C@@H](CC(=O)O)OC2(C)C ZINC000255213509 KD Annotated Anodyne CCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](O)C[C@@H](O)[C@@H](C)[C@H]2[C@@H](OC(C)=O)[C@@]23O[C@]2(C)C(=O)O[C@@H]3/C=C(/C)[C@H]1OC(C)=O ZINC000255213542 KD Annotated Anodyne CC[C@H](C)C[C@H](C)C[C@H](C)[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO ZINC000255213561 KD Annotated Anodyne C=C1/C=C/[C@@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC[C@@]3(CO3)[C@H]2[C@@H](OC(C)=O)[C@@]2(O)[C@H](C)C(=O)O[C@@H]2[C@@H]1Cl ZINC000255213885 KD Annotated Reactive C=C1/C=C\[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)CC[C@@]3(CO3)[C@@H]2[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000255213887 KD Annotated Reactive 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\CCCCC ZINC000255213903 KD Annotated Mild 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/CCCCC ZINC000255213905 KD Annotated Mild CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@]5([C@H](C)O)OCC[C@]6(O[C@H]6C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5O ZINC000255213918 KD Annotated Anodyne C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255213998 KD Annotated Mild C[C@@H](CC[C@]1(O)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255213999 KD Annotated Mild CC(C)[C@](O)(CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]1CC3)[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255214073 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O[C@H]4C[C@H](O)[C@H](O[C@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@@](O)(C(C)=O)[C@@]12C ZINC000255214095 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]56CO[C@]7(COC(=O)C7)[C@H]5CC[C@]6(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O ZINC000255214142 KD Annotated Mild CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]56CO[C@@]7(COC(=O)C7)[C@H]5CC[C@]6(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O ZINC000255214143 KD 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@@H](C)[C@@H](O)C(=O)OC[C@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000255214167 KD Annotated Anodyne C=C(C)[C@@]1(O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]23[C@@H]([C@@H](OC(C)=O)C[C@H]([C@H]2OC(=O)CC)[C@](C)(OC(C)=O)[C@@H]3OC(C)=O)[C@@]2(C)OC(=O)C[C@@H]21 ZINC000255214168 KD Annotated Mild C=C(C)[C@]1(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]23[C@@H](OC(=O)CC)[C@H](C[C@@H](OC(C)=O)[C@@H]2[C@]2(C)OC(=O)C[C@@H]12)[C@@](C)(OC(C)=O)[C@H]3OC(C)=O ZINC000255214169 KD Annotated Mild CC1=C(C)[C@@H]([C@@H]2O[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O ZINC000255214173 KD Annotated Mild CC1=C(C)[C@H]([C@H]2O[C@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@](O)([C@@H]2C)[C@]43C)OC1=O ZINC000255214174 KD Annotated Mild CC1=C(C)[C@@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O ZINC000255214175 KD Annotated Mild C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@]34C)C2(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O ZINC000255214178 KD 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(=O)[C@]3(O)O[C@H]([C@H](O)C(C)(C)O)C[C@@H](C)[C@@H]3[C@@]12C ZINC000255214205 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](C)[C@](C)([C@@H]2C[C@H]3C[C@H](O)O[C@H]3O2)[C@H]2C[C@@H](O)C[C@]3(CO3)[C@]12COC(=O)C[C@H](C)OC(=O)C[C@H](C)OC(=O)C[C@H](C)O ZINC000255214207 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](C)[C@](C)([C@@H]2C[C@H]3C[C@@H](O)O[C@H]3O2)[C@H]2C[C@@H](O)C[C@]3(CO3)[C@]12COC(=O)C[C@H](C)OC(=O)C[C@H](C)OC(=O)C[C@H](C)O ZINC000255214208 KD Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]23CO[C@](OC)(C(=O)OC)[C@H]2[C@@]2(C)[C@H](O[C@]4(C)[C@H]5C[C@H](O[C@@H]6OC=C[C@@]65OC(C)=O)[C@]24O)[C@@H]2OC[C@@]1(C)[C@H]23 ZINC000255214238 KD Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1C(=O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000255214370 KD Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1C(=O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000255214371 KD 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)C=C[C@@H]1[C@@]2(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@](C)(C(=O)O)[C@@H]2CC[C@]13C ZINC000255214383 KD 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](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](C)O2)[C@@H](C)O1 ZINC000255214403 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)O[C@@H]6CO[C@]7(C)OC=C(CC[C@@H]5[C@@]4(C)C[C@H]3O)[C@H]67)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1 ZINC000255214404 KD Annotated Anodyne CO[C@@H]1C[C@@H](O[C@H]2[C@H](C)O[C@H](O[C@@H]3CC4=CC[C@@H]5C(=O)O[C@@H]6CO[C@]7(C)OC=C(CC[C@@H]5[C@@]4(C)C[C@H]3O)[C@H]67)C[C@H]2OC)O[C@@H](C)[C@@H]1O[C@H]1C[C@@H](OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1 ZINC000255214405 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)O[C@@H]6CO[C@]7(C)OC=C(CC[C@@H]5[C@@]4(C)C[C@H]3O)[C@H]67)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)O1 ZINC000255214406 KD 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](OC)[C@@H](O[C@H]2C[C@H](OC)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@H](C)O1 ZINC000255214407 KD Annotated Anodyne CC[C@H](O)CC(=O)O[C@H]1[C@H](O)C[C@]2(C)[C@H]3[C@H](O)C(=O)[C@@]4(C)[C@H]([C@@H]3CC[C@H]2[C@H]1OC(C)=O)[C@H](O)C[C@@H]4/C(C)=C/CC(N)=O ZINC000255214416 KD Annotated Anodyne C[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@H]4C=CC5=C6C[C@](C)(CO)CC[C@@]6(CO)[C@H](O)C[C@]5(C)[C@@]4(C)CC[C@H]3[C@]2(C)CO)[C@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O ZINC000255214431 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]4[C@]5(C)C[C@H](O)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@]5(C)CC[C@]43C)C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255214457 KD 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]4[C@@H](OC)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)C[C@@H](O)[C@]76O)C5)O[C@@H]4C)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255214482 KD Annotated Anodyne CNc1ccccc1C(=O)O[C@H]1C[C@]2(C)[C@@H](O)C[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C[C@@]1(C)C=O ZINC000255214508 KD 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)C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@]4(C)[C@H]3CC[C@@]21C ZINC000255214525 KD 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]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)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255214629 KD 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]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]4O)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@@H]1O ZINC000255214630 KD 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]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)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255214631 KD 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]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)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255214632 KD 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]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)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255214633 KD Annotated Anodyne CC[C@@]12C[C@@H]3[C@](C)([C@@H](OC(C)=O)c4ccoc4)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(O)[C@]3(O1)[C@H](O2)[C@@]1(OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)C[C@@]1(O)[C@@]4(C)[C@H]2[C@@H](O)C(=O)OC ZINC000255214661 KD 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(C)C)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000255214721 KD Annotated Mild C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC[C@]57OC[C@@]8(CCC(C)(C)C[C@H]85)[C@H](O)C[C@]76C)C4(C)C)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255214738 KD Annotated Anodyne C[C@@H]1O[C@@H](Oc2ccc([C@@H]3CC(=O)NCCCN(C(=O)/C=C/c4ccccc4)CCCCN3)cc2)[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O ZINC000255214754 KD Annotated Anodyne C[C@@H]1O[C@@H](Oc2ccc([C@@H]3CC(=O)NCCCN(C(=O)/C=C\c4ccccc4)CCCCN3)cc2)[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O ZINC000255214755 KD Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)C4=C[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@@]21C)OS(=O)(=O)O ZINC000255214782 KD Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@]3(O)C[C@@H](O)C4=C[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O ZINC000255214783 KD Annotated Anodyne CC1=C(C)[C@]2(OC1=O)C(=O)[C@@H](CO)[C@H]1CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4C[C@@]2(O)[C@@]31C ZINC000255214832 KD Annotated Mild CC(C)[C@@H](/C=C/[C@@H](C)[C@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000255214884 KD Annotated Anodyne CC(=O)[C@@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5[C@@H]6C[C@@]4(O)[C@@]3(C)[C@@]5(CC[C@]6(C)O)COC(=O)/C=C(/CCO1)[C@H]2O ZINC000255214895 KD 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](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](O)[C@H](O)[C@@H](C)O1 ZINC000255215238 KD Annotated Anodyne C[C@H](CO)/C(=C\CO)CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2C3=CC(=O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@@]21C ZINC000255215282 KD Annotated Mild CO[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@H](O)C[C@@]4(O)[C@@H]5[C@@H](O)C[C@H]([C@H](C)/C=C/[C@H](O)C(C)C)[C@@]5(C)CC[C@H]34)[C@H]2O)OC[C@@H](O)[C@@H]1O ZINC000255215325 KD 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@]2(C)CC[C@@H]2C(C)(C)[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)C[C@@]21C ZINC000255215554 KD Annotated Anodyne C=C(CC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)C4=C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5OC)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO ZINC000255215621 KD Annotated Mild CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]4C ZINC000255216339 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(=O)[C@@H](C)[C@@H](C)c4ncccc4C(=O)OC[C@@]4(C)O[C@]1([C@H]3C)[C@@H](OC(C)=O)[C@H]4C(=O)[C@@H]2OC(C)=O ZINC000255216349 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]4C ZINC000255216357 KD Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O)C[C@]12C ZINC000255216849 KD Annotated Anodyne CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@@H](O)C[C@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C ZINC000255216853 KD Annotated Anodyne CC(C)=CCC[C@](C)(O[C@H]1O[C@H](CO[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000255216858 KD Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000255216863 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@@]3(C)[C@@H](C[C@H](O)[C@@H]3[C@@]3(C)CC[C@@H](C(C)(C)O)O3)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@H]1OC(C)=O ZINC000255216869 KD Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@@H](C(=O)[C@H](OC(C)=O)[C@H]3C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@@]32C)[C@H]2[C@@H](O)[C@@H]3[C@H]([C@H](C)C=C4OC(=O)[C@@](C)(O)[C@@]43C)[C@@]2(C)[C@H]1OC(C)=O ZINC000255217614 KD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@@H](C(=O)[C@H](OC(C)=O)[C@H]3C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2[C@@H](O)[C@@H]3[C@H]([C@H](C)C=C4OC(=O)[C@@](C)(O)[C@@]43C)[C@@]2(C)[C@H]1OC(C)=O ZINC000255217619 KD Annotated Anodyne C[C@@H]1[C@H]2C3=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)[C@]1(C)CC[C@H]2C(C)(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]2(C)[C@H]1CC3=O ZINC000255217731 KD Annotated Mild CC(C)/C(=C\CO)CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2C3=C[C@@H](O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C ZINC000255217807 KD Annotated Anodyne COC[C@]12CN(C)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@@H]3OC(C)(C)O[C@@]34[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000255217969 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3O[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)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255217989 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@@]35OC[C@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@@]45C)C2(C)C)[C@@H](O[C@H]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@H](O)[C@H]1O ZINC000255217990 KD Annotated Anodyne CC1=CC[C@@H]([C@H](C)[C@H]2CC[C@]3(C)[C@@H]4CC[C@@H]5[C@](C)(C(=O)O)[C@@H](O[C@H]6O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)OC1=O ZINC000255218014 KD Annotated Anodyne CC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@](C)(C(=O)O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)OC1=O ZINC000255218015 KD Annotated Anodyne C=C1[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)[C@H](C4=C[C@@H](O)OC4=O)OC(=O)[C@@H](O)[C@]13O[C@H]1[C@@H](OC(=O)C(C)C)[C@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@@]21C ZINC000255218022 KD Annotated Mild C=C1C[C@H](OC(=O)Cc2ccc(O)cc2)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@@H](O[C@H]3O[C@@H](COC(=O)Cc4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]12 ZINC000255218023 KD Annotated Mild C[C@H]([C@@H]1CCC(C)(C)O1)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255218041 KD Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H]2OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]14COC(C)=O)[C@@]2(C)O ZINC000255218050 KD Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H]2OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]14COC(C)=O)[C@@]2(C)O ZINC000255218051 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](O)[C@]4(C)[C@](O)([C@H](C)O)CC[C@]54O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O ZINC000255218081 KD Annotated Anodyne C=C1[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)[C@H](C4=C[C@@H](O)OC4=O)OC(=O)[C@@H](O)[C@]13O[C@H]1[C@@H](OC(=O)[C@H](C)CC)[C@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@@]21C ZINC000255218117 KD Annotated Mild CC(C)[C@@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@@]21C)COS(=O)(=O)O ZINC000255218141 KD Annotated Anodyne C[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](O)[C@]3(C)[C@](O)([C@H](C)O)CC[C@]43O)C2)C[C@H](O)[C@@H]1O ZINC000255218172 KD Annotated Anodyne CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@H]1OC1(C)C ZINC000255218187 KD Annotated Anodyne C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)C[C@@]3(O)O[C@]4(C)COC(=O)[C@H]3[C@@H]42)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000255218220 KD Annotated Mild CC(C)(O)[C@H]1O[C@@]23O[C@@H]1C[C@@H](CO)[C@@H]2[C@@]1(C)[C@H](O)C[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255218234 KD Annotated Anodyne CC(C)(O)[C@H]1O[C@@]23O[C@@H]1C[C@@H](CO)[C@H]2[C@@]1(C)[C@H](O)C[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@@H]4[C@]1(C)[C@H]3O ZINC000255218235 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@]23O)[C@@]2(C)CC[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C12 ZINC000255218238 KD Annotated Anodyne CC(=O)C1=CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000255218289 KD Annotated Mild CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC=C3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000255218290 KD Annotated Anodyne CO[C@@H]1[C@H](O[C@@H]2CO[C@@H](O[C@@H]3[C@@H](O)[C@H](O)CO[C@H]3N3C(=O)/C(=C(O)/C=C/C=C/C=C/C=C/C=C(Cl)/C=C/C=C\C=C\[C@@H]4O[C@H](C)C[C@@H]4Cl)C(=O)[C@@H]3CC(N)=O)[C@@H](O)[C@@H]2O)O[C@H](C)[C@H]1O ZINC000255218497 KD Annotated Reactive CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](O)[C@]4(C)[C@](O)([C@H](C)O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1 ZINC000255218614 KD Annotated Anodyne COC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000255218623 KD Annotated Anodyne COC(=O)[C@@](O)(c1cc2c(c3oc([C@]4(C)O[C@@H]4C)cc(=O)c13)C(=O)c1c(ccc([C@H]3C[C@](C)(N)[C@H](O[C@@H]4C[C@H](OC)[C@H](O)[C@@H](C)O4)[C@H](C)O3)c1O)C2=O)[C@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@@H]1O ZINC000255218645 KD Annotated Clean CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@]1(C)C(=C[C@@H]3O)C[C@@H](O)C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255218648 KD Annotated Anodyne C=C(C)/C=C/[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=Cc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000255218656 KD Annotated Mild C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)C/C=C/C(C)(C)OO)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000255218803 KD Annotated Reactive C=C1C[C@](O)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCC/C=C/C=C/C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000255218823 KD Annotated Mild CC(=O)O[C@@H]1[C@H](O[C@@H]2CC[C@]34C[C@]35CC[C@@]3(C)[C@H]([C@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@@H]4C2(C)C)OC[C@@H](OC(C)=O)[C@@H]1O ZINC000255218841 KD Annotated Anodyne CC(=O)O[C@H]1CO[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@H](OC(C)=O)[C@@H]1O ZINC000255218842 KD Annotated Anodyne CC(C)=CCC[C@@](O)(CO)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255218867 KD Annotated Anodyne C=C1/C=C\[C@@H](OC(C)=O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@]3(CO3)[C@@H]2[C@@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000255218877 KD Annotated Reactive 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C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000255220693 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@]43C)[C@]3(C)CC[C@@H](O)C(C)(C)[C@@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000255220694 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@H]4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000255220695 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000255220696 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@]43C)[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000255220697 KD 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]4[C@H](O)[C@@H](O)[C@]4(C)[C@@H](C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255220788 KD Annotated Anodyne C/C(=C\C[C@H]1O[C@H]2C[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@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255220791 KD Annotated Anodyne CC(C)=C[C@H]1C[C@](C)(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 ZINC000255220885 KD Annotated Anodyne C=C1[C@H](OC(=O)c2ccccc2)[C@H]2[C@@H](OC(C)=O)[C@](C)(O)[C@H](O)[C@]2(OC(C)=O)C(=O)[C@@H](C)[C@@H]2O[C@@H]2C(C)(C)C(=O)[C@H](O)[C@@H]1OC(=O)c1ccccc1 ZINC000255220936 KD Annotated Mild C=C1[C@H](OC(=O)c2ccccc2)[C@@H](O)C(=O)C(C)(C)[C@@H]2O[C@H]2[C@@H](C)C(=O)[C@]2(OC(C)=O)[C@@H]([C@H]1OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@](C)(O)[C@@H]2O ZINC000255220937 KD Annotated Mild CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]3(O)C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255220955 KD Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](COC(=O)/C=C/c3ccc(O)cc3)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H]2O)ccc1O ZINC000255220957 KD Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)O[C@H](CO)[C@@H](O)[C@H](O)CO ZINC000255220965 KD Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(/C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)O[C@H](CO)[C@H](O)[C@H](O)CO ZINC000255220966 KD Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)O[C@H](CO)[C@H](O)[C@H](O)CO ZINC000255220967 KD Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(/C)[C@H](O)[C@@H](C)/C=C(/C)C(=O)O[C@H](CO)[C@H](O)[C@H](O)CO ZINC000255220968 KD Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(/C)C(=O)O[C@H](CO)[C@@H](O)[C@H](O)CO ZINC000255220969 KD Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(/C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)O[C@H](CO)[C@@H](O)[C@H](O)CO ZINC000255220970 KD Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(/C)C(=O)O[C@H](CO)[C@H](O)[C@H](O)CO ZINC000255220971 KD Annotated Anodyne CC[C@H](C)C[C@@H](C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(/C)[C@H](O)[C@@H](C)/C=C(/C)C(=O)O[C@H](CO)[C@@H](O)[C@H](O)CO ZINC000255220972 KD Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@]2(O)[C@@H](C[C@]34O[C@@]5(O)[C@@H](OC(C)=O)CC[C@@]3(C)[C@@H]5C[C@@H](O)[C@@H]24)[C@@H]2CN3C[C@@H](C)CC[C@H]3[C@@](C)(O)[C@H]21 ZINC000255220991 KD Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1CN2CCC[C@H]2[C@H]1COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000255220995 KD Annotated Anodyne COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C([C@H](C)CC(=O)[C@H](C)C(C)C)=C(O)C(=O)[C@H]43)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000255221006 KD Annotated Mild CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000255221035 KD Annotated Anodyne CO[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@H](C2)[C@@H](O)C[C@@]2(O)[C@@H]4[C@@H](O)[C@H](O)[C@H]([C@H](C)CCC[C@H](C)CO)[C@@]4(C)CC[C@H]32)OC[C@@H](O)[C@@H]1O ZINC000255221043 KD Annotated Anodyne CO[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](C2)[C@H](O)C[C@@]2(O)[C@@H]4[C@@H](O)[C@H](O)[C@H]([C@H](C)CCC[C@H](C)CO)[C@@]4(C)CC[C@@H]23)OC[C@@H](O)[C@@H]1O ZINC000255221044 KD Annotated Anodyne CO[C@@H]1C(=O)C(C(C)=O)=C(O)[C@@]2(O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cccc(O)c4c3O)C[C@@H]12 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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)[C@@](C)(O)CC)CC[C@@]3(C)[C@@H]5C[C@@H](O)[C@H]4[C@]21O ZINC000255221451 KD 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)[C@@](C)(O)CC)CC[C@@]3(C)[C@@H]5C[C@@H](O)[C@H]4[C@@]21O ZINC000255221452 KD Annotated Anodyne CC1=C(CCc2ccoc2)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]2CC1 ZINC000255221466 KD Annotated Anodyne CC1=C(CCc2ccoc2)[C@]2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)C(C)(C)[C@H]2CC1 ZINC000255221467 KD Annotated Anodyne CC1=C(CCc2ccoc2)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@H]2CC1 ZINC000255221468 KD Annotated Anodyne CCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(CCl)\C=C/[C@H]2OC(C)=O)OC(=O)[C@@H]3C)[C@]1(C)O ZINC000255221501 KD Annotated Reactive 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=O)CC[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255221518 KD Annotated Mild CC(=O)O[C@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@]23C[C@]23CC[C@]4(C)C(=O)[C@@H](C)[C@H]5[C@@H]4[C@](O[C@H]4[C@@H]5OC(=O)[C@]4(C)O)(O2)C(=O)[C@H]13 ZINC000255221574 KD Annotated Anodyne COC(=O)/C(C)=C1\C(=O)[C@@H](O)[C@@]2(C)C3=C([C@@H](O)[C@H]4[C@@]5(OC(=O)C6=C5C[C@H]5[C@@]4(C)[C@H]4C[C@H]4[C@]5(O)COC(=O)/C(C)=C/COC(=O)CCC(=O)OC6)[C@@H]31)[C@@H]1C[C@@H]12 ZINC000255221761 KD Annotated Mild COC(=O)/C(C)=C1/C(=O)[C@@H](O)[C@@]2(C)C3=C([C@@H](O)[C@H]4[C@@]5(OC(=O)C6=C5C[C@H]5[C@@]4(C)[C@H]4C[C@H]4[C@]5(O)COC(=O)/C(C)=C/COC(=O)CCC(=O)OC6)[C@@H]31)[C@@H]1C[C@@H]12 ZINC000255221762 KD Annotated Mild 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CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O[C@@H](CC[C@@H](C)[C@H]3C[C@H](O)[C@H]4[C@]5(O)C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)C(C)C)O[C@H](CO)[C@H]2O)[C@H](O)[C@H]1O ZINC000255221896 KD Annotated Anodyne CC/C=C\C=C/C(=O)N/C=C/C[C@H]1C[C@H]2C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)C[C@H](Cc3cccc(O)c3C(=O)O1)O2 ZINC000255221918 KD 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]2[C@H](O[C@@H](C[C@H](C)O)O[C@H](C)[C@H]3O[C@@H]([C@H](C)CO)C(=O)N23)[C@H](C)O1 ZINC000255221929 KD Annotated Clean CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@]3(C)[C@H]4CC(C)(C)[C@@H]5C[C@H](O[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]56C[C@]46C[C@H](O)[C@@]23CO)O1 ZINC000255221933 KD Annotated Anodyne CC(=O)OC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255221967 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]3O[C@@H]3[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2CC(=O)[C@H]([C@H](C)[C@H](O)CC3=C(C)C(=O)OC3)[C@@]12C ZINC000255221976 KD Annotated Anodyne CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@H](C=C(O[C@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000255221978 KD Annotated Mild CO[C@@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@]4(O)[C@H](CC[C@]5(C)[C@@H]([C@H](C)CC[C@H](CCO)C(C)C)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]45)[C@@]3(C)CC2)OC[C@@H](O)[C@H]1O ZINC000255222015 KD Annotated Anodyne CO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]([C@H](C)CC[C@H](CCO)C(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O ZINC000255222016 KD Annotated Anodyne CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O ZINC000255222101 KD Annotated Anodyne CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O ZINC000255222102 KD Annotated Anodyne CC(C)=C[C@H]1CO[C@@]23C[C@@]4(CO2)[C@H](CC[C@H]2[C@]5(C)CC[C@@H](O[C@H]6OC[C@H](O)[C@@H](O[C@H]7O[C@@H](COS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]24C)[C@H]3[C@]1(C)O ZINC000255222103 KD Annotated Anodyne C=C1C[C@](OC)([C@H](O)C(=O)NC[C@@H]2C[C@H](O)C(C)(C)[C@@H](CC(=O)CCC/C=C/C=C/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)O2)O[C@H](C)[C@@H]1C ZINC000255222118 KD Annotated Mild CO[C@@H]1C[C@@H](O[C@H](C)[C@]2(O)[C@H]3N[C@@](C)(O)CO[C@@H]3[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@H](C)[C@@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1O ZINC000255222164 KD Annotated Anodyne CO[C@@H]1C[C@@H](O[C@H](C)[C@]2(O)[C@H]3N[C@@](C)(O)CO[C@@H]3[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@@H](C)[C@@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1O ZINC000255222165 KD Annotated Anodyne C/C(=C/CC[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4[C@@H](C[C@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)CO ZINC000255222192 KD Annotated Anodyne C=C1C[C@@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000255222212 KD Annotated Mild CC(C)(O)/C=C/C[C@](C)(O)[C@@]1(O)CC[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 ZINC000255222218 KD Annotated Anodyne CC(=O)O[C@H]1C[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@@]3(O)[C@H](C=C(CCl)C=C[C@H](OC(C)=O)[C@@]2(C)[C@H]1OC(C)=O)OC(=O)[C@@H]3C ZINC000255222222 KD Annotated Reactive CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(CO2)[C@H]2[C@@H](OC(C)=O)[C@@]3(O)[C@H](C)C(=O)O[C@@H]3/C=C(CCl)/C=C\[C@@H](OC(C)=O)[C@]12C ZINC000255222223 KD Annotated Reactive C=C[C@@](C)(CC/C=C(\C)CO[C@@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000255222227 KD Annotated Mild CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)[C@@H](OC(=O)[C@@](C)(O)[C@H](C)OC(C)=O)CC[C@@]3(C)[C@@H]5C[C@@H](OC(C)=O)[C@H]4[C@@]21O ZINC000255222241 KD 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)[C@@](C)(O)[C@H](C)OC(C)=O)CC[C@@]3(C)[C@@H]5C[C@@H](OC(C)=O)[C@H]4[C@@]21O ZINC000255222242 KD Annotated Anodyne CO[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@H](C2)[C@H](O)C[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2[C@@H](O)C[C@@H]3[C@H](C)CC[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(C)C)OC[C@@H](O)[C@@H]1O ZINC000255222262 KD Annotated Anodyne C/C(CC[C@@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=C(\C)C(=O)CC[C@@](C)(CC[C@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1[C@@H](C)CC(=O)CC1(C)C ZINC000255222299 KD Annotated Mild C=C1C[C@]23[C@@H]4C(=O)[C@H]1[C@@H](OC(C)=O)[C@H]2[C@]12[C@H](OC(C)=O)[C@@H](OC(=O)c5ccccc5)[C@@H](OC(C)=O)[C@@](C)(C=O)[C@H]1[C@H]([C@@H]3O)N(C)[C@H]42 ZINC000255222315 KD Annotated Mild CC(=O)O[C@@H]1[C@@H]2O[C@@H]2[C@]2(C)[C@@H](OC(C)=O)CC/C(C)=C(/Cl)[C@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](O)[C@H]2[C@H]1C ZINC000255222318 KD Annotated Anodyne CC(C)[C@@]1(O)[C@H]2OC(=O)[C@@H]([C@H]3CC[C@H]4C5=CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)C5=CC[C@@]43C)[C@H]2O[C@@]1(C)O ZINC000255222320 KD Annotated Anodyne 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CC1=C2C3=C4[C@](O)(C[C@H]5[C@@]6(C)[C@@H]7C[C@@H]7[C@@]7(O)COC(=O)/C=C(\C)COC(=O)CCC(=O)OCC8=C(C[C@@H]76)[C@@]35OC8=O)[C@H]3C[C@H]3[C@]4(C)C(=O)[C@@]2(O)OC1=O ZINC000255223989 KD Annotated Anodyne CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[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)[C@H]3CC[C@]12C ZINC000255224011 KD Annotated Mild C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(COC(=O)c6cc(O)c(O)c(O)c6)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2[C@]1(C)O ZINC000255224055 KD Annotated Clean CC(=O)OC[C@H]1O[C@H](O[C@@]2(COC(C)=O)O[C@@H](COC(=O)/C=C/c3ccccc3)[C@H](O)[C@H]2OC(=O)/C=C/c2ccccc2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O ZINC000255224143 KD Annotated Anodyne CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@@H]3CC[C@]4(C)[C@@](O)([C@@H]5C[C@@]6(C)C(=O)O[C@@H]5C[C@]6(C)O)CC[C@@]4(O)[C@H]3C[C@H]3O[C@]132 ZINC000255224181 KD Annotated Mild 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CC(=O)O[C@H]1C[C@H](C)O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C(=O)[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H]1O ZINC000255224246 KD Annotated Mild CC1=C2[C@H](OC1=O)C(=O)[C@@]1(C)[C@@H]3C[C@@H]3C3=C[C@@H]4[C@]5(OC(=O)C6=C5C[C@H]5[C@](O)(COC(=O)/C=C(\C)COC(=O)CCC(=O)OC6)[C@H]6C[C@H]6[C@]45C)[C@@H]2[C@]31O ZINC000255224264 KD Annotated Anodyne CC1=CC(=O)OC[C@]2(O)[C@H]3C[C@H]3[C@]3(C)[C@@H]4C=C5[C@H]6C[C@H]6[C@]6(C)C(=O)[C@H]7OC(=O)C(C)=C7[C@H]([C@@]47OC(=O)C(=C7C[C@@H]23)COC(=O)CCC(=O)OC1)[C@]56O ZINC000255224265 KD Annotated Anodyne CC(C)=CCC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000255224270 KD Annotated Anodyne CC(C)[C@H](C)[C@H](O)[C@@H]1O[C@H]2C[C@H]3[C@@H]4C[C@H](OS(=O)(=O)O)[C@@H]5C[C@@H](O[C@@H]6O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)C4=CC[C@]3(C)[C@H]2[C@@]1(C)O ZINC000255224529 KD Annotated Anodyne CC(C)[C@@H](C)[C@H](O)[C@@H]1O[C@H]2C[C@H]3[C@@H]4C[C@H](OS(=O)(=O)O)[C@@H]5C[C@@H](O[C@@H]6O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)C4=CC[C@]3(C)[C@H]2[C@@]1(C)O ZINC000255224532 KD Annotated Anodyne CC(C)[C@@H](C)[C@H](O)[C@@H]1O[C@H]2C[C@H]3[C@@H]4C[C@H](OS(=O)(=O)O)[C@H]5C[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4=CC[C@]3(C)[C@H]2[C@@]1(C)O ZINC000255224535 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](O[C@@H]2CC[C@]34C[C@]35CC[C@@]3(C)[C@H]([C@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@@H]4C2(C)C)OC[C@@H](O)[C@@H]1OC(C)=O ZINC000255224560 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]4C2(C)C)[C@@H]1OC(C)=O ZINC000255224562 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]4C2(C)C)[C@@H]1OC(C)=O ZINC000255224565 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]4C2(C)C)[C@@H]1OC(C)=O ZINC000255224568 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@H]1OC(C)=O ZINC000255224571 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@H]5C[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]4C2(C)C)[C@@H]1OC(C)=O ZINC000255224573 KD Annotated Anodyne CO[C@]1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@H]2[C@@H]1C ZINC000255224593 KD Annotated Anodyne C=C1C[C@@H](O)[C@@H]2O[C@]3([C@@H](OC(C)=O)[C@@H]4[C@]2(C)C=C[C@@H](OC(C)=O)[C@@]4(C)OC(C)=O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl ZINC000255224621 KD Annotated Reactive C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255225138 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O ZINC000255225143 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@@]35OC[C@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]45C)[C@]2(C)CO)[C@@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O ZINC000255225146 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O ZINC000255225149 KD Annotated Anodyne COc1cc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@@]3(C[C@@]3(O)[C@@H]6CN7C[C@@H](C)CC[C@H]7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]53O)O[C@]24O)ccc1O ZINC000255225436 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H]([C@H](O)C[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C=O)CC2)[C@H](O)[C@H](O)[C@H]1O ZINC000255225477 KD Annotated Mild CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000255225484 KD Annotated Anodyne CC1(C)CC[C@H](O)[C@]23CO[C@](O)([C@@H](O)[C@H]12)[C@]12C(=O)[C@]4(CC[C@]45C(=O)[C@]46C[C@H]5C[C@H](O)[C@H]4[C@@]45CO[C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC6=O)[C@H](CC[C@@H]31)[C@H]2O ZINC000255225560 KD Annotated Anodyne C/C1=C/C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]4O[C@@H](O[C@@H]4C)[C@@H]1O)[C@@]3(C)[C@]21CO1 ZINC000255225637 KD Annotated Anodyne CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](C(C)=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000255225673 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CC[C@@H](O[C@@H]3C[C@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@]5(O)C(=O)C[C@@](C)(O)C[C@]5(O)C=C4)O[C@H](C)[C@H]3O)O[C@H]2C)CC[C@H]1O ZINC000255225784 KD Annotated Mild CC(=O)O[C@@H]1C[C@](C)([C@H]2CC[C@]3(C)[C@H]2[C@H](O)C[C@@H]2[C@]3(C)CC[C@H]3C(C)(C)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@H]4OC[C@H](O)[C@@H](O)[C@H]4O)CC[C@]23C)OC(C)(C)[C@H]1O ZINC000255225805 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)OC(C)(C)[C@@H]1O ZINC000255225806 KD Annotated Anodyne C=C(C)/C=C\[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000255225809 KD Annotated Mild C=C(C)/C=C/[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000255225810 KD Annotated Mild C=C(C)/C=C/[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000255225811 KD Annotated Mild C=C(C)/C=C/[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CCc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000255225812 KD Annotated Mild CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000255225921 KD Annotated Anodyne CC(=O)OC(C)(C)CC[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@]2(C)[C@@H]3CCc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000255225960 KD Annotated Anodyne CC1=C[C@@H]([C@@H](O)[C@@H](C)[C@H]2C[C@H](O)[C@]3(O)[C@@H]4CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@@]4(O)CC[C@]23C)OC1=O ZINC000255225996 KD Annotated Anodyne CC1=C[C@@H]([C@H](O)[C@H](C)[C@H]2C[C@H](O)[C@@]3(O)[C@@H]4CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@@]4(O)CC[C@]23C)OC1=O ZINC000255226000 KD Annotated Anodyne CNS(=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 ZINC000255226005 KD Annotated Anodyne CO[C@@H]1CO[C@@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@H](O)C[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@H]5O)C(C)C)C[C@H](O)[C@H]43)[C@H]2O)[C@H](OC)[C@@H]1O ZINC000255226104 KD Annotated Anodyne CO[C@@H]1CO[C@@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@H](O)C[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4[C@@H](O)C[C@@H]3[C@H](C)CC[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C(C)C)[C@H]2O)[C@H](OC)[C@H]1O ZINC000255226105 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]3O[C@@H]3[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2C[C@H](O)[C@H]([C@H](C)[C@H]3CC(C)=C(CO)C(=O)O3)[C@@]12C ZINC000255226112 KD 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]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@]4(C)[C@H]3C[C@@H](O)[C@H]12 ZINC000255226118 KD Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@@H]4C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)OS(=O)(=O)O ZINC000255226321 KD Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C)OS(=O)(=O)O ZINC000255226324 KD Annotated Anodyne CC(C)C(=O)CC[C@@H](C)[C@H]1[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)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 ZINC000255226367 KD Annotated Anodyne C[C@H]1[C@@]2(O)[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000255226441 KD Annotated Anodyne C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)[C@]45C[C@H]4CC(=O)[C@]5(C)[C@H]3CC[C@@]21C ZINC000255226456 KD Annotated Anodyne C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1)[C@@]1(O)CC[C@H]2[C@H]3C[C@@H](O)[C@]45C[C@H]4CC(=O)[C@]5(C)[C@H]3CC[C@@]21C ZINC000255226458 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)C[C@@H](OC(C)=O)[C@H](O)[C@@]12C ZINC000255226470 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2O[C@@]2(C)[C@@H]2[C@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)C[C@@H](OC(C)=O)[C@H](O)[C@@]12C ZINC000255226473 KD Annotated Anodyne COC(=O)N1C[C@@H](C)C[C@H]2O[C@]3(C[C@H](O)[C@H]4C(=C3C)C(=O)[C@@H]3[C@H]4CC[C@@H]4C[C@H](O)[C@@H](O)[C@H](O)[C@@]43C)[C@H](C)[C@@H]21 ZINC000255226720 KD Annotated Mild CC(C)[C@@]1(O)CC[C@]2(CO1)[C@@H]1CCC3=C4[C@H](CC3)[C@H](C(=O)OC[C@H]3O[C@@H](O[C@@H]5OC=C(C(=O)O)[C@H]6CC=C(CO)[C@@H]56)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@]42CN(C)C1 ZINC000255226760 KD 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(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]21CO1 ZINC000255226785 KD Annotated Anodyne C/C1=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](CO)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C=C(NC1=O)C3=O ZINC000255226791 KD Annotated Mild 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@H](C=C[C@@H]4[C@@]5(C)CC[C@@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1 ZINC000255226946 KD Annotated Anodyne C[C@]1(CO)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)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@H]2CC[C@]13C ZINC000255226947 KD Annotated Anodyne C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CCC/C=C/C=C/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)O2)O[C@H](C)[C@@H]1C ZINC000255227080 KD Annotated Mild CC(C)=CCCC[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@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255227129 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H](CC[C@@]4(C)[C@@H]3C=C[C@@]35OC[C@]6(CCC(C)(C)C[C@@H]63)[C@H](O)C[C@]45C)C2(C)C)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O ZINC000255227138 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)C2(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O ZINC000255227140 KD Annotated Anodyne C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@H]1[C@H](O[C@](C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O[C@@H]3[C@H](O[C@@](C)(C=C)CCC=C(C)C)O[C@@H](CO)[C@H](O)[C@H]3O)O[C@@H]2C)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000255227506 KD Annotated Mild COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@H]3OC=C(C(=O)O)[C@@H]4C[C@H](OC(=O)c5cccc(O)c5)[C@@H](C)[C@H]34)O[C@@H](CO)[C@H](O)[C@H]2O)cc(OC)c1O ZINC000255227522 KD Annotated Anodyne COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3OC=C(C(=O)O)[C@H]4C[C@@H](OC(=O)c5cccc(O)c5)[C@H](C)[C@@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000255227524 KD Annotated Anodyne COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@@H]3OC=C(C(=O)O)[C@H]4C[C@@H](OC(=O)c5cccc(O)c5)[C@H](C)[C@@H]34)O[C@@H](CO)[C@H](O)[C@H]2O)cc(OC)c1O ZINC000255227525 KD Annotated Anodyne CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255227838 KD Annotated Anodyne C[C@H]([C@@H](C[C@@](C)(O)C(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@H]3C(=CC[C@@]21C)[C@H](C)[C@]1(CCC(=O)O1)[C@H]1O[C@@H]31 ZINC000255227907 KD Annotated Anodyne C[C@H]([C@@H](C[C@](C)(O)C(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@H]3C(=CC[C@@]21C)[C@H](C)[C@]1(CCC(=O)O1)[C@H]1O[C@@H]31 ZINC000255227909 KD Annotated Anodyne CO[C@@H]1C=C2[C@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255227990 KD Annotated Anodyne CO[C@@H]1C=C2[C@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255227993 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@@H]4OC=C5[C@H]6CC(C)(C)CC[C@@]6(CO)[C@@H](O)C[C@@]5(C)[C@]4(C)CC[C@@H]3[C@]2(C)CO)[C@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255228059 KD Annotated Anodyne CC(=O)O[C@H]1CO[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@H](O)[C@@H]1OC(C)=O ZINC000255228070 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[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@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)O)O1 ZINC000255228073 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(=O)C(C)C)[C@@H]2[C@@H](OC(C)=O)[C@@]34O[C@@]2(C)COC(=O)c2cccnc2C[C@@H](C)C(=O)O[C@@H]([C@H](OC(=O)c2ccc(=O)n(C)c2)[C@H](OC(C)=O)[C@@]13COC(=O)C(C)C)[C@]4(C)O ZINC000255228249 KD Annotated Anodyne 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)C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](C)[C@@H](O)[C@H]6O)[C@H]5O)[C@]4(C)[C@H]3CC[C@@]21C ZINC000255228307 KD 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@]2(C)CC[C@@H]2C(C)(C)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)C[C@@]21C ZINC000255228478 KD 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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255228480 KD 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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255228482 KD Annotated Anodyne CC(C)[C@@H]1CC[C@]2(C)[C@@H](O)CC[C@](C)(O)[C@H]2[C@@H]1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000255228783 KD Annotated Anodyne C=C1[C@H](OC(=O)c2ccccc2)[C@@H](O)C(=O)C(C)(C)[C@@H]2O[C@H]2[C@H](C)C(=O)[C@]2(OC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](O)[C@@H]2O)[C@H]1OC(=O)c1ccccc1 ZINC000255228828 KD Annotated Mild COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](COC(=O)/C=C/c3ccc(O)cc3)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H]2O)ccc1O ZINC000255229001 KD 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@]4(O)C[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](OC)[C@H]1O ZINC000255229315 KD Annotated Anodyne C[C@H]1C(=O)O[C@]2(O[C@H]3C[C@@H]4[C@H]5C[C@H]6O[C@]67[C@@H](O)CCC(=O)[C@]7(C)[C@@H]5CC[C@]4(C)[C@H]3[C@@](C)(O)[C@@H]2O)[C@@H]1C ZINC000255229996 KD Annotated Anodyne C[C@H]1C(=O)O[C@@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H]6O[C@]67[C@@H](O)CCC(=O)[C@]7(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@](C)(O)[C@@H]2O)[C@@H]1C ZINC000255230000 KD Annotated Anodyne CO[C@@H]1C[C@@H](O[C@@H]2CC3=CC[C@H]4C(=O)[C@@H](c5ccoc5C)CC[C@@H]4[C@@]3(C)C[C@H]2O)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@@H](C)O1 ZINC000255230180 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2CC3=CC[C@H]4C(=O)[C@@H](c5ccoc5C)CC[C@@H]4[C@@]3(C)C[C@H]2O)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@@H](C)O1 ZINC000255230185 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@@H]2CC3=CC[C@H]4C(=O)[C@H](c5ccoc5C)CC[C@@H]4[C@@]3(C)C[C@H]2O)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@@H](C)O1 ZINC000255230190 KD Annotated Anodyne CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@@]46CC[C@H]([C@@H]4COC(=O)C4)[C@@]6(C)CC[C@H]35)[C@H]2OC(C)=O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255230688 KD Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@@]46CC[C@H]([C@H]4COC(=O)C4)[C@@]6(C)CC[C@H]35)[C@H]2OC(C)=O)O[C@@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255230691 KD Annotated Anodyne C=C1CC[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]7O[C@H](COC(C)=O)[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@H]6O)C(C)(C)[C@H]5CC[C@]24C)[C@H]3C1 ZINC000255230867 KD Annotated Mild C=C1CC[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]7O[C@H](COC(C)=O)[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@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1 ZINC000255230870 KD Annotated Mild C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[C@@H]4OC[C@@H](OC(C)=O)[C@H](O)[C@H]4O)C=C4[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000255230903 KD Annotated Mild C[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@]45C[C@]46CC[C@@]4(C)[C@@H]([C@@]7(C)CC[C@@H](C(C)(C)O)O7)[C@H](O)C[C@@]4(C)[C@@H]6C[C@@H](O)[C@@H]5C3(C)C)OC[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255231056 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]45C[C@]46CC[C@]4(C)[C@@H]([C@@]7(C)CC[C@@H](C(C)(C)O)O7)[C@@H](O)C[C@@]4(C)[C@@H]6C[C@H](O)[C@H]5C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255231059 KD Annotated Anodyne C=C1C[C@]23C[C@H](O)[C@@]4(O)[C@]56C[C@@H](O)[C@@H](O)[C@@]4(C)CN(C)[C@@H]5[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 ZINC000255231061 KD Annotated Mild C=C1C[C@]23C[C@@H](O)[C@@]4(O)[C@]56C[C@@H](O)[C@@H](O)[C@@]4(C)CN(C)[C@@H]5[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 ZINC000255231063 KD 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](O)[C@@H](C)C[C@@H]24)[C@@H]3O)[C@H]1OC(C)=O ZINC000255231094 KD Annotated Mild C=C(CC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)C4=C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO ZINC000255231098 KD Annotated Mild 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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[C@@]4(O)[C@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1 ZINC000255237192 KD Annotated Anodyne C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O ZINC000255237396 KD Annotated Mild C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O ZINC000255237398 KD Annotated Mild C=C1[C@@H](Cl)[C@H]2OC(=O)[C@@H](C)[C@@]23O[C@]1(O)C[C@@H](OC(C)=O)[C@]1(C)[C@H](OC(C)=O)CC[C@@]2(CO2)[C@H]1[C@H]3OC(C)=O ZINC000255237399 KD Annotated Reactive C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@]1(O)C[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(CO2)[C@@H]1[C@@H]3OC(C)=O ZINC000255237401 KD Annotated Reactive CCCC[C@H]1C/C=C\C=C/C=C\C=C\[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)C[C@@H]3O[C@@H]3/C=C/C(=O)O1)C[C@@H](O)[C@@H]2C(=O)O ZINC000255237422 KD Annotated Anodyne CCCC[C@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@@H]2O)C[C@H]2O[C@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@@H]2O[C@@H]2/C=C/C(=O)O1 ZINC000255237425 KD Annotated Anodyne CCCC[C@@H]1C/C=C\C=C\C=C\C=C\[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@@H]2O[C@H]2/C=C/C(=O)O1 ZINC000255237427 KD Annotated Anodyne CCCC[C@@H]1CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@@H]2O[C@H]2C=CC(=O)O1 ZINC000255237429 KD Annotated Anodyne CC(C)[C@H](O)CC[C@]1(C)OC(=O)[C@]23[C@@H](O)C=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@]13O ZINC000255237740 KD Annotated Anodyne CC1(C)CC[C@H]([C@]2(C)OC(=O)[C@]34CC=C5[C@@H](CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]56C)[C@]3(C)CC[C@]24O)O1 ZINC000255237862 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3C[C@@H]4O[C@@](O)(CC[C@@H](C)CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C)[C@@H]4[C@@]3(C)C[C@@H](O[C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]12 ZINC000255237966 KD Annotated Mild COc1ccc(C(=O)O[C@H]2[C@H](O)[C@H]3[C@@H](CN4C[C@@H](C)CC[C@H]4[C@@]3(C)O)[C@@H]3C[C@]45O[C@@]6(O)[C@@H](O)CC[C@@]4(C)[C@@H]6C[C@@H](O)[C@H]5[C@@]32O)cc1OC ZINC000255238449 KD Annotated Anodyne COc1ccc(C(=O)O[C@H]2[C@H](O)[C@H]3[C@H](CN4C[C@@H](C)CC[C@@H]4[C@@]3(C)O)[C@H]3C[C@]45O[C@]6(O)[C@@H](O)CC[C@@]4(C)[C@@H]6C[C@@H](O)[C@@H]5[C@]23O)cc1OC ZINC000255238456 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3CC[C@]45C[C@]46CC[C@]4(C)[C@@H]([C@@]7(C)CC[C@@H](C(C)(C)O)O7)[C@@H](O)C[C@@]4(C)[C@@H]6C[C@H](O)[C@H]5C3(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255238462 KD Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]12[C@@H]4CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@@H]2O[C@H]([C@H](C)C[C@@H]1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O)O4 ZINC000255238467 KD Annotated Mild CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)C[C@@]4(OC)[C@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1 ZINC000255238495 KD Annotated Anodyne C/C(=C/CC[C@](C)(O)[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)C(=O)C[C@]12C)CO ZINC000255238910 KD Annotated Anodyne CO[C@H]1C(O)=C(C(C)=O)C(=O)[C@@]2(O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O[C@@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c3O)C[C@@H]12 ZINC000255238917 KD Annotated Mild CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(CO)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255239924 KD Annotated Anodyne CO[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[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 ZINC000255239934 KD Annotated Anodyne CO[C@@]12C[C@H](C)O[C@@H](O[C@@H]3C[C@@H]4C[C@@H]5O[C@]56[C@H]([C@H](O)C(=O)[C@]5(C)[C@@H](c7ccc(=O)oc7)CC[C@]65O)[C@@]4(C)C[C@H]3O1)C2=O ZINC000255240171 KD Annotated Anodyne CO[C@@]12C[C@H](C)O[C@@H](O[C@@H]3C[C@H]4C[C@@H]5O[C@]56[C@H]([C@H](O)C(=O)[C@]5(C)[C@@H](c7ccc(=O)oc7)CC[C@]65O)[C@@]4(C)C[C@H]3O1)C2=O ZINC000255240180 KD Annotated Anodyne CC(=O)O[C@@H]1/C=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](O)C[C@@H](OC(C)=O)[C@@]12C ZINC000255240259 KD Annotated Anodyne CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccoc2)[C@@]12O[C@@H]2C(=O)O ZINC000255240368 KD Annotated Anodyne CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccoc2)[C@]12O[C@H]2C(=O)O ZINC000255240374 KD Annotated Anodyne CC1(C)OC(=O)C=C[C@]2(C)[C@@H]3CC[C@@](C)([C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C(=O)O)[C@]3(C)C(=O)C[C@@H]12 ZINC000255240378 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C/C=C5\OCC[C@@]6(O[C@H]6C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@@H]5O ZINC000255240563 KD Annotated Anodyne C=C1C[C@]23C[C@H]4[C@@H]5[C@]6(C)CN4[C@@H]4[C@@]2(O)[C@H](OC(C)=O)[C@H]1[C@@H](OC(C)=O)[C@@]3(O)[C@@]45C[C@@H](OC(=O)[C@H](C)CC)[C@H]6OC(C)=O ZINC000255240659 KD Annotated Mild C[C@@H]1CCC/C=C/C=C/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1 ZINC000255241375 KD Annotated Anodyne C[C@H]1CCC/C=C/C=C/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)C/C=C\C=C\[C@H](O)C/C=C/C=C\C(=O)O1 ZINC000255241378 KD Annotated Anodyne C[C@@H]1CCC/C=C/C=C/[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1 ZINC000255241383 KD Annotated Anodyne C[C@H]1C[C@H](O)[C@H](O)[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC(=O)[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O1 ZINC000255241524 KD Annotated Mild CO[C@@]12O[C@@]3(CC[C@@]4(C)[C@@H]1[C@H]4[C@H](C)/C=C1\C=C(C)C(=O)O1)C[C@]14OC(=O)[C@H](O)[C@H]1OC(C)(C)[C@@H]4C[C@H](O)[C@H]3C2=O ZINC000255241823 KD Annotated Anodyne CO[C@]12OC(=O)C(C)=C1C1=C3[C@](O)(C[C@H]4[C@@]5(C)[C@@H]6C[C@@H]6[C@@]6(O)COC(=O)C(C)=CCOC(=O)CCC(=O)OCC7=C(C[C@@H]65)[C@@]14OC7=O)[C@H]1C[C@H]1[C@]3(C)[C@H]2O ZINC000255242454 KD Annotated Anodyne CO[C@]12OC(=O)C(C)=C1C1=C3[C@](O)(C[C@H]4[C@@]5(C)[C@@H]6C[C@@H]6[C@@]6(O)COC(=O)/C(C)=C\COC(=O)CCC(=O)OCC7=C(C[C@@H]65)[C@@]14OC7=O)[C@H]1C[C@H]1[C@]3(C)[C@H]2O ZINC000255242457 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@](C)(O)[C@H]1O[C@@H]1CC(=O)C=C(c2ccc3c(c2)CC[C@H]2[C@@H](O)CC[C@@H](O)[C@@H](C)CC[C@H]32)O1 ZINC000255242485 KD Annotated Mild C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255242853 KD 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]4OC[C@@H](O)[C@H](O)[C@H]4O)[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 ZINC000255242856 KD 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](O)[C@@H]2OC(C)=O ZINC000255243019 KD Annotated Reactive CC[C@H](C)C[C@H](C)C[C@H](C)[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO ZINC000255243027 KD Annotated Anodyne CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)OC[C@H](O)[C@H](O)[C@@H](O)CO ZINC000255243029 KD Annotated Anodyne CC[C@H](C)C[C@H](C)C[C@H](C)[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)OC[C@H](O)[C@H](O)[C@H](O)CO ZINC000255243032 KD Annotated Anodyne CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO ZINC000255243034 KD Annotated Anodyne CC[C@H](C)C[C@H](C)C[C@H](C)[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)OC[C@H](O)[C@H](O)[C@@H](O)CO ZINC000255243037 KD Annotated Anodyne C=C1[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC[C@@]3(CO3)[C@H]2[C@@H](OC(C)=O)[C@@]2(O)[C@H](C)C(=O)O[C@@H]2[C@@H]1Cl ZINC000255243159 KD Annotated Reactive C=C[C@](C)(CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@](C)(CO)CCC[C@@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O ZINC000255243384 KD Annotated Mild C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@]23C[C@@]2(O)C[C@H](OC(C)=O)[C@]34O[C@H]([C@H]5OC(=O)[C@@]6(C)O[C@@H]56)[C@@H](C)[C@H]3C[C@@H]3O[C@@]34[C@H]12 ZINC000255243394 KD Annotated Anodyne C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C/C=C/C=C\C(=O)O1 ZINC000255243472 KD Annotated Anodyne C[C@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C/C=C/C=C\C(=O)O1 ZINC000255243474 KD Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H]2O[C@]24[C@H]3[C@H](O)C(=O)[C@]2(C)[C@@H]([C@@H]3C=CC(=O)O3)CC[C@@]24O)O[C@H](C)[C@H]1O ZINC000255243480 KD Annotated Anodyne CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]23CO)O1 ZINC000255243500 KD Annotated Anodyne CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46C[C@H](O)[C@]23CO)O1 ZINC000255243502 KD Annotated Anodyne CC1(C)[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@@H]2O)CC[C@]23C[C@]24C[C@@H](O)[C@]2(CO)[C@H]([C@@]5(C)CC[C@H](C(C)(C)O)O5)[C@@H](O)C[C@]2(C)[C@@H]4CC[C@H]13 ZINC000255243504 KD Annotated Anodyne C[C@@H]1OC(=O)[C@@H](C)[C@@H]1C[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000255243653 KD Annotated Mild C[C@@H]1OC(=O)[C@H](C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000255243659 KD Annotated Mild C[C@@H]1OC(=O)[C@@H](C)[C@@H]1C[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000255243662 KD Annotated Mild C[C@@H]1OC(=O)[C@@H](C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000255243665 KD Annotated Mild C[C@H]1OC(=O)[C@H](C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000255243668 KD Annotated Mild C[C@@H]1C(=O)O[C@H](C)[C@H]1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000255243673 KD Annotated Mild C[C@@H]1OC(=O)[C@H](C)[C@H]1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000255243678 KD Annotated Mild CO[C@]1(CC[C@H](C)CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4C[C@@H](O)[C@]56C[C@H]5C[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)[C@]6(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C ZINC000255243900 KD Annotated Anodyne C/C(=C/C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](C)[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)CO ZINC000255244024 KD Annotated Anodyne C/C(=C/C[C@@H](O)[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@H](O[C@H]5O[C@H](C)[C@H](O[C@@H]6O[C@@H](CO[C@H]7O[C@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)CO ZINC000255244028 KD Annotated Anodyne CO[C@H]1C=C2[C@@H](CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)[C@H](O)[C@H](C=C(C)C)O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)CC[C@@]3(C)[C@H]12 ZINC000255244133 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)[C@@H](O)C(=O)[C@H]([C@H](C)CC(=O)[C@H](O)C(C)(C)O)[C@@]12C ZINC000255244209 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@]23C[C@]24CC[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@H]4CC=C3[C@@]2(C)[C@@H](O)C(=O)[C@@H]([C@@H](C)CC(=O)[C@H](O)C(C)(C)O)[C@@]12C ZINC000255244213 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O)[C@@]23CO[C@@H](OC(=O)C(C)C)[C@@](C)([C@H]1O)[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 ZINC000255244234 KD Annotated Anodyne C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000255244534 KD Annotated Mild C/C=C(/C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000255244665 KD Annotated Mild C/C=C(\C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000255244668 KD Annotated Mild CO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](O)[C@H](O)[C@H]([C@H](C)CCC[C@H](C)CO)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O ZINC000255245012 KD Annotated Anodyne CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255245047 KD Annotated Anodyne COc1cc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@@]6(O)[C@@H](C[C@@]53O[C@]24O)[C@@H]2CN3C[C@@H](C)CC[C@H]3[C@@](C)(O)[C@H]2[C@@H](O)[C@@H]6O)ccc1O ZINC000255245230 KD Annotated Anodyne CC1=CC[C@H]([C@H](C)[C@@H]2CC[C@]3(C)[C@@H]4CC[C@@H]5[C@@](C)(C(=O)O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)OC1=O ZINC000255245378 KD Annotated Anodyne CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=Cc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000255245745 KD 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]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255245757 KD 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]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255245780 KD 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]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255245783 KD 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]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255245785 KD 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]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255245791 KD 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]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](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C ZINC000255245886 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)C=C[C@@]4(O)[C@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1 ZINC000255245957 KD Annotated Anodyne C=C(C)[C@]12OC(=O)C[C@H]1[C@](C)(O)[C@@H]1C=C[C@@H]3[C@@H](OC(C)=O)[C@@]1([C@H](OC(=O)CC)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)OC(C)=O ZINC000255246491 KD Annotated Mild C=C[C@@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255246496 KD Annotated Mild CO[C@@H]1O[C@]23C=C[C@@H]4[C@@]1(CC[C@]1(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]41C)[C@@H]2CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C3(C)C ZINC000255246508 KD Annotated Anodyne C=C(C)[C@@]12OC(=O)C[C@@H]1[C@@](C)(O)[C@H]1C=C[C@H]3[C@H](OC(C)=O)[C@@]1([C@H](OC(C)=O)[C@]3(C)OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000255246545 KD Annotated Mild COC[C@H]1O[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)C=C([C@H]4CC[C@H]5[C@]6(C)CC[C@@H](C(C)(C)O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)O[C@H]6[C@H](O)C[C@]45C)CC[C@@H]3O2)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O ZINC000255246573 KD Annotated Anodyne C=C1C[C@H](OC(C)=O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)C[C@@H]12 ZINC000255246584 KD Annotated Mild C[C@]12[C@@H](CC[C@@H]1[C@@H]1CO[C@]3(C)C[C@H]1OC(=O)[C@H]3CO)[C@@H]1C[C@@H](O)[C@@]3(O)CC=CC(=O)[C@]3(C)[C@H]1C[C@H]2O ZINC000255247089 KD Annotated Mild C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C ZINC000255247092 KD Annotated Anodyne C=C1[C@@H](Cl)[C@H]2OC(=O)[C@@H](C)[C@@]23O[C@]1(O)C[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 ZINC000255247220 KD Annotated Reactive CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccco1)[C@@H]2OC(C)=O)[C@@]4(C)O ZINC000255247479 KD Annotated Anodyne C=C1/C=C\[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@@]3(O)[C@@H](OC(=O)[C@@H]3C)[C@@H]1OC)[C@@]1(CO1)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(=O)CC(C)C ZINC000255247512 KD Annotated Mild CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255247815 KD Annotated Anodyne CC1(C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@@]5(C)CC[C@H](C(C)(C)O)O5)[C@@H](O)C[C@@]2(C)[C@H]4C[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]13 ZINC000255247819 KD Annotated Anodyne CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255247824 KD Annotated Anodyne CC(C)(O)[C@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255247828 KD Annotated Anodyne CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255247831 KD Annotated Anodyne CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255247835 KD Annotated Anodyne CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255247838 KD Annotated Anodyne CC1(C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)[C@@H](O)C[C@@]2(C)[C@@H]4C[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]13 ZINC000255247841 KD Annotated Anodyne CC(C)(O)[C@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255247844 KD Annotated Anodyne COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C([C@H](C)CC(=O)CC(C)C)=C(O)C(=O)[C@H]43)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000255247849 KD Annotated Mild COC[C@@H](O)[C@@H]1O[C@@H](O[C@H]2[C@H]([C@H](O)COC)O[C@@H](O[C@@H]3CC4=C5[C@@H](O)[C@@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@H](C)CCCC(C)C)[C@@H]2O)[C@H](O)[C@H]1O ZINC000255247852 KD Annotated Anodyne COC[C@@H](O)[C@@H]1O[C@@H](O[C@H]2[C@H]([C@H](O)COC)O[C@@H](O[C@@H]3CC4=C5[C@@H](O)[C@@H](O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@H](C)CCCC(C)C)[C@@H]2O)[C@H](O)[C@H]1O ZINC000255247855 KD Annotated Anodyne CCC1=C[C@@H]2[C@](C)([C@H](OC(C)=O)c3ccoc3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]34OC(=O)O[C@@]23[C@H](O1)[C@@]1(O)[C@@H](O)[C@]2(C)C[C@@]1(O)[C@]41COC(=O)C[C@H]12 ZINC000255247951 KD Annotated Anodyne CC[C@H](C)CCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@]2(COC(C)=O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)CCC[C@H](C)CC ZINC000255248016 KD Annotated Anodyne C[C@]12[C@@H](O)C(=O)[C@H]3[C@@H](CCC4=C[C@H]5O[C@@H]6OCC[C@H]7OCO[C@@]67O[C@@H]5C[C@@]43C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000255248275 KD Annotated Anodyne C[C@]12[C@H](O)C(=O)[C@H]3[C@@H](CCC4=C[C@@H]5O[C@@H]6OCC[C@H]7OCO[C@@]67O[C@@H]5C[C@@]43C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000255248276 KD Annotated Anodyne C[C@]12[C@@H](O)C(=O)[C@@H]3[C@@H](CCC4=C[C@@H]5O[C@@H]6OCC[C@H]7OCO[C@@]67O[C@@H]5C[C@@]43C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000255248277 KD Annotated Anodyne C[C@]12[C@H](O)C(=O)[C@H]3[C@@H](CCC4=C[C@H]5O[C@@H]6OCC[C@H]7OCO[C@@]67O[C@@H]5C[C@@]43C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000255248278 KD Annotated Anodyne C=C([C@H](O)C[C@@H](OC(=O)/C(C)=C\C)C(C)(C)O)[C@@H]1[C@@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@](C)(O)[C@H](O)[C@@H]1OC(=O)/C(C)=C\C ZINC000255248319 KD Annotated Mild CC(=O)O[C@H]1[C@@H]2[C@@](C)([C@@H](OC(=O)CO)/C=C\C(CCl)=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 ZINC000255248384 KD Annotated Reactive CC(=O)O[C@H]1[C@@H](O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](C[C@H](O)[C@]4(C=O)[C@@H]3CC[C@@H]3[C@@H]([C@@](C)(O)CC/C=C(\C)CO)CC[C@]34C)C2(C)C)[C@@H]1O ZINC000255248483 KD Annotated Mild C=C1CC[C@@H]2O[C@]3([C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@H](OC(C)=O)[C@@H]1[C@]2(C)[C@@H](OC(C)=O)C[C@@H](O)[C@@]1(C)O ZINC000255248495 KD Annotated Reactive C[C@H]1C[C@@H]2O[C@]34C[C@@]5(C)[C@@H](C[C@@H]6O[C@]67[C@@H]5[C@H](O)C(=O)[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]75O)C[C@H]3O[C@H](O1)[C@H]2O4 ZINC000255248684 KD Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000255248693 KD Annotated Anodyne COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(COC(=O)CCC(=O)O)=C5C[C@H]5[C@](O)(COC(=O)/C=C(\C)CO)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 ZINC000255248702 KD Annotated Mild CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1[C@@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@@](C)(O)CC[C@@H](O)C(C)(C)O)CC[C@]21C ZINC000255248857 KD Annotated Anodyne CC(C)[C@]1(CC[C@@H](C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[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)O[C@@H]1C ZINC000255248881 KD Annotated Anodyne CC(=O)O[C@H]1[C@@H](O)[C@]23CO[C@H](OC(=O)C(C)C)[C@@](C)([C@H]2C[C@H](O)[C@@]2(C)[C@H]3C(=O)[C@@H](O)[C@]3(C)[C@@H](c4ccoc4)C[C@@H]4O[C@@]432)[C@H]1OC(C)=O ZINC000255249197 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@@]23CO[C@H](OC(=O)C(C)C)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 ZINC000255249199 KD Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@]2(O)[C@@H](C[C@]34O[C@@]5(O)[C@@H](OC(=O)[C@@](C)(O)CC)CC[C@@]3(C)[C@@H]5C[C@@H](O)[C@@H]24)[C@@H]2CN3C[C@@H](C)CC[C@H]3[C@@](C)(O)[C@H]21 ZINC000255249201 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(O)cc1 ZINC000255249222 KD 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]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]4C2(C)C)OC[C@@H](OC(C)=O)[C@H]1O ZINC000255249371 KD Annotated Anodyne C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[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 ZINC000255249399 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@](O)(CCl)[C@@H]2[C@H]3C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@H](O3)[C@@H]2[C@H]1C(C)C ZINC000255249672 KD Annotated Reactive C[C@@H]1O[C@H](O[C@@H]2C[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O[C@@H]5CC[C@@H](O)[C@H](C)O5)C(=O)C[C@](C)(O)C[C@@]4(O)C=C3)O[C@H](C)[C@H]2O)CC[C@H]1O ZINC000255249753 KD Annotated Mild C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@@H](c3ccc4c(c3O)C(=O)c3c(cc(CO[C@@H]5C[C@@](C)(N)[C@@H](O)[C@@H](C)O5)c5c(=O)cc([C@@](C)(O)[C@H](C)O)oc35)C4=O)C[C@@H]2N(C)C)C[C@H](O)[C@@H]1O ZINC000255249790 KD Annotated Clean CO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2OC[C@@H](C)[C@H](C)/C=C/[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@]4(O)C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)OC[C@@H](O)[C@@H]1O ZINC000255250170 KD Annotated Anodyne C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO[C@@H]1OC[C@@H](OS(=O)(=O)O)[C@H](OC)[C@H]1O ZINC000255250243 KD Annotated Mild CC[C@@H](C)C(=O)O[C@@H]1OC[C@]23[C@@H](O)[C@@H](C(C)=O)[C@@H](O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 ZINC000255250652 KD Annotated Anodyne 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CC(C)=CCC[C@](C)(O[C@@H]1OC[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@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255251693 KD Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1OC[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@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255251695 KD Annotated Anodyne CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC(=O)[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)C[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@@H]1[C@@H](O)[C@@H]3O ZINC000255251704 KD Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255251839 KD Annotated Anodyne 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KD Annotated Anodyne COc1cc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@@]6(O)[C@@H](C[C@@]53OC[C@]24O)[C@@H]2CN3C[C@@H](C)CC[C@H]3[C@@](C)(O)[C@H]2[C@@H](O)[C@@H]6O)ccc1O ZINC000255256492 KD Annotated Anodyne C/C(=C/CC[C@@H](C)[C@H]1C[C@H](OS(=O)(=O)O)[C@@]2(O)[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO ZINC000255256533 KD 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[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 ZINC000255256537 KD 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[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 ZINC000255256538 KD 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@]2(C)CC[C@H]2C(C)(C)[C@@H](O[C@H]3O[C@@H](CO[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]12C ZINC000255256541 KD 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@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255256542 KD Annotated Anodyne CC(C)[C@]1(O)[C@H]2OC(=O)[C@@H]([C@H]3CC=C4C5=C(CC[C@@]43C)[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@H]3CC5)[C@H]2O[C@]1(C)O ZINC000255256545 KD Annotated Anodyne CC(C)=CCC[C@@](O)(C(=O)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@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@](C)(C(=O)O)[C@@H]3CC[C@]12C ZINC000255256548 KD Annotated Anodyne 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]3O[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@@H]([C@H]1C)[C@@]23C ZINC000255256583 KD Annotated Anodyne C[C@H]([C@H](O)CCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000255256599 KD Annotated Mild C[C@@H]([C@H](O)CCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000255256601 KD Annotated Mild CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]43)[C@]56O)C2)[C@@H]1O ZINC000255256849 KD Annotated Anodyne COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(CO)=C5C[C@H]5[C@](O)(COC(=O)/C=C(\C)CO)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 ZINC000255256865 KD 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@]6(O)[C@@H]5C[C@@H](O)[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 ZINC000255256974 KD Annotated Anodyne CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/C(=O)[C@@H](C)C[C@@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000255257072 KD Annotated Mild CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H]1OC ZINC000255257074 KD Annotated Mild C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H](OC(C)=O)[C@@]13O[C@H](C(=C)[C@H](Cl)[C@@H]1OC(=O)[C@@H]3C)[C@@H](OC(C)=O)[C@@H]2O ZINC000255257075 KD Annotated Reactive CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@@H](O)[C@@]3(O)[C@H](/C=C(/CCl)CC[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C ZINC000255257191 KD Annotated Reactive CC1=C2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@H]2CC1=O ZINC000255257235 KD Annotated Mild 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]1CC[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 ZINC000255257286 KD Annotated Anodyne C[C@H](CO)/C(=C\CO)CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2C3=C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@@]21C ZINC000255257471 KD Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@@H]4[C@@](O)(C(=O)OC)OC[C@@]14[C@@H]32 ZINC000255257628 KD Annotated Anodyne CC1=C/C(=C/[C@H](C)C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5O[C@@](C)(CO)[C@@H]6[C@@H]5C[C@H]3[C@@](O)(O5)[C@](O)(C2)O4)OC1=O ZINC000255257735 KD Annotated Anodyne CC1=C/C(=C\[C@@H](C)C(=O)[C@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5O[C@@](C)(CO)[C@H]6[C@@H]5C[C@H]3[C@@](O)(O5)[C@@](O)(C2)O4)OC1=O ZINC000255257737 KD Annotated Anodyne CC1=C/C(=C/[C@@H](C)C(=O)[C@]2(C)CC[C@@]34C[C@]56OC(=O)C[C@H]5O[C@@](C)(CO)[C@@H]6[C@H]5C[C@H]3[C@](O)(O5)[C@](O)(C2)O4)OC1=O ZINC000255257739 KD Annotated Anodyne CC1=C/C(=C/[C@@H](C)C(=O)[C@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5O[C@@](C)(CO)[C@H]6[C@@H]5C[C@H]3[C@@](O)(O5)[C@@](O)(C2)O4)OC1=O ZINC000255257741 KD Annotated Anodyne CC1=C/C(=C\[C@H](C)C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5O[C@@](C)(CO)[C@@H]6[C@@H]5C[C@H]3[C@](O)(O5)[C@@](O)(C2)O4)OC1=O ZINC000255257743 KD Annotated Anodyne CC1=C/C(=C/[C@@H](C)C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5O[C@@](C)(CO)[C@@H]6[C@@H]5C[C@H]3[C@@](O)(O5)[C@](O)(C2)O4)OC1=O ZINC000255257744 KD Annotated Anodyne C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)[C@H]4C(=O)O[C@](C)(CO)[C@H]4[C@]32C)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000255257814 KD Annotated Mild C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)[C@@H]4C(=O)O[C@](C)(CO)[C@H]4[C@]32C)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000255257816 KD Annotated Mild CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000255257849 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000255257850 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(=O)[C@H](C)[C@H](C)c4ncccc4C(=O)OC[C@]4(C)O[C@]1([C@H](OC(C)=O)[C@@H]4[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@]3(C)O ZINC000255257853 KD Annotated Anodyne C[C@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O ZINC000255257879 KD Annotated Anodyne C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O ZINC000255257908 KD Annotated Mild C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)/C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O ZINC000255257909 KD Annotated Mild C=C[C@@](C)(CC[C@H]1C(=C)CC[C@@H]2C(C)(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000255258096 KD Annotated Mild CON1C(=O)[C@@]2(C[C@@H]3N=C([C@@H](C)C[C@H]4C(=O)OC[C@@H]5C[C@@H](C)[C@H](O)[C@@H]54)[C@H]4[C@@H]3CO[C@@H]2[C@@H]4O)c2ccccc21 ZINC000255258168 KD Annotated Anodyne COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]([C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC ZINC000255258177 KD Annotated Anodyne Cc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C=C[C@H]1[C@]3(C)C[C@@H](O)[C@H]([C@@](C)(O)[C@@H](O)/C=C/C(C)(C)O)[C@@]3(C)CC[C@@]21C ZINC000255258225 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]4C ZINC000255258538 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)[C@@](O)(c6ccoc6C)CC[C@@H]5[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1 ZINC000255258787 KD Annotated Anodyne C[C@H]1C(=O)O[C@@H]([C@H](O)[C@](C)(O)[C@H]2[C@@H](O)C[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)[C@@H]1C ZINC000255259067 KD 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)C6=C5C[C@@H]5[C@](O)(COC(=O)/C=C(\C)COC(=O)[C@@H](O)CC(=O)OC6)[C@H]6C[C@H]6[C@@]54C)[C@H]31)[C@H]1C[C@H]12 ZINC000255259078 KD 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)C6=C5C[C@H]5[C@](O)(COC(=O)/C=C(\C)COC(=O)[C@@H](O)CC(=O)OC6)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 ZINC000255259081 KD Annotated Mild CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000255259089 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@H](OC)[C@H]4[C@@H]1[C@@]3([C@H]1C[C@]3(O)[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]3OC(=O)c1ccccc1)[C@H](OC)C[C@H]2O ZINC000255259095 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000255259097 KD Annotated Anodyne C[C@@H]1CC(=O)[C@H](O)[C@]2(O)[C@H]1[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=C4[C@]1(C)[C@H]2O ZINC000255259174 KD Annotated Anodyne COC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)C=C3[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@@H]2OC[C@H](O)[C@@](C)(CO)O[C@H]21 ZINC000255259203 KD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@]3(C)O[C@@H]3C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)[C@H](O)C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]213 ZINC000255259227 KD Annotated Anodyne CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3[C@@H](O)C[C@@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255259268 KD Annotated Anodyne CC(=O)O[C@H]([C@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O ZINC000255259269 KD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@]3(CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)/C=C\C(CCl)=C/[C@@H]2OC(=O)[C@H](C)[C@]21O)CO3 ZINC000255259295 KD Annotated Reactive C[C@H](CC[C@@](O)(CO)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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C ZINC000255259311 KD Annotated Anodyne CO[C@@H]1[C@H](O[C@@H]2CO[C@@H](O[C@@H]3[C@@H](O)[C@H](O)CO[C@H]3N3C(=O)/C(=C(O)/C=C/C=C/C=C/C=C/C=C(Cl)/C=C/C=C/C=C(/C)Cl)C(=O)[C@@H]3CC(N)=O)[C@@H](O)[C@@H]2O)O[C@H](C)[C@H]1O ZINC000255259479 KD Annotated Mild C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](C(=O)C[C@]5(C)[C@@H]4CC[C@@H]4[C@@]6(C)C[C@H](O)[C@@H](C(C)(C)O)[C@@H]6[C@@H](O)C[C@]45C)C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255259507 KD Annotated Anodyne C/C(=C/CC[C@](C)(O[C@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[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)CO ZINC000255259533 KD 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C[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](C2)[C@@](C)(CO)C[C@]2(C)[C@@H]3C=C[C@]34OC[C@@]5(CCC(C)(C)C[C@@H]53)[C@H](O)C[C@]42C)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O ZINC000255259743 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](C2)[C@@](C)(CO)C[C@]2(C)[C@@H]3C=C[C@]34OC[C@@]5(CCC(C)(C)C[C@@H]53)[C@@H](O)C[C@]42C)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O ZINC000255259744 KD Annotated Anodyne CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@]3(O)[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000255259771 KD Annotated Mild CC1=C2CC[C@@H]3[C@H](C(=O)C[C@]4(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]34C)[C@@H]2CCC1=O ZINC000255259780 KD Annotated Mild 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CC(=O)N[C@H](CSC[C@@H]1OC(=O)[C@@]2(C1=O)C(=O)[C@]1(C)[C@H]3C[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@@H]3C=C[C@H]1C[C@H]2/C=C/C=C/C=C\C(=O)O)C(=O)O ZINC000255259930 KD Annotated Anodyne CC(=O)N[C@H](CSC[C@@H]1OC(=O)[C@@]2(C1=O)C(=O)[C@]1(C)[C@H]3C[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@@H]3C=C[C@H]1C[C@H]2/C=C\C=C/C=C\C(=O)O)C(=O)O ZINC000255259931 KD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@@H]([C@@H](O)C(=O)[C@@H]3C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@H]([C@H](C)C=C4OC(=O)[C@@](C)(O)[C@@]43C)[C@@]2(C)[C@H]1OC(C)=O ZINC000255259955 KD Annotated Anodyne COC(=O)/C(C)=C1\C(=O)[C@@H](O)[C@@]2(C)C3=C(C[C@H]4[C@@]5(OC(=O)C(CO)=C5C[C@@H]5[C@@](O)(COC(C)=O)[C@@H]6C[C@@H]6[C@]54C)[C@@H]31)[C@@H]1C[C@@H]12 ZINC000255259965 KD 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(CO)=C5C[C@H]5[C@](O)(COC(C)=O)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 ZINC000255259966 KD Annotated Mild 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Anodyne CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2CC[C@]3(C)[C@H]2[C@@H](O)C[C@@H]2[C@]3(C)CC[C@H]3C(C)(C)[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)CC[C@]23C)O1 ZINC000255260379 KD Annotated Anodyne CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000255260380 KD Annotated Anodyne CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000255260381 KD Annotated Anodyne CO[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(O)[C@@H]5[C@@H](O)[C@H](O)[C@H]([C@H](C)CCC[C@H](C)CO)[C@@]5(C)CC[C@@H]43)[C@H]2O)OC[C@@H](O)[C@@H]1O ZINC000255260426 KD Annotated Anodyne CC1=C/C(=C/[C@H](C)C(=O)[C@@]2(C)CC[C@@]34OC(=O)[C@@](O)(C2)[C@@H]3[C@@H]2C[C@H]3C(C)(C)O[C@@H]5CC(=O)O[C@]35[C@@]4(O)O2)OC1=O ZINC000255260519 KD Annotated Anodyne CC1=C/C(=C\[C@@H](C)C(=O)[C@@]2(C)CC[C@@]34OC(=O)[C@@](O)(C2)[C@@H]3[C@@H]2C[C@H]3C(C)(C)O[C@@H]5CC(=O)O[C@]35[C@@]4(O)O2)OC1=O ZINC000255260520 KD Annotated Anodyne CO[C@@H]1C=C2[C@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(C)=O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255260535 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](O)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O ZINC000255260545 KD Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CC[C@]4(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C=CCC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 ZINC000255260557 KD Annotated Mild C[C@]12CC[C@H]3[C@@H](CC[C@]4(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=CCC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 ZINC000255260558 KD Annotated Mild CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@@H](C)C(=O)O[C@H]([C@@H](OC(=O)c1ccco1)[C@H]2OC(C)=O)[C@]4(C)O ZINC000255260565 KD Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)[C@@H]3C)[C@H]1Cl)[C@@]1(CO1)C[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000255260566 KD Annotated Reactive C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CCC6=C(CC[C@H]7[C@@]6(C)CC[C@H]6C(C)(C)C(=O)CC[C@@]67C)[C@]4(C)CC(C)(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255260601 KD 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@]2(C)O[C@H]2[C@@H]1CO ZINC000255260633 KD Annotated Mild CC(=O)O[C@@H]1[C@H](O)[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]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O ZINC000255260672 KD Annotated Anodyne CO[C@H]1[C@@H](OC[C@H]2OC(=O)C[C@@H](O)[C@H](C)[C@@H](CO[C@@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]3(C)O[C@@H]3[C@@H]2C)O[C@@H](C)[C@@H](O)[C@H]1OC ZINC000255260686 KD Annotated Mild CC(=O)[C@](O)(C(C)C)[C@H]1OC(=O)[C@@H]2[C@H]1O[C@H]1C=C3C4=C(CC[C@]3(C)[C@@H]21)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]1CC4 ZINC000255260699 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)[C@@]4(C)O ZINC000255260718 KD Annotated Anodyne C[C@@H]1C(=O)O[C@H]2C[C@H]3[C@@H]4C[C@H](O[C@H]5C[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](C)O5)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21 ZINC000255260817 KD Annotated Anodyne CC[C@H](C)[C@H]1C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@H](O)CCCC(=O)C[C@H](O)CC(=O)O1)C[C@@H](O)[C@H]2C(=O)O ZINC000255260858 KD Annotated Anodyne CC[C@H](C)[C@@H]1C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@@H](O)CCCC(=O)C[C@H](O)CC(=O)O1)C[C@@H](O)[C@@H]2C(=O)O ZINC000255260859 KD 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@@H]3OC[C@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255260935 KD 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@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255260936 KD 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@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255260937 KD Annotated Anodyne CC(=O)O[C@H]1[C@]2(O)C[C@@H](C)[C@@H](OC(C)=O)[C@H]2[C@H](OC(C)=O)[C@]23CO[C@@]1(C)[C@H]2[C@H]1[C@H](C[C@@]1(C)OC(C)=O)[C@H](OC(=O)C(C)C)C3=O ZINC000255260963 KD Annotated Anodyne CCCCC[C@H](CCC[C@H](O)[C@H](O)CCCCCCCCCCCCC[C@H](O)C(=O)O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O ZINC000255260980 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)[C@H](OC(=O)[C@@H]2CC[C@@H]3[C@H](C2)O[C@@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@@]32CO2)O[C@@H]1C ZINC000255261005 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](C)O[C@@H](OC(=O)[C@H]2CC[C@H]3[C@@H](C2)O[C@@]2(C[C@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@H]2O)[C@@H]1O ZINC000255261006 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)[C@H](OC(=O)[C@@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@@]32CO2)O[C@@H]1C ZINC000255261007 KD Annotated Anodyne C=C(C)C(=O)O[C@@H]1C[C@H](OC(=O)/C=C/c2ccccc2)[C@]23CO[C@](O)(C(=O)OC)[C@H]2[C@](C)([C@]24O[C@@]2(C)[C@H]2C[C@@H]4O[C@@H]4OC=C[C@@]42O)[C@H](O)[C@@H]2OC[C@@]1(C)[C@@H]23 ZINC000255261034 KD 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](O)[C@@H](OC(=O)/C(C)=C\C)[C@](C)(O)[C@H](O)[C@@H]1OC(=O)/C(C)=C\C ZINC000255261037 KD Annotated Mild CO[C@H]1C[C@H](C)O[C@H](O[C@@H]2CC[C@]3(C)[C@H]4[C@H](O)C(=O)[C@]5(C)C(C6=CC(=O)OC6)=CC[C@]5(O)[C@@H]4CC[C@@]3(O)C2)C1=O ZINC000255261044 KD 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@]2(C)CC[C@@H]2C(C)(C)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C[C@@H](O)[C@]12C ZINC000255261062 KD Annotated Anodyne CC(C)CC[C@H](O)[C@]1(C)OC(=O)[C@]23[C@@H](O)C=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@]13O ZINC000255261065 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccc(=O)n(C)c1)[C@@H]2O)[C@]4(C)O ZINC000255261074 KD Annotated Anodyne C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@H]2O[C@@H](COC(=O)CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1 ZINC000255261075 KD Annotated Anodyne C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@H](O)C/C=C\C=C\[C@H](O[C@@H]2O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C/C=C/C=C\C(=O)O1 ZINC000255261076 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@@H](C)C(=O)O[C@@H]([C@@H](OC(=O)c1ccc(=O)n(C)c1)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000255261089 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccc(=O)n(C)c1)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000255261090 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255261110 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255261111 KD Annotated Anodyne CO[C@H]1[CH][C@@H]2[C@@H]([C@H](O)[C@@H]1OC)[C@@H]1[C@H]([CH][C@@H]3OCO[C@H]3[C@H]1OC)[C@H](OC(=O)/C=C/c1ccccc1)[C@@H](C)[C@](C)(O)[C@@H]2OC(C)=O ZINC000255261113 KD 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(CO)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255261182 KD Annotated Anodyne C[C@H](CC(=O)CO)[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 ZINC000255261196 KD Annotated Anodyne COc1cccc(C(=O)O[C@@H]2[C@@H]3O[C@]3(COC(C)=O)[C@H]3[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)OC=C[C@@H]23)c1 ZINC000255261202 KD 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]2C(=O)C(=O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O ZINC000255261246 KD Annotated Clean C[C@]12C[C@H]3O[C@@]45OCO[C@@H]4CCO[C@H]5O[C@H]3C=C1CC[C@@H]1[C@@H]2C(=O)C(=O)[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O ZINC000255261247 KD Annotated Clean CCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@@H]2[C@](C)(C=C[C@@H](OC(C)=O)[C@]2(C)O)[C@@H]1OC(C)=O ZINC000255261273 KD Annotated Anodyne C=C[C@]12COC(=O)C(=C)[C@H]1[C@@H]1OC(=O)C(=C)[C@H]1[C@H](OC(=O)[C@@]13CC[C@H]4[C@H]5[C@@H]6OC(=O)C(=C)[C@H]6[C@H](OC(=O)C(=C)CO)C[C@@]5(C=C)CO[C@]4(OC1)O3)C2 ZINC000255261277 KD Annotated Mild C=C(CC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5OC)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO ZINC000255261305 KD Annotated Mild CC(C)[C@@H](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[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35C[C@H](O)[C@]12C ZINC000255261341 KD Annotated Anodyne COC(=O)[C@H]1[C@@H](C)O[C@@]2(C)CC(=O)[C@H]3O[C@@]12O[C@H]([C@H](C)/C=C(C)/C=C/C(=O)[C@H]1C(=O)CNC1=O)[C@H]3C ZINC000255261356 KD Annotated Mild CC(C)=C[C@H]1C[C@](C)(O)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C[C@H](O[C@@H]6O[C@H](CO)[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(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000255261359 KD 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]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]4C2(C)C)OC[C@@H](O)[C@H]1OC(C)=O ZINC000255261367 KD Annotated Anodyne CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@@]3(C)O[C@]23[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)C[C@@H](O)[C@]2(C)O ZINC000255261387 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@H]1O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)[C@@H](O)C[C@@]2(C)[C@@H]4C[C@H](O)[C@H]3C1(C)C ZINC000255261393 KD 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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]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000255261472 KD Annotated Mild CC(C)[C@@H](C)C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000255261637 KD Annotated Mild CC[C@]12C[C@@H]3[C@](C)([C@@H](OC(C)=O)c4ccoc4)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]4(O)[C@]5(COC(C)=O)[C@@H](CC(=O)OC)[C@@]6(C)C[C@]5(O)[C@](OC(C)=O)([C@H]6OC(C)=O)[C@@H](O1)[C@]34O2 ZINC000255261715 KD Annotated Anodyne CCC(=O)C[C@@H]1[C@](C)([C@H](OC(C)=O)c2ccoc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(O)[C@]34COC(=O)C[C@H]3[C@@]3(C)C[C@]4(O)[C@](OC(C)=O)([C@H]3O)[C@H]3OC(=O)O[C@@]312 ZINC000255261728 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O)C(C)(C)O)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255261798 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O)C(C)(C)O)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255261799 KD Annotated Anodyne CC[C@H](C)C[C@H](C)C[C@H](C)[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO ZINC000255261833 KD Annotated Anodyne CO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]([C@H](C)CCC[C@H](C)CO)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O ZINC000255261855 KD Annotated Anodyne COC(=O)[C@H]1[C@@H](C)O[C@@H]2[C@H](C)C(=O)[C@@H]3O[C@]12O[C@H]([C@@H](C)/C=C(C)/C=C/C(=O)C1=C(O)CNC1=O)[C@H]3C ZINC000255261868 KD Annotated Mild CCN1C[C@]2(C)C=C[C@H](OC)[C@@]34[C@H]1[C@@]1(OCO[C@@]15C[C@H](OC(C)=O)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC)[C@@H](OC(C)=O)[C@H]24 ZINC000255261913 KD Annotated Anodyne CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5SC[C@@H](O)O[C@H]6C=CC(=O)[C@](C)([C@@H]4CC[C@]23C)[C@@]65O)C1 ZINC000255261980 KD Annotated Mild CO[C@H]1O[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)C[C@H](O)[C@@]56C[C@@]46CC[C@]23C)C[C@]1(O)C(C)C ZINC000255262028 KD Annotated Anodyne CO[C@@H]1O[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)C[C@H](O)[C@@]56C[C@@]46CC[C@]23C)C[C@]1(O)C(C)C ZINC000255262029 KD Annotated Anodyne C[C@H]1C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC[C@]2(CO)CC[C@]3(C)[C@H](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)(COS(=O)(=O)O)[C@@H]5CC[C@]43C)[C@H]12 ZINC000255262044 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@H](C)[C@@H](O)CCC(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255262053 KD Annotated Anodyne CC(=O)[C@@H]1[C@@]2(CO)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@@H](O)[C@@]3(C)CO[C@@H]([C@@H](O)[C@@]1(C)[C@]14O[C@@]1(C)[C@H]1C[C@@H]4O[C@H]4OC=C[C@]14O)[C@@H]23 ZINC000255262117 KD Annotated Anodyne CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45CC[C@H]([C@H]6COC(=O)C6)[C@@](C)(CC[C@@H]43)C5=O)[C@H]2OC(C)=O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255262119 KD Annotated Anodyne 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CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@H]([C@H](C)C[C@@H](C=C(C)C)O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@H]2C1(C)C ZINC000255262192 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@@]3(C)CC(=O)[C@]4(O)C5=C(C=C[C@]4(O)C3)C(=O)c3c(ccc([C@H]4C[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)C(=O)C=C6N)[C@@H](C)O4)c3O)C5=O)O[C@H]2C)C=CC1=O ZINC000255262200 KD 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]2O ZINC000255262209 KD 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]2O ZINC000255262210 KD Annotated Mild CC(=O)O[C@@H]1[C@@H]2O[C@H]2[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]2[C@H](O)[C@]3(C)O[C@]3(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000255262321 KD Annotated Anodyne CO[C@@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@H]5[C@@H](C(=O)[C@H](O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O ZINC000255262327 KD 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]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@H]6[C@]5(C)CC[C@H]4[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@H]1O ZINC000255262337 KD Annotated Anodyne C=C1[C@@H](O)CC(=O)[C@@H](C)/C=C(\C)C[C@@H](O)[C@]2(O)O[C@H](CC[C@H]2O)C[C@H](O)CC[C@@H](O)[C@@H](CCCC)OC(=O)[C@@H](C)[C@@H](O)[C@@H]2O[C@H]12 ZINC000255262352 KD Annotated Mild COC(=O)[C@H]1[C@@H](C)O[C@@H]2[C@H](C)C(=O)[C@@H]3O[C@]12O[C@H]([C@@H](C)/C=C(C)/C=C/C(=O)C1=C(O)CN(C)C1=O)[C@H]3C ZINC000255262358 KD Annotated Mild C[C@H]1[C@H](C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@H]13 ZINC000255262364 KD Annotated Anodyne in-vitro 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CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4C[C@H](OS(=O)(=O)O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](OC)[C@H]1O ZINC000255262399 KD Annotated Anodyne CC[C@]1(O)C[C@@H](O[C@H]2C[C@@H](NC)[C@H](O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000255262437 KD Annotated Clean 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](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000255262438 KD Annotated Clean C[C@H]1C(=O)O[C@]2(O[C@H]3C[C@@H]4[C@H]5C[C@H]6O[C@]67[C@@H](O)C=CC(=O)[C@]7(C)[C@@H]5CC[C@]4(C)[C@H]3[C@@](C)(O)[C@@H]2O)[C@@H]1C ZINC000255262451 KD Annotated Mild CC(=O)O[C@@H]1CO[C@@H](O[C@@H]2C[C@H](O)C[C@@H]3CC[C@H]4[C@H]5C[C@]6(C)O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@H]4[C@@]32C)[C@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O 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C=C1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](O)C[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](OC(C)=O)[C@@H]7OC(C)=O)[C@@]6(C)[C@H]5CC[C@@]4(C)[C@H]3[C@@H]2C)[C@H](O)[C@@H]1O ZINC000255262562 KD Annotated Mild C=C1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[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](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@H](O)[C@H]1O ZINC000255262563 KD Annotated Mild CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C(=O)C[C@]3(C)[C@@H](C(C)=O)CC(=O)[C@]43O)C2)[C@H]1O ZINC000255262625 KD Annotated Anodyne CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C(=O)C[C@]3(C)[C@@H](C(C)=O)CC(=O)[C@]43O)C2)[C@@H]1O ZINC000255262626 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3CC[C@]45C[C@]46CC[C@]4(C)[C@@H]([C@H](C)[C@H]7C[C@H](O)C(C)(C)O7)[C@@H](O)C[C@@]4(C)[C@H]6CC[C@H]5C3(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O 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C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C[C@@H](O)[C@@H]4[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255262789 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C[C@@H](O)[C@@H]4[C@@H]([C@]6(C)CC[C@@H](C(C)(C)O)O6)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255262790 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C[C@@H](O)[C@@H]4[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255262791 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C[C@@H](O)[C@@H]4[C@@H]([C@]6(C)CC[C@@H](C(C)(C)O)O6)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255262792 KD Annotated Anodyne CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C[C@@H](O)O[C@H]4O3)[C@H]1C[C@@H](O)[C@H](OC(=O)[C@H](C)[C@H](C)OC(C)=O)[C@]21CO1 ZINC000255262902 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4CC[C@]5(C)[C@H]6CCC7=CO[C@@]8(C)OC[C@@H](OC(=O)[C@@H]6C[C@@H](O)[C@@]5(O)[C@H]4O)[C@@H]78)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255262987 KD Annotated Anodyne CN[C@@]1(C)C[C@H](c2ccc3c(c2O)C(=O)c2c(cc([C@](O)(C(=O)OC)[C@H]4O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]4O)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 ZINC000255263122 KD Annotated Clean C=C1CC[C@@H](OC(C)=O)[C@]2(C)[C@H]([C@@H](C)[C@H](OC(C)=O)[C@@H]3O[C@@H]32)[C@@H](O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000255263135 KD Annotated Reactive CO[C@H]1O[C@@H](OC)[C@H]2O[C@@]12[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@@H]1[C@@]24COC(=O)C[C@@H]2OC(C)(C)[C@@H]4CC(=O)[C@]13C ZINC000255263289 KD Annotated Anodyne CC(C)(/C=C/C[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[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)OO ZINC000255263324 KD Annotated Reactive CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H](/C=C/[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](OC)[C@H]1O ZINC000255263360 KD Annotated Anodyne CC1=C[C@@H]([C@@H](O)[C@@H](C)[C@@H]2[C@@H]3[C@]4(O)O[C@@]5(CC[C@@]32C)[C@H](O)[C@]23OC(=O)C[C@H]2OC(C)(C)[C@@H]3CC[C@H]5C4=O)OC1=O ZINC000255263395 KD Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1CC[C@]23CO[C@](OC)(C(=O)OC)[C@H]2[C@@]2(C)[C@H](O[C@]4(C)[C@H]5C[C@H](O[C@@H]6OC=C[C@@]65O)[C@]24O)[C@@H]2OC[C@@]1(C)[C@H]23 ZINC000255263398 KD Annotated Anodyne CC(=O)OC[C@]12O[C@H]1[C@@H](OC(C)=O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C\c4ccccc4)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]12 ZINC000255263428 KD Annotated Anodyne CC(=O)OC[C@]12O[C@H]1[C@@H](OC(C)=O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccccc4)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]12 ZINC000255263429 KD Annotated Anodyne C=C1/C=C\[C@H](OC(C)=O)[C@@]2(C)C[C@@H](OC(C)=O)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 ZINC000255263444 KD Annotated Reactive C=C1/C=C/[C@H](OC(C)=O)[C@@]2(C)C[C@@H](OC(C)=O)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 ZINC000255263445 KD Annotated Reactive C=C1CC[C@@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(CO3)[C@H]2[C@@H](OC(C)=O)[C@@]2(O)[C@H](C)C(=O)O[C@@H]2[C@@H]1Cl ZINC000255263580 KD Annotated Reactive CC(=O)OC[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@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC(C)=O)C(C)(C)[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255263596 KD Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)[C@@H]3C[C@@]45CN(C)C[C@@H](CCC6=C4[C@@H]3CC6)[C@@]53CC[C@](O)(C(C)C)OC3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12 ZINC000255263815 KD Annotated Anodyne CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46C[C@H](O)[C@]23C)O1 ZINC000255263884 KD Annotated Anodyne CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@@H](O)[C@H](O)[C@]3(C)[C@H]4CC[C@@H]5C(C)(C)[C@H](O[C@H]6OC[C@@H](O)[C@@H](O)[C@H]6O)CC[C@]56C[C@]46C[C@H](O)[C@]23C)O1 ZINC000255263886 KD Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H](C)C[C@]2(O)[C@]23O[C@@]1(CO)[C@@H](O)[C@@]1(O2)C(=O)C(C)(C)C[C@H]1[C@@]3(C)O ZINC000255263920 KD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@H]4OC(=O)[C@@](C)(O)[C@@]5(C)C(=O)C[C@@H](C)[C@@H]([C@@H]45)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](OC(C)=O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@@]12C ZINC000255263930 KD 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]([C@H](O)[C@H](O)[C@@H]3[C@@]12O)[C@@]4(C)CC[C@H]5OC(=O)c1ccc(OC)c(OC)c1 ZINC000255263935 KD Annotated Anodyne C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC=C5[C@@H]4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1 ZINC000255263964 KD Annotated Mild CC[C@@]1(O)C[C@@H](O)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](O)[C@@H](O[C@@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@@H](C)O2)[C@@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000255263994 KD Annotated Clean CO[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2CC[C@@](C)(O)C(=O)/C=C/[C@H]3O[C@H]3[C@H](CO[C@H]3O[C@@H](C)[C@H](O)[C@H](OC)[C@H]3OC)[C@@H](C)OC(=O)/C=C/[C@H]2C)[C@H]1O ZINC000255264023 KD Annotated Mild CO[C@@H]1[C@@H](OC[C@H]2[C@@H]3O[C@@H]3/C=C/C(=O)[C@](C)(O)CC[C@@H](O[C@H]3O[C@@H](C)C[C@@H](OC)[C@@H]3O)[C@H](C)/C=C/C(=O)O[C@@H]2C)O[C@@H](C)[C@H](O)[C@H]1OC ZINC000255264024 KD Annotated Mild CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[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]3[C@@H](O)C[C@]12C ZINC000255264027 KD Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@H]2[CH][C@H](OC)[C@@H](OC)[C@H](OC)[C@H]2[C@H]2[C@@H]([CH][C@H]3OCO[C@@H]3[C@@H]2O)C[C@H](C)[C@]1(C)O ZINC000255264074 KD Annotated Anodyne CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@H](C[C@H](O[C@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000255264075 KD Annotated Anodyne C=C1[C@@H](Cl)[C@H]2OC(=O)[C@@H](C)[C@@]23O[C@]1(O)C[C@@H](OC(C)=O)[C@]1(C)[C@H](OC(C)=O)CC[C@@](O)(CCl)[C@H]1[C@H]3OC(C)=O ZINC000255264109 KD Annotated Reactive CC(=O)O[C@H]1C[C@@H](C)O[C@H]2O[C@@H]3C[C@@H]4C[C@@H]5O[C@]56[C@H]([C@H](O)C(=O)[C@]5(C)[C@@H](c7ccc(=O)oc7)CC[C@]65O)[C@@]4(C)C[C@H]3O[C@@]12O ZINC000255264114 KD Annotated Anodyne CC(C)=C[C@H](CC[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@H]4[C@]3(C=O)CC[C@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255264222 KD Annotated Mild CC1=CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OS(=O)(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000255264299 KD Annotated Anodyne COc1cc2cc(c1Cl)N1C[C@@H](O)[C@](C)(O)C(=O)N[C@@H](C)C(=O)O[C@H](CC1=O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@@H]2OC ZINC000255264311 KD Annotated Anodyne COc1cc2cc(c1Cl)N1C[C@@H](O)[C@@](C)(O)C(=O)N[C@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@H]2OC ZINC000255264312 KD Annotated Anodyne C=C1[C@@H]2CC[C@@H]3[C@@](C[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]4C(C)(C)CCC[C@@]34CO)(C2)[C@@H]1O ZINC000255264318 KD Annotated Mild C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@]3(CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@H]1O)CO3 ZINC000255264321 KD Annotated Reactive CC1=C[C@@H]([C@H]2O[C@]34C(=O)C[C@]5(O)C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7CC[C@H]5[C@@]35O[C@H]5C[C@@H]4[C@@H]2C)OC1=O ZINC000255264362 KD Annotated Anodyne CO[C@H]1[C@H](O)CO[C@@H](OC[C@@H](C)C/C=C/[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@]4(O)C[C@H](O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)[C@@H]1O ZINC000255264367 KD Annotated Anodyne CO[C@H]1[C@H](O)CO[C@@H](OC[C@H](C)C/C=C/[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@]4(O)C[C@H](O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)[C@@H]1O ZINC000255264368 KD Annotated Anodyne C[C@H]1CCCCCCCCCCCCC[C@@H]2OC(=O)[C@H](C)[C@H]2C(=O)O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O1 ZINC000255264398 KD Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3C[C@@H](O)[C@@H]4[C@@]5(O)[C@@H](C[C@@]42O[C@]13O)[C@@H]1CN2C[C@@H](C)CC[C@@H]2[C@@](C)(O)[C@H]1[C@@H](O)[C@@H]5OC(=O)[C@@](C)(O)CC ZINC000255264472 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]4C ZINC000255264473 KD Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC(C)=O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@@H]32)[C@@H]14 ZINC000255264476 KD Annotated Anodyne C=C1CC[C@]2(C)CC[C@]3(C)[C@H]4[C@H](OC(C)=O)[C@@H](O)[C@@]56CO[C@H](O)[C@@]4(CC[C@@]3(C(=O)OC)[C@]2(O)C1)[C@@H]5C[C@@H](O)[C@H](O)[C@@H]6C ZINC000255264520 KD 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]4[C@H](O)[C@@H](O)[C@]4(C)[C@@H]([C@@H](C)O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255264528 KD Annotated Anodyne CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@H]3[C@H](O)[C@@H](O)[C@]3(C)[C@H]([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](C)O1 ZINC000255264529 KD Annotated Anodyne C=C[C@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000255264570 KD Annotated Mild C/C(=C\C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](C(C)C)CC[C@]3(C)[C@@H](O)CC[C@](C)(O)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O)CCO ZINC000255264576 KD 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(=O)[C@]3(O)O[C@H]([C@H](O)C(C)(C)O)C[C@@H](C)[C@@H]3[C@@]12C ZINC000255264583 KD Annotated Anodyne CC(=O)[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@H]5O[C@]5(CCO1)[C@@H]2O)[C@]3(C)[C@]41CO1 ZINC000255264598 KD Annotated Anodyne C[C@@H]1CC(=O)OC[C@@]23CCC(CO)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OC[C@H]1O)[C@@]3(C)[C@]21CO1 ZINC000255264613 KD Annotated Anodyne C[C@H](O)[C@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@@]4(COC(=O)C[C@@H](C)[C@H](O)CO1)[C@]2(C)[C@]31CO1 ZINC000255264614 KD Annotated Anodyne CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@H]3C[C@H]4C[C@@H](O)O[C@H]4O3)[C@H]1C[C@@H](O)[C@H](OC(=O)C(C)C)[C@]21CO1 ZINC000255264618 KD 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(C)=O)[C@H](C)[C@@H](C)[C@@H](O)[C@@H]3[CH][C@H](O)[C@H](OC)[C@H](OC)[C@H]3[C@H]12 ZINC000255264645 KD Annotated Anodyne C=C[C@@](C)(O)CC[C@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](OC(C)=O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@@H]21 ZINC000255264794 KD Annotated Mild COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3C[C@@H](C)[C@](O)(/C=C/[C@@H](C)O)C(C)(C)C3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O ZINC000255264830 KD Annotated Anodyne COc1cc(/C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3C[C@@H](C)[C@](O)(/C=C/[C@@H](C)O)C(C)(C)C3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O ZINC000255264831 KD 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@H](O)C(C)=C[C@H]4[C@]1(O3)[C@@H](C)[C@H]2OC(=O)c1ccccc1 ZINC000255264911 KD Annotated Mild CC(=O)O[C@H]1[C@@H](O)CO[C@H](O[C@@H]2CC[C@@]34C[C@@]35CC[C@@]3(C)[C@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)[C@H](O)C[C@@]3(C)[C@H]5C[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]4C2(C)C)[C@H]1O ZINC000255265285 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@H]1O ZINC000255265290 KD Annotated Anodyne CO[C@H]1[CH][C@@H]2[C@H](OC(C)=O)[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](OC)[C@H]1OC ZINC000255265339 KD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(COC(=O)c4ccoc4)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(=O)[C@@](C)(O)[C@@H](C)c5ccncc5C(=O)OC[C@]2(C)O[C@]13[C@@]4(C)O ZINC000255265380 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]2(C)COC(=O)c2cnccc2[C@H](C)[C@@](C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]13COC(=O)c1ccoc1)[C@]4(C)O ZINC000255265387 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@@]34O[C@@]2(C)COC(=O)c2cnccc2[C@H](C)[C@@](C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]13COC(=O)c1ccoc1)[C@]4(C)O ZINC000255265394 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(=O)C(C)C)[C@@H]2[C@@H](O)[C@@]34O[C@@]2(C)COC(=O)c2cnccc2[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c2ccc(=O)n(C)c2)[C@H](OC(C)=O)[C@@]13COC(=O)C(C)C)[C@]4(C)O ZINC000255265875 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C(=O)O)O[C@H]1O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C5=CC(C)(C)CC[C@@]5(C(=O)O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C ZINC000255265885 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C(=O)O)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2C4=CC(C)(C)CC[C@]4(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]23C)C1(C)C ZINC000255265891 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CCC6=C(CC[C@H]7[C@H]6CC[C@H]6C(C)(C)C(=O)CC[C@]76C)[C@]4(C)CC(C)(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255266082 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@]4(O)[C@H](C[C@@H](O)[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O ZINC000255266162 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@]4(O)[C@@H](C[C@@H](O)[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000255266164 KD Annotated Anodyne C=C1[C@@H](O)[C@]23C[C@@]1(O)C[C@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3OC(C)=O ZINC000255266891 KD Annotated Mild CC[C@@H](C)C(=O)O[C@H](C)[C@@]1(O)[C@@H](C)O[C@@H](O[C@H]([C@H](C)O)[C@H](CCOC(C)=O)OC(=O)[C@@H]2NC(=S)S[C@H]2C)C[C@H]1OC ZINC000255267228 KD Annotated Anodyne CC[C@@H](C)C(=O)O[C@@H](C)[C@@]1(O)[C@@H](C)O[C@@H](O[C@H]([C@H](C)O)[C@@H](CCOC(C)=O)OC(=O)[C@@H]2NC(=S)S[C@H]2C)C[C@H]1OC ZINC000255267236 KD Annotated Anodyne CNc1ccccc1C(=O)O[C@H]1C[C@]2(C)[C@@H](O)C[C@]3(C)[C@@]4(O[C@@H]4C[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)(CO)[C@@H]5CC[C@]43C)[C@@H]2C[C@@]1(C)C=O ZINC000255267275 KD Annotated Mild 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C=C1C[C@]23[C@@H]4C(=O)[C@H]1[C@@H](OC(C)=O)[C@H]2[C@]12[C@H](OC(C)=O)[C@@H](OC(=O)c5ccccc5)[C@@H](OC(C)=O)[C@@](C)(C=O)[C@H]1[C@H]([C@@H]3OC(C)=O)N(C)[C@H]42 ZINC000255268916 KD 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](O)C[C@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(C)=O)[C@]6(C)[C@](O)(C(C)=O)CC[C@]76O)C5)O[C@@H]4C)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255268964 KD 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]4[C@H](O)C[C@H](O[C@@H]5CC[C@@]6(C)C(=CC[C@@]7(O)[C@@H]6C[C@@H](OC(C)=O)[C@]6(C)[C@](O)(C(C)=O)CC[C@]67O)C5)O[C@@H]4C)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255268968 KD Annotated Anodyne CO[C@H]1[C@@H](O)C[C@@H](O[C@H]2C[C@@H](O[C@@H]3C(=O)c4c(cc5cc(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)C6)cc(O)c5c4O)C[C@@H]3[C@H](OC)C(=O)[C@H](O)C(C)C)O[C@@H](C)[C@H]2O)O[C@H]1C ZINC000255268988 KD Annotated Anodyne CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)O[C@@H](O)C[C@H]4OC)C[C@H]3OC)C[C@H]2OC)O[C@H](C)[C@H]1O ZINC000255269278 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](C)O[C@H](O)C[C@@H]4OC)C[C@@H]3OC)C[C@@H]2OC)O[C@@H](C)[C@@H]1O ZINC000255269280 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3[C@H](O)[C@@H](O)[C@]3(C)[C@H](C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1 ZINC000255269310 KD Annotated Anodyne CC[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1([C@@]45c6ccccc6N[C@@H]4N4C(=O)[C@]6([C@H](C)O)SS[C@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O ZINC000255269314 KD Annotated Reactive CC(C)=C[C@@H]1C[C@](C)(O)[C@H]2[C@@H]3CC[C@H]4[C@](C)(CC[C@@H]5C(C)(C)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O)CC[C@@]54C)[C@@]34CO[C@@]2(C4)O1 ZINC000255269316 KD Annotated Anodyne CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 ZINC000255269317 KD Annotated Anodyne CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O ZINC000255269361 KD Annotated Anodyne CO[C@@H]1OC[C@@]23[C@H](C[C@H](O)[C@]4(C)[C@H]5C(=O)C[C@H](c6ccoc6)[C@@]5(C)[C@H](O)C(=O)[C@H]42)[C@@]1(C)[C@@H](OC(C)=O)C[C@H]3O ZINC000255269433 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@]23C[C@]23CC[C@]4(C)C(=O)[C@](C)(O)[C@H]5[C@@H]4[C@](O[C@@H]4[C@H](C)C(=O)O[C@H]54)(O2)C(=O)[C@H]13 ZINC000255269475 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4[C@@H]4O[C@@H]4[C@]46OC(=O)[C@@]7(CCC(C)(C)C[C@H]74)CC[C@]65C)C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255269476 KD Annotated Anodyne C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)C[C@@]3(O)O[C@]4(C)COC(=O)[C@H]3[C@@H]42)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000255269483 KD Annotated Mild C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)C[C@@]3(O)O[C@]4(C)COC(=O)[C@H]3[C@@H]42)[C@@H](OC=O)[C@H](OC(=O)[C@@H](O)[C@@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O ZINC000255269484 KD Annotated Mild CC1=C[C@]2(C[C@@H](C)[C@H]3C[C@@H]4O[C@@]45[C@@H]4[C@H](O)C[C@H]6C(C)(C)O[C@@H]7CC(=O)O[C@]67C[C@@]4(O)CC(=O)[C@]35O2)OC1=O ZINC000255269590 KD Annotated Anodyne CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]4OC[C@]3(CC[C@]21C)C[C@H]4O ZINC000255269596 KD 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[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 ZINC000255269611 KD Annotated Anodyne C/C=C/CCC/C=C/C=C/CCCCC/C=C/C(=O)C(C)(C)C(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O ZINC000255269634 KD Annotated Mild C=C1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)C[C@]3(O)O[C@@]4([C@H](C)C(=O)O[C@@H]4[C@H](Cl)C3=C)[C@H](OC(C)=O)[C@H]12 ZINC000255269673 KD Annotated Reactive CC(C)=CC[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(C)=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C[C@H]4[C@]3(C)C(=O)C[C@]12C ZINC000255269828 KD 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]2O ZINC000255269964 KD 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]2O ZINC000255269965 KD 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]2O ZINC000255269966 KD Annotated Mild C[C@H](O)[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](O)CC[C@]4(C)C3=CC[C@]12C ZINC000255269970 KD 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)[C@@](C)(O)CC)CC[C@@]3(C)[C@@H]5[C@@H](OC(C)=O)[C@@H](O)[C@H]4[C@@]21O ZINC000255269977 KD 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)[C@@](C)(O)CC)CC[C@@]3(C)[C@@H]5[C@@H](OC(C)=O)[C@@H](O)[C@H]4[C@@]21O ZINC000255269978 KD 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)[C@@](C)(O)CC)CC[C@@]3(C)[C@@H]5[C@@H](OC(C)=O)[C@@H](O)[C@H]4[C@]12O ZINC000255269979 KD Annotated Anodyne CO[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@H](O)C[C@@]4(O)[C@@H]5[C@@H](O)C[C@H]([C@H](C)CC[C@H](O)C(C)C)[C@@]5(C)CC[C@H]34)[C@H]2O)OC[C@@H](O)[C@@H]1O ZINC000255269988 KD Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC(=O)c7ccc(OC)cc7)C[C@](O)([C@@H](C[C@]23O)[C@@H]14)[C@H]5[C@H]6O ZINC000255270343 KD Annotated Anodyne CC[C@H]1C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000255270559 KD Annotated Mild COC(=O)C[C@@H]1[C@]2(COC(C)=O)[C@]3(O)C[C@@]1(C)[C@H](OC(C)=O)[C@]3(OC(C)=O)[C@H]1O[C@]3(C)C[C@@H]4[C@](C)([C@@H](OC(C)=O)c5ccoc5)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(O)[C@]14O3 ZINC000255270577 KD Annotated Anodyne CC[C@H]1/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](NC(C)=O)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@@H](O)C[C@H](O)C/C=C/C(=O)O[C@H]1C)C[C@@H](O)[C@H]2C(=O)OC ZINC000255270580 KD Annotated Anodyne CO[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@H](C2)[C@H](O)C[C@@]2(O)[C@@H]4[C@@H](O)C[C@H]([C@H](C)CC[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)C(C)C)[C@@]4(C)CC[C@H]32)OC[C@@H](O)[C@@H]1O ZINC000255270581 KD Annotated Anodyne C/C1=C\C(=O)OC[C@@]23CCC(CO)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OC[C@@H]1O)[C@@]3(C)[C@]21CO1 ZINC000255270614 KD Annotated Anodyne C/C1=C\C(=O)OC[C@]23CCC(CO)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OC[C@@H]1O)[C@@]3(C)[C@]21CO1 ZINC000255270615 KD Annotated Anodyne C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]4O)CC[C@@]3(C)[C@@H]2C[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@H]1O ZINC000255270643 KD Annotated Mild C=C1C[C@@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](OC(=O)Cc4ccc(O)cc4)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000255270814 KD Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3O[C@@H]3[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2C[C@@H]3[C@@H]([C@H](CO)[C@@H]4C[C@@]3(C)[C@@](C)(O)C(=O)O4)[C@@]12C ZINC000255270869 KD Annotated Anodyne CC(C)=CCCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255270931 KD Annotated Anodyne CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@](C)(CC[C@@H]43)C5=O)[C@H]2OC(C)=O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255270935 KD Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@](C)(CC[C@@H]43)C5=O)[C@H]2OC(C)=O)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255270936 KD Annotated Anodyne CCC(=O)O[C@@H]1[C@H]2C[C@H](OC(C)=O)[C@@H]3[C@]1([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(O)[C@@H](CC(=O)C1(C)C)[C@]3(C)O)[C@@H](OC(C)=O)[C@@]2(C)OC(C)=O ZINC000255270955 KD Annotated Anodyne CC(=O)O[C@H]1C/C(C)=C\[C@H]2OC(=O)[C@@]3(C)O[C@@]23[C@H](OC(C)=O)[C@@H]2[C@]3(C)O[C@@H]3C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1OC(C)=O ZINC000255271142 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@@]34O[C@@]2(C)COC(=O)c2cccnc2[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c2ccc(=O)n(C)c2)[C@H](OC(C)=O)[C@@]13COC(=O)C(C)C)[C@]4(C)O ZINC000255271235 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4=CC=C5[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255271261 KD 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](CC=O)C[C@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1OC ZINC000255271302 KD Annotated Mild CO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]([C@H](C)/C=C/[C@H](C)[C@H](C)CO)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O ZINC000255271320 KD Annotated Anodyne CO[C@@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@]4(O)[C@H](CC[C@]5(C)[C@@H]([C@H](C)/C=C/[C@@H](C)[C@H](C)CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]45)[C@@]3(C)CC2)OC[C@@H](O)[C@H]1O ZINC000255271321 KD Annotated Anodyne CO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]([C@H](C)/C=C/[C@@H](C)[C@H](C)CO)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O ZINC000255271322 KD 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@H](SC[C@@H](NC(C)=O)C(=O)O)[C@H]2O[C@@H]2[C@]1(O)CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000255271362 KD 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@@H](SC[C@@H](NC(C)=O)C(=O)O)[C@H]2O[C@@H]2[C@]1(O)CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@H]1OC ZINC000255271363 KD Annotated Anodyne CO[C@@H]1C[C@H]2C=C[C@H]3C[C@H]4O[C@]2(/C(C)=C/[C@@H]2COC(=O)CCC5=C(/C=C/OC[C@H](O)[C@H]2OC1=O)C(=O)OC5=O)[C@@H]3[C@@H](O)[C@H]4C ZINC000255271365 KD Annotated Reactive CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@H](O)[C@]34CC[C@H]5[C@@H](C[C@@H](O)[C@@]6(O)CC=CC(=O)[C@]56C)[C@@H]3[C@@H](O)C[C@@H]42)C1 ZINC000255271378 KD Annotated Mild CC[C@@H](C)C(=O)O[C@@H]1OC[C@]23[C@@H](O)[C@H](O)[C@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](O)[C@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]321 ZINC000255271486 KD Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1OC[C@]23[C@@H](O)[C@@H](O)[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@@H](O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 ZINC000255271487 KD Annotated Anodyne CC(C)[C@H](/C=C/[C@@H](C)[C@H]1[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CCO[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000255271506 KD Annotated Anodyne CC(C)[C@H](/C=C/[C@@H](C)[C@H]1[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000255271507 KD Annotated Anodyne C=C(C)[C@H](O)CC[C@](C)(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@H]1[C@@H](O)C[C@@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CC[C@]12C ZINC000255271577 KD Annotated Mild C=C(C)[C@H](O)CC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255271578 KD Annotated Mild C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]([C@@](C)(O)CC[C@@H](O)C(C)(C)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255271593 KD Annotated Anodyne C[C@H](CC(=O)[C@H](O)C(C)(C)O)[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@@]35[C@@H](O)C[C@]12C ZINC000255271602 KD Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[C@@H](O[C@@H]2[C@H](C(C)C)CC[C@]3(C)[C@@H](O)CC[C@](C)(O)[C@@H]23)[C@@H]1O ZINC000255271609 KD Annotated Anodyne C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)C[C@H](O)[C@]3(C)C=C3[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255271621 KD Annotated Mild COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O2)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000255271687 KD Annotated Clean CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)[C@@](C)(C6=CC(=O)O[C@@H]6C)CC[C@@H]5[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1 ZINC000255271776 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3CC4=CC[C@H]5C(=O)[C@@](C)(C6=CC(=O)O[C@H]6C)CC[C@@H]5[C@@]4(C)C[C@H]3O)O[C@@H]2C)O[C@@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1 ZINC000255271777 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)CC[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@@]2(O)[C@H](/C=C\1C)OC(=O)[C@@H]2C ZINC000255271814 KD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@@]3(CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@]21O)CO3 ZINC000255271815 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(CC[C@]5(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]35C)C[C@@]43CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000255271846 KD 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@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000255271847 KD Annotated Anodyne CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@@]23C)C1 ZINC000255271849 KD Annotated Mild CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@]23C)C1 ZINC000255271850 KD Annotated Mild CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@@]32C)C1 ZINC000255271851 KD Annotated Mild CO[C@@H]1C(O)=C(C(C)=O)C(=O)[C@@]2(O[C@H]3C[C@@H](O[C@@H]4C[C@H](O)[C@@H](O[C@@H]5C[C@@](C)(O)[C@@H](O)[C@@H](C)O5)[C@H](C)O4)[C@@H](O)[C@H](C)O3)C(=O)c3c(cc4cc(O[C@@H]5C[C@](C)(O)[C@H](O)[C@H](C)O5)c(C)c(O)c4c3O)C[C@@H]12 ZINC000255271914 KD Annotated Mild COC(=O)[C@@]1(OC)OC[C@@]23[C@H]1[C@@]1(C)[C@@H](O[C@@]4(C)[C@H]5C[C@H](O[C@H]6OC=C[C@@]56O)[C@]41O)[C@@H]1OC[C@@](C)([C@@H](O)C[C@H]2OC(=O)/C=C/c2ccccc2)[C@@H]13 ZINC000255271915 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](C[C@H](O)[C@]4(CO)[C@@H]3CC[C@@H]3[C@@H]([C@@](C)(O)CC/C=C(\C)CO)CC[C@]34C)C2(C)C)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000255271927 KD Annotated Anodyne CC(C)=C[C@@H]1C[C@](C)(O)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000255271948 KD Annotated Mild CC1=CC(=O)[C@]2(O)[C@]3(O)C(=O)c4ccc([C@H]5CC[C@H](O[C@H]6CC[C@H](O)[C@H](C)O6)[C@H](C)O5)c(O)c4C(=O)[C@@]3(S)C[C@@H](O[C@H]3CC[C@H](N)[C@H](C)O3)[C@]2(O)C1 ZINC000255271953 KD Annotated Mild 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]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3C[C@H](O)[C@]12CO ZINC000255271969 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000255272030 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@H]4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000255272031 KD Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@H]2C[C@@]3(C)[C@H](C[C@@H](O)[C@H]4[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000255272032 KD Annotated Anodyne C[C@H]([C@H](O)CC(=O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@]12C ZINC000255272144 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(/C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C ZINC000255272150 KD Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)[C@H](C)CC)[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)(C=O)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O ZINC000255272167 KD Annotated Mild CC(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]3O[C@@H]3[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2C[C@@H]3[C@H]([C@H](C(=O)O)[C@H]4C[C@]3(C)[C@@](C)(O)C(=O)O4)[C@@]12C ZINC000255272207 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@@]5(C)[C@H]4CC[C@H]4[C@@H]6[C@]7(C)O[C@H](C(C)(C)O)C[C@@H]7O[C@]67C[C@@]45CO7)C3(C)C)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255272241 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@@H]5[C@]6(C[C@]34CO6)O[C@@H]3C[C@H](C(C)(C)O)O[C@]53C)C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000255272242 KD Annotated Anodyne CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(C)=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C[C@H]4[C@]3(C)C(=O)C[C@]12C ZINC000255272245 KD Annotated Mild C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(CO2)[C@@H]1[C@@H]3O ZINC000255272268 KD Annotated Reactive CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1=C(O)C3=O ZINC000255272278 KD Annotated Mild C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]2(C[C@@]2(O)[C@@H]5CN6C[C@@H](C)CC[C@H]6[C@@](C)(O)[C@@]5(O)[C@@H](O)C[C@@]42O)OC[C@]13O ZINC000255272304 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](OC(=O)c3cccc(O)c3)[C@H](C)O[C@@H](O[C@H]3C[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C(C)[C@@H]5CC[C@H](N)C(=O)O)C(C)(C)[C@@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000255272374 KD Annotated Anodyne CC(C)[C@](O)(CC[C@@H](C(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@@]21C)[C@@H](C)O ZINC000255272387 KD Annotated Anodyne C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@H]4[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)C[C@@H](O)[C@]54O)C[C@H]3O[C@@H]2O1 ZINC000255272463 KD Annotated Anodyne COC(=O)CC(=O)O[C@@H]1CC[C@@H](O[C@@H]2CC[C@@H](O[C@@H]3C[C@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@]5(O)C(=O)C[C@@](C)(O)C[C@]5(O)C=C4)O[C@H](C)[C@H]3O)O[C@H]2C)O[C@H]1C ZINC000255272488 KD Annotated Mild CCCC[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@H](O)[C@H]2C(=O)O)C[C@H](O)C[C@H](O)C/C=C/C(=O)O1 ZINC000255272516 KD Annotated Anodyne CCCC(=O)O[C@H]1/C=C(\C)[C@H](O)[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O ZINC000255272537 KD Annotated Anodyne CCCC(=O)O[C@H]1/C=C(\C)[C@@H](O)[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O ZINC000255272538 KD Annotated Anodyne C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)CO)C[C@H](O)[C@]3(C)C=C3[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255272560 KD Annotated Mild C=CC(C)(C)OC[C@H]1O[C@H](O[C@H]2C3=C([C@H](C)CO)C[C@H](O)[C@]3(C)C=C3[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000255272561 KD Annotated Mild CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@H]3O[C@@H](CO[C@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000255272583 KD Annotated Anodyne CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255272584 KD Annotated Anodyne COC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](Oc4c5c(c(-c6ccc7c(c6)OCO7)c6cc(OC)c(OC)cc46)C(=O)OC5)[C@H](O)[C@H]3O)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC ZINC000255272632 KD Annotated Anodyne in-vitro CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2O)[C@]4(C)O ZINC000255272633 KD Annotated Anodyne CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000255272635 KD Annotated Anodyne CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@H]2[C@@H](O)C[C@@H]2[C@]3(C)CC[C@H]3C(C)(C)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@H]4O)CC[C@]23C)O1 ZINC000255272636 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@H]2[C@@H](O)CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@H]6[C@@](C)(O)C[C@H](C=C(C)C)O[C@@]67C[C@]45CO7)C3(C)C)[C@@H]2OC(C)=O)O[C@H](CO)[C@H]1O ZINC000255272719 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OC[C@H](O)/C(C)=C/C(=O)OC[C@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000255272897 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OC[C@H](O)/C(C)=C/C(=O)OC[C@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000255272898 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OC[C@H](O)/C(C)=C/C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000255272899 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OC[C@H](O)/C(C)=C/C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000255272900 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2[C@H](C)[C@@H](O)C[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)CC/C(C)=C\[C@H]2OC(=O)[C@@H](C)[C@@]21O ZINC000255272912 KD Annotated Anodyne C=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1C(=O)O ZINC000255272916 KD Annotated Mild C=C1[C@@H](O)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 ZINC000255272930 KD Annotated Mild COC[C@H]1O[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)C=C([C@H]4CC[C@H]5[C@]6(C)CC[C@@H](C(C)(C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)O[C@H]6[C@H](O)C[C@]45C)CC[C@@H]3O2)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O ZINC000255273027 KD Annotated Anodyne C=C(C)CC[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000255273042 KD Annotated Mild C=C(C)CC[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CCc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000255273043 KD Annotated Mild C[C@H]([C@@H](O)CCC(C)(C)O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]4(C)[C@H]3CC[C@@]21C ZINC000255273060 KD 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]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2OC(C)=O)[C@H]1O ZINC000255273063 KD Annotated Mild CC[C@]1(O)C[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](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 ZINC000255273106 KD Annotated Clean 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CO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H]([C@H](O)C(=O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O ZINC000255273232 KD Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](COC(=O)/C=C/c3ccc(O)c(OC)c3)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H]2O)ccc1O ZINC000255273242 KD Annotated Anodyne CC1(C)CC[C@](O)([C@@H](CO)[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255273253 KD Annotated Anodyne CC(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@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3C(=O)C[C@]21C ZINC000255273264 KD 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]1C(=O)C[C@@]1(C)[C@H]2CC[C@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)CC[C@@]12C 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C=C1[C@@H]2O[C@]3([C@@H](OC(C)=O)[C@H]4[C@@]5(CC[C@H](OC(C)=O)[C@]4(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CO5)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl ZINC000255273519 KD Annotated Reactive C/C(=C\[C@H](O)[C@@H]1OC1(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C ZINC000255273528 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3C[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@H](C)CC[C@@H](O)C(C)(C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000255273530 KD Annotated Anodyne COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C6=C5C[C@H]5[C@](O)(COC(=O)/C(C)=C/COC(=O)[C@H](O)CC(=O)OC6)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 ZINC000255273551 KD 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)C6=C5C[C@H]5[C@](O)(COC(=O)/C(C)=C/COC(=O)[C@@H](O)CC(=O)OC6)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 ZINC000255273554 KD Annotated Mild CC(C)=CC/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[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 ZINC000255273696 KD Annotated Anodyne CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[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 ZINC000255273698 KD 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]2OC[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255273838 KD Annotated Anodyne CC1=C(C)C(=O)O[C@@](O)([C@H]2CO[C@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@@]2(O)[C@]43C)C1 ZINC000255273850 KD Annotated Mild 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]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3=CC[C@]12C ZINC000255273851 KD Annotated Anodyne C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)C[C@@H](O)[C@]54O)C[C@H]3O[C@@H]2O1 ZINC000255273999 KD Annotated Anodyne CC(=O)O[C@@H](C)[C@@H](C)C(=O)O[C@H]1[C@H]2OC(=O)[C@@]3(C)[C@@H]1C[C@]14C2=CO[C@H](OC(=O)CC(C)(C)O)[C@H]1C[C@H](O)[C@H]34 ZINC000255274039 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000255274083 KD Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@H]4[C@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@]43C)[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]23)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000255274084 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@H]4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000255274085 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@H]2[C@@H](OC(C)=O)[C@H]1O ZINC000255274099 KD Annotated Anodyne C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@H]2C[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000255274105 KD Annotated Mild C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O ZINC000255274143 KD Annotated Anodyne CCC(=O)O[C@@H]1CC(=O)O[C@@H](C)C/C=C/C=C/[C@H](O)[C@@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3O[C@H](C)[C@H](OC(=O)C(C)C)[C@@](C)(O)[C@@H]3O)[C@H](N(C)C)[C@H]2O)[C@H]1OC ZINC000255274171 KD Annotated Mild C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCC/C=C/C=C/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)(C)[C@@H]3O)O[C@H](C)[C@@H]1C ZINC000255274213 KD Annotated Mild CC1=C[C@H]2O[C@@H]3[C@H](O)[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC[C@@]5(C)O[C@@H]5C(=O)OC[C@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000255274346 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC[C@]5(C)O[C@@H]5C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000255274347 KD Annotated Anodyne C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255274426 KD Annotated Mild 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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](CC=O)C[C@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000255274820 KD Annotated Mild COC[C@@H](O)[C@H]1OC(=O)[C@@H](OC)C[C@H]2C=C[C@@H]3[C@H]4[C@H](O)[C@@H](COC)[C@@H](OC(=O)c5ccc[nH]5)[C@@H]3O[C@@]24/C(C)=C/[C@H]1C ZINC000255274873 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)C[C@@]4(O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000255274877 KD 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]2[C@]12CO[C@](OC)(C(=O)OC)[C@H]2[C@@]1(C)[C@H]3O[C@]2(C)[C@H]3C[C@H](O[C@@H]4OC=C[C@@]43O)[C@]12O ZINC000255275633 KD 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@]5(C)[C@H]6C[C@H](O[C@@H]7OC=C[C@@]76O)[C@]5(O)[C@@]4(C)[C@@H]4[C@@](OC)(C(=O)OC)OC[C@@]14[C@@H]32 ZINC000255275636 KD Annotated Anodyne CC(=O)O[C@@H]1C/C(C)=C\[C@@H]2OC(=O)[C@@]3(C)O[C@]23[C@H](OC(C)=O)[C@@H]2[C@](C)(C=C[C@@H](OC(C)=O)[C@]2(C)O)[C@H]1OC(C)=O ZINC000255275815 KD Annotated Anodyne CO[C@@H]1C[C@H](O[C@@H]2CC3=CC[C@@H]4C(=O)O[C@@H]5CO[C@]6(C)O[C@H](O)/C(=C/C[C@H]4[C@@]3(C)C[C@@H]2O)[C@H]56)O[C@H](C)[C@H]1O ZINC000255275824 KD Annotated Anodyne COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C1[C@]14OC(=O)C5=C1C[C@H]1[C@](O)(COC(=O)/C=C(\C)COC(=O)CCC(=O)OC5)[C@H]5C[C@H]5[C@]1(C)[C@@H]4C[C@]3(OO)[C@H]1C[C@H]12 ZINC000255275846 KD Annotated Reactive CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@@H]3OC(C)(C)O[C@@]34[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000255276074 KD 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](O)[C@]5(C)[C@](O)(C(C)=O)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255276124 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](O)[C@]3(C)[C@](O)(C(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 ZINC000255276127 KD Annotated Anodyne CO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2O[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@]4(O)C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)OC[C@@H](O)[C@@H]1O ZINC000255276224 KD Annotated Anodyne COC(=O)C[C@H]1[C@@]2(C)C[C@]3(O)[C@](OC(C)=O)([C@H]2OC(C)=O)[C@H]2O[C@]4(C)C[C@@H]5[C@](C)([C@@H](OC(C)=O)c6ccoc6)[C@@H](O)[C@@H](OC(C)=O)[C@@](O)([C@]25O4)[C@]13C ZINC000255276684 KD Annotated Anodyne C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](O)[C@]3(C)C=C3[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255276813 KD Annotated Mild C=C[C@](C)(CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@](C)(CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CCC[C@@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000255276863 KD Annotated Mild C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@@H](C(C)=O)[C@@]2(C)[C@@H]1OC(C)=O ZINC000255277209 KD 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[C@@]5(O)C=C4)O[C@@H]3C)O[C@H]2C)C=CC1=O ZINC000255277210 KD Annotated Mild CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000255277243 KD Annotated Anodyne CC(C)=CCC[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@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)C[C@H]1[C@@H](OS(=O)(=O)O)C3 ZINC000255277288 KD Annotated Anodyne CC(C)=CCC[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@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]1[C@@H](OS(=O)(=O)O)C3 ZINC000255277290 KD Annotated Anodyne C/C(=C\CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35C[C@@H](O)[C@]12C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000255277839 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255277981 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O[C@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@@]45O)[C@@]3(C)CC2)O[C@@H](C)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O ZINC000255277982 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255277989 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O ZINC000255277990 KD 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(=O)/C=C/[C@H]2O[C@@H]2[C@H]1C ZINC000255278011 KD Annotated Mild CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@]4(C)CC[C@]23C)O1 ZINC000255278015 KD Annotated Anodyne CC(C)=C(O)CC/C(C)=C/CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O ZINC000255278059 KD Annotated Anodyne CO[C@@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[C@@H]1O[C@H]1[C@@H](C)O[C@H](O[C@@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@@H](OC)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C[C@H]1OC(C)=O ZINC000255278060 KD Annotated Anodyne C[C@@H]1CC(=O)[C@H](O)[C@@]2(O)[C@H](O)[C@@]3(C)[C@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@@H]12 ZINC000255278083 KD Annotated Anodyne CC(=O)O[C@@H]1[C@]2(OC(C)=O)[C@H]3O[C@]4(C(C)C)C[C@@H]5[C@](C)([C@@H](OC(C)=O)c6ccoc6)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@](O)([C@]67COC(=O)C[C@@H]6[C@@]1(C)C[C@]27O)[C@]35O4 ZINC000255278141 KD Annotated Anodyne CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=C[C@H](O)[C@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]43)[C@H]56)C2)[C@@H]1O ZINC000255278152 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@@]34O[C@@]2(C)COC(=O)c2cccnc2C[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c2ccc(=O)n(C)c2)[C@H](OC(C)=O)[C@@]13COC(=O)C(C)C)[C@]4(C)O ZINC000255278187 KD Annotated Anodyne CC1(C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@H]6CC[C@@]5(C)[C@]4(C)C[C@@H]2O)[C@H]3C1 ZINC000255278190 KD Annotated Anodyne CC(=O)OC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255278225 KD Annotated Anodyne C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)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)[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C ZINC000255278251 KD Annotated Anodyne CO[C@@]1(C)O[C@@H]2[C@H]([C@H]3[C@H](O)C[C@H]4C5=CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)C5=CC[C@@]43C)[C@H](O)O[C@@H]2[C@@]1(O)C(C)C ZINC000255278411 KD Annotated Anodyne CC(=O)O[C@H]1[C@@H](O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](C[C@H](O)[C@]4(CO)[C@@H]3CC[C@@H]3[C@@H]([C@@](C)(O)CC/C=C(\C)CO)CC[C@]34C)C2(C)C)[C@@H]1O ZINC000255278424 KD Annotated Anodyne C=C(C)[C@@H]1CC(=O)[C@](C)(O)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000255278498 KD Annotated Mild C[C@H]1[C@H](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(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@]12C ZINC000255278880 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(=O)c3cccnc3)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000255278922 KD Annotated Anodyne CC(C)[C@@](O)([C@H](C)O)[C@H]1C=C([C@H]2[C@H](O)C[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@]23C)C(=O)O1 ZINC000255279148 KD Annotated Anodyne CC(C)[C@@](O)([C@H](C)O)[C@H]1C=C([C@H]2[C@H](O)C[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@]23C)C(=O)O1 ZINC000255279150 KD 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@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255279177 KD 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](C)O3)[C@@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000255279279 KD Annotated Clean CC(=O)OC[C@@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H](Oc4ccc(OC(C)=O)cc4)[C@@H]4O[C@]4(COC(C)=O)[C@@H]23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000255279304 KD 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@H](O)[C@H]4OC(C)(C)[C@@H]5C[C@@H](O)[C@H]2[C@@]13C ZINC000255279589 KD Annotated Anodyne CC(=O)OC[C@H](O)[C@@]1(C)CC[C@@H]2C(=CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@]23C)[C@@H]1OO ZINC000255279605 KD Annotated Reactive C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC(C)(C)[C@H]3CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]3(C)[C@@H]4CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255279694 KD Annotated Anodyne C[C@@H]1CC(=O)[C@H](O)[C@@]2(O)C[C@@]3(C)C4=CC[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@H]6O)CC[C@@]56C[C@@]46[C@@H](O)C[C@]3(C)[C@@H]12 ZINC000255279711 KD Annotated Anodyne C[C@@H]1CC(=O)[C@H](O)[C@@]2(O)C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46[C@@H](O)C[C@]3(C)[C@@H]12 ZINC000255279714 KD Annotated Anodyne 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CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](O)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C ZINC000255280172 KD Annotated Anodyne COc1ccc(C(=O)O[C@H]2[C@H](O)[C@H]3[C@@H](CN4C[C@@H](C)CC[C@H]4[C@@]3(C)O)[C@@H]3C[C@]45O[C@@]6(O)[C@@H](OC(C)=O)CC[C@@]4(C)[C@@H]6C[C@@H](O)[C@H]5[C@@]32O)cc1OC ZINC000255280197 KD Annotated Anodyne COc1ccc(C(=O)O[C@H]2[C@H](O)[C@H]3[C@@H](CN4C[C@@H](C)CC[C@H]4[C@@]3(C)O)[C@H]3C[C@]45O[C@]6(O)[C@@H](OC(C)=O)CC[C@@]4(C)[C@@H]6C[C@@H](O)[C@@H]5[C@]23O)cc1OC ZINC000255280199 KD 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]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 ZINC000255280255 KD Annotated Anodyne CCCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@@]3(C)O[C@H]3[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O ZINC000255280263 KD 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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C[C@H](O)[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 ZINC000255280268 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@@H](O)[C@]23CO[C@](C)(O[C@@H]4[C@@H]2[C@@]1(C)[C@H](OC(=O)c1ccccc1)[C@@H](O)C1=C(C)[C@H](O)C[C@@]14C(C)(C)O)O3 ZINC000255280387 KD Annotated Anodyne CO[C@@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@]4(O)[C@H](CC[C@]5(C)[C@@H]([C@H](C)/C=C/[C@H](CO)C(C)C)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]45)[C@@]3(C)CC2)OC[C@@H](O)[C@H]1O ZINC000255280389 KD Annotated Anodyne CO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]([C@H](C)/C=C/[C@H](CO)C(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O ZINC000255280390 KD 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[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000255280404 KD 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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255280405 KD 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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255280406 KD 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[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000255280407 KD Annotated Anodyne C=C1[C@H]2C(=O)[C@@H]3[C@H]4N(C)[C@H]5C[C@]3([C@@H]1O)[C@@H]([C@@H]2OC(C)=O)[C@@]41[C@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)C[C@@](C)(C=O)[C@@H]51 ZINC000255280409 KD Annotated Mild C=C(C)[C@@H](O)CC[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)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255280414 KD Annotated Mild C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CCC6=C(CC[C@H]7[C@@]6(C)CC[C@H]6C(C)(C)[C@H](O)CC[C@@]67C)[C@]4(C)CC(C)(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255280487 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CCC6=C(CC[C@H]7[C@@]6(C)CC[C@H]6C(C)(C)[C@@H](O)CC[C@@]67C)[C@]4(C)CC(C)(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255280488 KD Annotated Anodyne CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](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]3[C@@H](O)C[C@]12C ZINC000255280531 KD Annotated Anodyne CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](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]3[C@@H](O)C[C@]12C ZINC000255280532 KD Annotated Anodyne C[C@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC=C5[C@@H]4CC[C@]4(C)[C@@H](C6=C[C@H](O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1 ZINC000255280555 KD Annotated Mild CC[C@@]1(O)CC[C@]2(CO1)[C@@H]1CCC3=C4[C@H](CC3)[C@H](C(=O)OC[C@H]3O[C@@H](O[C@@H]5OC=C(C(=O)OC)[C@H]6CC=C(CO)[C@@H]56)[C@H](O)[C@@H](O)[C@@H]3O)C[C@@]42CN(C)C1 ZINC000255280562 KD Annotated Anodyne C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255280600 KD Annotated Anodyne C[C@]12CC[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255280601 KD Annotated Anodyne C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O ZINC000255280602 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]3O[C@@H]3[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2C[C@@H](O)[C@H]([C@H](C)[C@H](O)CC3=C(C)C(=O)OC3)[C@@]12C ZINC000255280691 KD 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]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O ZINC000255280758 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](O)CO[C@@H]1O[C@H]1CC[C@@]23C[C@@]24CC[C@@]2(C)[C@@H]([C@]5(C)C[C@@H](C(C)(C)O)CO5)[C@H](O)C[C@@]2(C)[C@H]4C[C@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H]3C1(C)C ZINC000255280760 KD Annotated Anodyne CC[C@H](O)[C@H](C)[C@H]1O[C@]2(O[C@H]([C@H](C)C(=O)O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@H](C)[C@H](O)[C@H]2C)[C@@H](C)[C@@H](O)[C@H]1C ZINC000255280768 KD Annotated Anodyne CO[C@H]1[C@H](OC)[CH][C@H]2[C@H]([C@H]1OC)[C@@H]1[C@H](OC)[C@H](OC)[C@@H](O)[CH][C@H]1[C@H](OC(C)=O)[C@H](C)[C@H](C)[C@H]2OC(C)=O ZINC000255280925 KD Annotated Anodyne CC(C)=C[C@H](C[C@@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000255280938 KD Annotated Anodyne CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)[C@](O)([C@H](C)OC(C)=O)CC[C@]32O)C1 ZINC000255281175 KD Annotated Anodyne CO[C@H]1[C@H](CO)O[C@@H](O[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@]4(O)C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@@H]1O[C@@H]1OC[C@@H](OC)[C@H](O)[C@H]1O ZINC000255281225 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccc(=O)n(C)c1)[C@]4(C)O ZINC000255281254 KD Annotated Anodyne C/C=C1\CN(/C=C2\C(=O)O[C@H]3[C@@H](O)[C@H](C)[C@@](O)(CO)[C@@H]23)[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3 ZINC000255281329 KD Annotated Anodyne CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 ZINC000255281330 KD Annotated Anodyne C=C1[C@@H](O)C[C@H](COC(C)=O)[C@@]2(COC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 ZINC000255281476 KD Annotated Mild C[C@@H]1O[C@@H](O[C@]23C(=O)C[C@](C)(O)C[C@@]2(O)C=CC2=C3C(=O)c3ccc([C@H]4C[C@@H](O[C@H]5CC[C@H](O[C@H]6CC(=O)[C@H](O)[C@@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)c(O)c3C2=O)CC[C@@H]1O ZINC000255281558 KD Annotated Mild CO[C@H]1[C@@H](C)CO[C@@H](O[C@H]2[C@@H](C)C[C@](C)(O)C(=O)CC[C@@H]3O[C@H]3[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](C)OC(=O)/C=C/[C@H]2C)[C@@H]1O ZINC000255281725 KD Annotated Anodyne CC(C)(O)/C=C/[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[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 ZINC000255281759 KD Annotated Anodyne CC(C)(O)/C=C/[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[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 ZINC000255281760 KD 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]1O[C@@H](C)[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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255281765 KD Annotated Anodyne CC(C)=CC[C@H]1OC(=O)[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)C(=O)O[C@@]21CO ZINC000255281784 KD Annotated Anodyne C/C(=C/C=C\C=C\Cc1cnco1)[C@H](O)C(C)(C)C(=O)NC/C=C/C=C/[C@H](O)[C@H](C)C[C@H]1OC(=O)[C@@]2(CO)N(C)C(=O)[C@H](C)[C@@]12O ZINC000255281790 KD Annotated Anodyne COC(=O)/C(C)=C1/C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(CO)=C5C[C@H]5[C@](O)(COC(=O)/C(C)=C/CO)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 ZINC000255281799 KD Annotated Mild C=C1[C@H](OC(=O)CC(C)(C)O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@@H]1C3 ZINC000255281801 KD Annotated Mild C[C@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)COS(=O)(=O)O ZINC000255281856 KD Annotated Anodyne C[C@H](CCC(=O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=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 ZINC000255281883 KD Annotated Anodyne COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C([C@H]4C[C@H]42)[C@H](O)[C@H]2[C@@]4(C)[C@@H]5C[C@@H]5[C@@]5(O)COC(=O)/C=C(\C)COC(=O)CCC(=O)OCC6=C(C[C@@H]54)[C@@]2(OC6=O)[C@H]31 ZINC000255281887 KD Annotated Mild COC(=O)/C(C)=C1\C(=O)[C@@H](O)[C@@]2(C)C3=C([C@@H](O)[C@@H]4[C@@]5(OC(=O)C6=C5C[C@@H]5[C@@](O)(COC(=O)/C=C(\C)COC(=O)CCC(=O)OC6)[C@@H]6C[C@@H]6[C@]54C)[C@@H]31)[C@@H]1C[C@@H]12 ZINC000255281888 KD 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]4[C@H](O)[C@@H](O)[C@]4(C)[C@@H](C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1 ZINC000255281894 KD Annotated Anodyne CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)C[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000255281906 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000255281918 KD Annotated Anodyne CC(=O)O[C@H]([C@@H]1C[C@@H](C)C(=O)O1)[C@@H](C)[C@@H]1[C@@H]2[C@]3(O)O[C@]4(CC[C@@]21C)[C@@H](CC[C@H]1C(C)(C)O[C@@H]2CC(=O)O[C@]12[C@@H]4O)C3=O ZINC000255281943 KD Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)c(O)c3)C(=C)[C@H]21 ZINC000255281957 KD Annotated Mild COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4C[C@@H](O)[C@H]5[C@@]6(O)[C@@H](C[C@@]53O[C@]24O)[C@@H]2CN3C[C@@H](C)CC[C@H]3[C@@](C)(O)[C@H]2[C@@H](O)[C@@H]6O)cc1OC ZINC000255281999 KD Annotated Anodyne COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5[C@]6(O)[C@@H](C[C@@]53O[C@]24O)[C@H]2CN3C[C@H](C)CC[C@H]3[C@](C)(O)[C@H]2[C@H](O)[C@H]6O)cc1OC ZINC000255282000 KD 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]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]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255282123 KD Annotated Anodyne C[C@@H](CC(=O)C[C@](C)(O)C1=C[C@@H](O)[C@@]2(C)[C@]34O[C@H]3C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(CO)C4=CC(=O)[C@]12C)C(=O)O ZINC000255282192 KD Annotated Mild Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2c(O[C@@H]3C[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)O3)ccc(O)c2C1=O ZINC000255282196 KD Annotated Mild CC(=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@H](O)[C@H]1O ZINC000255282263 KD Annotated Anodyne C=C1C[C@](O)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCC/C=C/C=C/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000255282267 KD Annotated Mild CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H](O)[C@H]4[C@@](C)(O)[C@H](O)[C@@H]4OC(=O)[C@H](C)[C@H]4C)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000255282271 KD Annotated Anodyne CC(C)(O)CCC(=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@@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 ZINC000255282311 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C[C@@]3(C)[C@@H]5C[C@H](O)[C@H]4C2(C)C)[C@H](O)[C@H](O)[C@H]1O ZINC000255282332 KD Annotated Anodyne C[C@H]1CC[C@H]2N(C1)C[C@@H]1[C@H](CC[C@@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4C[C@@H]13)[C@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255282629 KD Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1O[C@H](OS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255282650 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](CO)O[C@H](O[C@@H]2[C@@H](O)CO[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@]5(C)[C@@H]4CC[C@H]4[C@@H]6[C@@](C)(O)C[C@@H](C=C(C)C)O[C@@]67C[C@]45CO7)C3(C)C)[C@H]2OC(C)=O)[C@@H](O)[C@@H]1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000255282701 KD Annotated Anodyne C=C1C(=O)C2=C3[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](O)C[C@H]3CC[C@]21C(=O)C[C@H]2C(=C)C[C@@H](O)[C@H]3C(=C)C(=O)O[C@@H]3[C@H]21 ZINC000255282710 KD Annotated Mild CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@H](C[C@@]4(C(=O)O[C@@H]5O[C@@H]54)[C@]3(C)O)[C@@]12C ZINC000255282716 KD Annotated Anodyne CO[C@@H]1CO[C@@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@H](O)C[C@@]4(O)[C@@H]5[C@@H](O)C[C@H]([C@H](C)/C=C/[C@H](C)CO)[C@@]5(C)CC[C@H]34)[C@H]2O)[C@H](OC)[C@H]1O ZINC000255282885 KD Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)[C@H]2O[C@](O)([C@@H](C)C2=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000255282935 KD Annotated Mild C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@H]2C[C@@H]1O[C@@H]1OC[C@@H](OC(C)=O)[C@H](O)[C@H]1O ZINC000255283488 KD Annotated Mild C[C@@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@H](O)C[C@]2(CO)[C@@H]3CC[C@@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O[C@@H]5OC[C@@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255283585 KD Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@H]4[C@H]([C@](C)(CCC=C(C)C)O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000255283608 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@](C)(CCC=C(C)C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255283612 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@](C)(CCC=C(C)C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255283615 KD Annotated Anodyne C=C(C)[C@@H](CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C)OO ZINC000255284037 KD Annotated Reactive CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=Cc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000255284070 KD Annotated Mild COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](COC(=O)/C=C/c3ccc(O)cc3)(O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H]2O)ccc1O ZINC000255284114 KD Annotated Anodyne CCC1=C[C@@H]2[C@](C)([C@H](OC(C)=O)c3ccoc3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]34OC(=O)O[C@@]23[C@H](O1)[C@@]1(O)[C@@H](O)[C@]2(C)C[C@@]1(O)[C@@]4(C)[C@H]2[C@@H](OC(C)=O)C(=O)OC ZINC000255284368 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@](O)([C@H](C)[C@H]2CC(C)=C(CO)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 ZINC000255284375 KD Annotated Mild C=C1[C@H](O)[C@@]23CC[C@@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 ZINC000255284419 KD Annotated Mild C[C@H](C/C=C/C=C/CC/C=C/C=C/CCC(C)(C)C)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O ZINC000255284460 KD Annotated Anodyne C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO[C@@H]1OC[C@@H](O)[C@H](OC)[C@H]1O ZINC000255284466 KD Annotated Mild C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C ZINC000255284473 KD Annotated Mild CO[C@@H]1[C@@H](O)[C@@H](C)O[C@H]2O[C@@H]3C[C@H]4CC[C@H]5C(=C(O)C(=O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O ZINC000255284530 KD Annotated Mild COC(=O)N1c2c(OC)cccc2[C@@]23CCN4CC([C@@H]5C=C[C@]67CC[C@@]8(N(C(=O)OC)c9c(OC)cccc9[C@@]89CCN5[C@@H]69)[C@](O)(C(=O)OC)[C@@H]7O)=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000255284532 KD Annotated Anodyne CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)C[C@H](OC(C)=O)[C@@]43C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1 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CC(C)=CCC[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]2O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1CC3 ZINC000255284963 KD Annotated Anodyne C=C1[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2[C@@H]2O[C@@H]2[C@@]23OC(=O)[C@]4(CC[C@]21C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)[C@H](C)[C@@H]34 ZINC000255284965 KD Annotated Mild CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(CO2)[C@H]2[C@H](OC(C)=O)[C@@]3(O)[C@H](C)C(=O)O[C@@H]3/C=C(CO)\C=C/[C@H](OC(=O)CC(C)C)[C@]12C ZINC000255285001 KD Annotated Anodyne C=C(C)[C@H](CC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)OO ZINC000255285036 KD Annotated Reactive CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC(C)=O)[C@@H](OC(C)=O)[C@H]24 ZINC000255285056 KD Annotated Anodyne CC(C)=C[C@@H]1O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@H](C=C(O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)C(=O)C5(C)C)[C@@]4(C)C(=O)C[C@]3(C)[C@@H]2[C@@](C)(O)[C@H]1O ZINC000255285078 KD 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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 ZINC000255285084 KD Annotated Mild C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H](OC(C)=O)[C@@]13O[C@](O)(C(=C)[C@H](Cl)[C@@H]1OC(=O)[C@@H]3C)[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000255285140 KD Annotated Reactive CC(=O)OC[C@@]12[C@@H](O)C[C@@H]3C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](OC[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](O)[C@@H]2O ZINC000255285173 KD Annotated Anodyne CC(=O)[C@H](C)CC[C@@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C=C[C@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@H]4CC[C@@]3(C)[C@H]2CC1 ZINC000255285208 KD 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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@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255285367 KD 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@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000255285369 KD 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@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C[C@]12C ZINC000255285370 KD 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@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000255285371 KD Annotated Anodyne C[C@@H]1C[C@H]([C@@H](O)C(C)(C)O)O[C@]2(O)[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)CO)[C@H](O)[C@H]3O)C(C)(C)[C@H]5CC=C4[C@]1(C)[C@H]2O ZINC000255285398 KD Annotated Anodyne C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@]2(O)[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)CO)[C@H](O)[C@H]3O)C(C)(C)[C@H]5CC=C4[C@]1(C)[C@H]2O ZINC000255285399 KD Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H]2[C@H](CN3C[C@H](C)CC[C@H]3[C@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)[C@@H](OC(C)=O)CC[C@@]3(C)[C@@H]5C[C@H](OC(C)=O)[C@H]4[C@]21O ZINC000255285406 KD Annotated Anodyne C/C=C(/C)C(=O)O[C@@H]1[C@@H](O)[C@H]2[C@H](CN3C[C@H](C)CC[C@H]3[C@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)[C@@H](OC(C)=O)CC[C@@]3(C)[C@@H]5C[C@H](OC(C)=O)[C@H]4[C@]21O ZINC000255285407 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)C5=C[C@H](O)[C@]67C(=O)O[C@@](C)(C/C=C/C(C)(C)O)[C@@]6(O)CC[C@@]7(C)[C@@H]5CC[C@H]4C3(C)C)OC[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255285408 KD Annotated Anodyne COC(=O)C1=CO[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]2[C@]1(O)C[C@H](OC(=O)/C=C/c1ccccc1)[C@]2(C)OC(C)=O ZINC000255285562 KD Annotated Anodyne CCN1C[C@]2(COC)[C@@H](O)C[C@@H](OC)[C@@]34[C@H]5C[C@@]6(O)[C@H](OC)C[C@](OC(C)=O)([C@@H]5[C@H]6OC(=O)c5ccc(OC)c(OC)c5)[C@@H]([C@@H](OC)[C@@H]32)[C@@H]14 ZINC000255285674 KD Annotated Anodyne C=C(C)[C@]1(OC(=O)/C=C/C=C\CCCCC)C[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]2[C@H]1O ZINC000255285683 KD Annotated Mild C=C(C)[C@]1(OC(=O)/C=C/C=C/CCCCC)C[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]2[C@H]1O ZINC000255285684 KD Annotated Mild C=C(C)[C@]1(OC(=O)/C=C\C=C/CCCCC)C[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]2[C@H]1O ZINC000255285685 KD Annotated Mild CO[C@@H]1C=C2[C@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255285700 KD Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000255285701 KD Annotated Anodyne C[C@H](COS(=O)(=O)O)[C@H](C)/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000255286028 KD Annotated Anodyne CCCC[C@H](CCC[C@H](O)[C@@H](O)CCCCCCCCCCCCCC[C@H](O)C(=O)O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O ZINC000255286029 KD Annotated Anodyne 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COC(=O)[C@H](OC(C)=O)[C@H]1[C@@]2(C)C[C@]3(O)[C@](O)([C@H]2OC(C)=O)[C@H]2O[C@]4(C(C)C)C[C@@H]5[C@](C)([C@@H](OC(C)=O)c6ccoc6)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O)([C@]25O4)[C@]13C ZINC000255286472 KD Annotated Anodyne CCN1C[C@]2(C)C=C[C@H](OC)[C@@]34[C@H]1[C@@]1(OCO[C@@]15C[C@@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC)[C@@H](OC(C)=O)[C@H]24 ZINC000255286487 KD Annotated Anodyne COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@H]5[C@H](C(C)(C)O)[C@@H]6C[C@@]5(CC[C@]34C)C(=O)O6)C2(C)C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1O ZINC000255286563 KD Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(O)[C@@H](C[C@@]42OC[C@]13O)[C@@H]1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)[C@H]1[C@@H](O)[C@@H]5O ZINC000255286601 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2C=C3CC[C@@H]4[C@@H](C[C@@H](O)[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@@H](O)[C@@H](O)[C@H]1O ZINC000255286631 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](C[C@H](O)[C@]5(C)[C@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O ZINC000255286632 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@H]4[C@H](C[C@@H](O)[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O ZINC000255286633 KD 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(C)=O)[C@]4(O)[C@@H](O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000255286671 KD 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(CO)=C5C[C@H]5[C@H](CO)[C@H]6C[C@H]6[C@@]54C)[C@H]31)[C@H]1C[C@H]12 ZINC000255286680 KD 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(CO)=C5C[C@H]5[C@H](CO)[C@H]6C[C@H]6[C@@]54C)[C@H]31)[C@H]1C[C@H]12 ZINC000255286681 KD Annotated Mild CC(C)[C@H](CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)CC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 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C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255286889 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255286890 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000255286891 KD Annotated Anodyne CC(=O)[C@H]1[C@H](O)[C@@H](O)[C@]2(O)[C@]3(O)CC[C@H]4C[C@@H](O)CC[C@]4(COC(=O)c4ccc(N)cc4C)[C@H]3CC[C@]12C ZINC000255286903 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](O)[C@]3(C)[C@](O)([C@H](C)O)CC[C@]43O)C2)O[C@H](C)[C@H]1O ZINC000255286908 KD Annotated Anodyne C=C(C(=O)OC)[C@@H]1C(=O)[C@H](O)[C@]2(C)C3=C1[C@]14OC(=O)C(CO)=C1C[C@H]1[C@H](COC(C)=O)[C@H]5C[C@H]5[C@]1(C)[C@@H]4C[C@]3(O)[C@H]1C[C@H]12 ZINC000255286939 KD 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(C)=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 ZINC000255286949 KD 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(C)=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 ZINC000255286950 KD Annotated Mild CC1=C[C@H]([C@@H]2[C@@H](C)C(=O)[C@]3(C)CC[C@@]45C[C@@]67OC(=O)C[C@@H]6OC(C)(C)[C@H]7C[C@@H](O)[C@@H]4C(=O)[C@](O)(O5)[C@H]23)OC1=O ZINC000255286951 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)CC/C(C)=C\[C@H]3OC(=O)[C@@]4(C)O[C@@]34[C@H](O)[C@@H]2[C@]1(C)O ZINC000255287038 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccc(=O)n(C)c1)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000255287048 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)C[C@H](C(C)(C)O)CO6)[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]1O[C@@H]1O[C@@H](C)[C@H](C)[C@@H](O)[C@H]1O ZINC000255287057 KD Annotated Anodyne C=C1[C@H](O)[C@@]23CC[C@@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](OC(=O)CCc6ccccc6)[C@H]5NC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@]1(O)C3 ZINC000255287079 KD Annotated Mild C=C1[C@@H](O)[C@@]23CC[C@H]4C(C(=O)O)(C(=O)O)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](OC(=O)CCc6ccccc6)[C@H]5NC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@]1(O)C3 ZINC000255287080 KD Annotated Mild CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@H]5[C@@](C)(O)C[C@H](C=C(C)C)O[C@@]56C[C@]34CO6)C2(C)C)OC[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000255287157 KD Annotated Anodyne 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@@]13C1=C4[C@](O)(C[C@@H]23)[C@H]2C[C@H]2[C@]4(C)C(=O)[C@@]2(O)OC(=O)C(C)=C12 ZINC000255287230 KD Annotated Anodyne CO[C@H]1[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)/C=C/[C@H](CO)C(C)C)[C@@]4(C)CC[C@@H]23)OC[C@@H](O)[C@@H]1O ZINC000255287257 KD Annotated Anodyne C=C(C/C(C)=C/[C@H](O)C[C@@H](C)C[C@@H]1CC/C=C/CCC[C@@H](O)/C=C/CC[C@H](O)[C@@H](O)/C=C/C(=O)O1)C[C@H](O)[C@H](O)C[C@H]1O[C@@H](C[C@H](O)CCO)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]1O ZINC000255287277 KD Annotated Mild CC1=C[C@@H]([C@@H](O)[C@@H](C)[C@@H]2[C@@H]3[C@]4(O)O[C@@]5(CC[C@@]32C)C[C@]23OC(=O)C[C@H]2OC(C)(C)[C@@H]3CC[C@H]5[C@H]4O)OC1=O 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C[C@@H]1O[C@H](O[C@@H]2CC[C@@H](O[C@@H]3C[C@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@]5(O)C(=O)C[C@@](C)(O)C[C@]5(O)C=C4)O[C@H](C)[C@H]3O)O[C@H]2C)CC[C@H]1OC(=O)CC(=O)O ZINC000255287482 KD Annotated Mild CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O)C(C)(C)O)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@H]1OC(C)=O ZINC000255287638 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O[C@@H]2CC[C@@]34C[C@@]35CC[C@@]3(C)[C@H]([C@@H](C)CC[C@H](O)C(C)(C)O)[C@H](O)C[C@@]3(C)[C@H]5C[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@H]1OC(C)=O ZINC000255287639 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O)C(C)(C)O)[C@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]4C2(C)C)[C@@H]1OC(C)=O ZINC000255287640 KD Annotated Anodyne 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ZINC000255996017 KD 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](O)[C@H](O)[C@H](C)O1 ZINC000255996030 KD 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](O)[C@H](C)O1 ZINC000255996031 KD 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](O)[C@@H](C)O1 ZINC000255996032 KD 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](O)[C@@H](C)O1 ZINC000255996033 KD 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]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC ZINC000256004032 KD Annotated Mild in-vitro CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@H]([C@H](CC(N)=O)[C@]4(C)CCC(=O)NC[C@H](C)O)[C@@]4(C)N=C1[C@H](CCC(N)=O)[C@]4(C)CC(N)=O)[C@H](CCC(N)=O)C3(C)C)[C@H](CCC(N)=O)[C@]2(C)CC(N)=O ZINC000256008337 KD Annotated Anodyne CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@H]([C@H](CC(N)=O)[C@]4(C)CCC(=O)NC[C@H](C)O)[C@@]4(C)N=C1[C@H](CCC(N)=O)[C@]4(C)CC(N)=O)[C@H](CCC(N)=O)C3(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O ZINC000256008338 KD Annotated Anodyne CC1=C2N[C@@H]([C@H](CC(N)=O)[C@]2(C)CCC(=O)NC[C@H](C)O)[C@@]2(C)N=C(C(C)=C3N=C(C=C4N=C1[C@H](CCC(N)=O)C4(C)C)[C@H](CCC(N)=O)[C@@]3(C)CC(N)=O)[C@H](CCC(N)=O)[C@]2(C)CC(N)=O ZINC000256008339 KD Annotated Anodyne CC1=C2N[C@@H]([C@H](CC(N)=O)[C@]2(C)CCC(=O)NC[C@H](C)O)[C@@]2(C)N=C(C(C)=C3N=C(C=C4N=C1[C@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@@]3(C)CC(N)=O)[C@H](CCC(N)=O)[C@]2(C)CC(N)=O ZINC000256008340 KD Annotated Anodyne CC/C(C)=C1/OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O ZINC000256008791 KD Annotated Anodyne CC/C(C)=C1/OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)c2ncccc2O)[C@H](C)OC1=O ZINC000256008793 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@@]5(CO)[C@H](O)C[C@@]34C)[C@@]2(C)CO)[C@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O ZINC000256073700 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@@]34C)[C@@]2(C)CO)[C@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O ZINC000256073701 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@@]34C)[C@@]2(C)CO)[C@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O ZINC000256073702 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@@]5(CO)[C@@H](O)C[C@@]34C)[C@@]2(C)CO)[C@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O ZINC000256073703 KD Annotated Anodyne C=C1[C@H]2CC[C@@H]3[C@@](CC[C@@H]4[C@@H](C(=O)O)C[C@@H](O[C@H]5O[C@@H](CO)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@@]34C)(C2)[C@H]1O ZINC000256079425 KD Annotated Mild in-vitro C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]3C[C@]4(C)[C@@H](C[C@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000256079683 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]3C[C@]4(C)[C@@H](C[C@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000256079684 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]3C[C@]4(C)[C@@H](C[C@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000256079685 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]3C[C@]4(C)[C@@H](C[C@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O ZINC000256079686 KD Annotated Anodyne O=C1C=C(S(=O)(=O)O)c2ccccc2C1=NNc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12 ZINC000256080968 KD Annotated Mild CC(C)[C@@]1(O)C[C@@H]([C@@H](C)[C@@H]2CC[C@]3(C)[C@H]4CC[C@H]5[C@](C)(C(=O)O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)C[C@@H](O)[C@@]5(C)[C@@H]4CC[C@@]23C)O[C@H]1O ZINC000256099169 KD Annotated Anodyne in-man CC(C)[C@]1(O)C[C@@H]([C@@H](C)[C@@H]2CC[C@]3(C)[C@H]4CC[C@H]5[C@](C)(C(=O)O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)C[C@@H](O)[C@@]5(C)[C@@H]4CC[C@@]23C)O[C@@H]1O ZINC000256099172 KD Annotated Anodyne in-man CC(C)[C@]1(O)C[C@@H]([C@@H](C)[C@@H]2CC[C@]3(C)[C@H]4CC[C@H]5[C@](C)(C(=O)O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)C[C@@H](O)[C@@]5(C)[C@@H]4CC[C@@]23C)O[C@H]1O ZINC000256099176 KD Annotated Anodyne in-man CC(C)[C@@]1(O)C[C@@H]([C@@H](C)[C@@H]2CC[C@]3(C)[C@H]4CC[C@H]5[C@](C)(C(=O)O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)C[C@@H](O)[C@@]5(C)[C@@H]4CC[C@@]23C)O[C@@H]1O ZINC000256099179 KD Annotated Anodyne in-man O=C1C=Cc2cc(S(=O)(=O)O)ccc2C1=NNc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12 ZINC000256124589 KD Annotated Mild CN[C@H]1[C@@H](O[C@@H]2/C3=C/C#C[C@H]4O[C@@]4([C@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)O[C@H](C)[C@H](O)[C@@H]1O ZINC000256319225 KD Annotated Mild in-vitro CO[C@]12C[C@@H](C)O[C@H](O[C@@H]3C[C@@H]4C[C@H]5O[C@@]56[C@@H]([C@@H](O)C(=O)[C@]5(C)[C@H](c7ccc(=O)oc7)CC[C@]65O)[C@@]4(C)C[C@@H]3O1)[C@H]2O ZINC000256406550 KD Annotated Anodyne CO[C@]12C[C@H](C)O[C@H](O[C@@H]3C[C@@H]4C[C@H]5O[C@@]56[C@@H]([C@@H](O)C(=O)[C@]5(C)[C@H](c7ccc(=O)oc7)CC[C@]65O)[C@@]4(C)C[C@@H]3O1)[C@H]2O ZINC000256406559 KD Annotated Anodyne CO[C@]12C[C@@H](C)O[C@H](O[C@@H]3C[C@@H]4C[C@H]5O[C@@]56[C@@H]([C@@H](O)C(=O)[C@]5(C)[C@H](c7ccc(=O)oc7)CC[C@]65O)[C@@]4(C)C[C@@H]3O1)[C@@H]2O ZINC000256406567 KD Annotated Anodyne CO[C@]12C[C@H](C)O[C@H](O[C@@H]3C[C@@H]4C[C@H]5O[C@@]56[C@@H]([C@@H](O)C(=O)[C@]5(C)[C@H](c7ccc(=O)oc7)CC[C@]65O)[C@@]4(C)C[C@@H]3O1)[C@@H]2O ZINC000256406574 KD Annotated Anodyne Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2O)C(=O)[C@H]2[C@H](O)[C@H]1[C@H]1[C@@H](O)[C@H]3C(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)[C@@]321 ZINC000256414046 KD Annotated Mild Cc1cc(O)c2c(c1O)C(=O)[C@@]13C(=C2O)C(=O)[C@@H]2[C@H](O)[C@@H]1[C@@H]1[C@@H](O)[C@@H]3C(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)[C@@]321 ZINC000256414051 KD Annotated Mild Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2O)C(=O)[C@H]2[C@H](O)[C@H]1[C@H]1[C@H](O)[C@H]3C(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)[C@]312 ZINC000256414054 KD Annotated Mild Cc1cc(O)c2c(c1O)C(=O)[C@@]13C(=C2O)C(=O)[C@@H]2[C@@H](O)[C@@H]1[C@@H]1[C@@H](O)[C@@H]3C(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)[C@@]321 ZINC000256414058 KD Annotated Mild C[C@]12OC(=O)[C@@]3(O)CC[C@H]4[C@@H](CC=C5CC=CC(=O)[C@@]54C)[C@]45OC[C@@H]6C(=O)O[C@@H]1C[C@]6(C)[C@H](C4=O)[C@@]23O5 ZINC000256420647 KD Annotated Mild in-man endogenous C[C@]12C(=O)C=CCC1=CC[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@]3(C)[C@H]4C[C@@]5(C)[C@@H](CO[C@@]16O[C@@]23[C@H]5C6=O)C(=O)O4 ZINC000256420653 KD Annotated Mild in-man endogenous C[C@]12C(=O)C=CCC1=CC[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@]3(C)[C@H]4C[C@]5(C)[C@@H]6C(=O)[C@]1(OC[C@@H]5C(=O)O4)O[C@@]623 ZINC000256420657 KD Annotated Mild in-man endogenous C[C@]12OC(=O)[C@@]3(O)CC[C@H]4[C@@H](CC=C5CC=CC(=O)[C@@]54C)[C@]45OC[C@H]6C(=O)O[C@@H]1C[C@]6(C)[C@H](C4=O)[C@@]23O5 ZINC000256420661 KD Annotated Mild in-man endogenous COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=NO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000256431872 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=NO)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000256431875 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=NO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000256431877 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=NO)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000256431879 KD Annotated Mild COc1ccc(O)c2c1C(=O)c1cc3c(c(O)c1C2=O)[C@H](O[C@@H]1C[C@](C)(N(C)C)[C@H](O)[C@H](C)O1)[C@H](OC)[C@@](C)(O)[C@@H]3O ZINC000256454316 KD Annotated Clean in-vitro COc1ccc(O)c2c1C(=O)c1cc3c(c(O)c1C2=O)[C@H](O[C@@H]1C[C@](C)(N(C)C)[C@H](O)[C@H](C)O1)[C@H](OC)[C@](C)(O)[C@H]3O ZINC000256454324 KD Annotated Clean in-vitro COc1ccc(O)c2c1C(=O)c1cc3c(c(O)c1C2=O)[C@H](O[C@@H]1C[C@](C)(N(C)C)[C@H](O)[C@H](C)O1)[C@H](OC)[C@@](C)(O)[C@H]3O ZINC000256454330 KD Annotated Clean in-vitro COc1ccc(O)c2c1C(=O)c1cc3c(c(O)c1C2=O)[C@H](O[C@@H]1C[C@](C)(N(C)C)[C@H](O)[C@H](C)O1)[C@H](OC)[C@](C)(O)[C@@H]3O ZINC000256454334 KD Annotated Clean in-vitro 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(C)=O)CC[C@@]3(C)[C@H]5C[C@H](O)[C@@H]4[C@@]21O ZINC000256947966 KD 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(C)=O)CC[C@@]3(C)[C@H]5C[C@H](O)[C@@H]4[C@]21O ZINC000256947967 KD 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(C)=O)CC[C@@]3(C)[C@H]5C[C@H](O)[C@H]4[C@]21O ZINC000256947968 KD 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(C)=O)CC[C@@]3(C)[C@H]5C[C@H](O)[C@H]4[C@@]21O ZINC000256947969 KD Annotated Anodyne COc1cccc2c(O)c3c(c(N)c12)C(=O)C1=C(C[C@](O)(C(C)=O)C[C@@H]1O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O ZINC000257048125 KD Annotated Mild COc1cccc2c(O)c3c(c(N)c12)C(=O)C1=C(C[C@](O)(C(C)=O)C[C@@H]1O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1)C3=O ZINC000257048126 KD Annotated Mild COc1cccc2c(O)c3c(c(N)c12)C(=O)C1=C(C[C@](O)(C(C)=O)C[C@@H]1O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1)C3=O ZINC000257048127 KD Annotated Mild CC(C)=C[C@@H](C[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[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C5(C)C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257374021 KD Annotated Anodyne CC(C)=C[C@@H](C[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[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C5(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000257374022 KD Annotated Anodyne CC(C)=C[C@@H](C[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[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C5(C)C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000257374023 KD Annotated Anodyne CC(C)=C[C@@H](C[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[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C5(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000257374024 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC2=CC[C@H]3[C@@H](CC[C@@]4(C)[C@H]([C@](C)(O)[C@H]5CC(C)=C(C)C(=O)O5)CC[C@]34O)[C@@]21C ZINC000257374482 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC2=CC[C@H]3[C@@H](CC[C@@]4(C)[C@H]([C@@](C)(O)[C@@H]5CC(C)=C(C)C(=O)O5)CC[C@]34O)[C@@]21C ZINC000257374483 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC2=CC[C@H]3[C@@H](CC[C@@]4(C)[C@H]([C@](C)(O)[C@@H]5CC(C)=C(C)C(=O)O5)CC[C@]34O)[C@@]21C ZINC000257374484 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC2=CC[C@H]3[C@@H](CC[C@@]4(C)[C@H]([C@@](C)(O)[C@H]5CC(C)=C(C)C(=O)O5)CC[C@]34O)[C@@]21C ZINC000257374485 KD Annotated Anodyne 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C[C@@H]1CO[C@@]2(O[C@@H]3C[C@@H]4[C@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@@H](O)C1 ZINC000257408916 KD Annotated Anodyne N=C(N)NCCCCNC(=O)/C=C\c1cc(O)c2c(c1)[C@H](C(=O)NCCCCNC(=N)N)[C@H](c1ccc(O)cc1)O2 ZINC000257413123 KD Annotated Anodyne CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@@H]5O[C@@]56C[C@H]5O[C@H]5C(=O)[C@]6(C)[C@@H]4CC[C@@]32C)C1 ZINC000257414867 KD Annotated Anodyne CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@@H]5O[C@@]56C[C@H]5O[C@H]5C(=O)[C@]6(C)[C@@H]4CC[C@@]32C)C1 ZINC000257414868 KD Annotated Anodyne CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@@H]5O[C@@]56C[C@H]5O[C@H]5C(=O)[C@]6(C)[C@@H]4CC[C@@]32C)C1 ZINC000257414869 KD Annotated Anodyne CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@@H]5O[C@@]56C[C@H]5O[C@H]5C(=O)[C@]6(C)[C@@H]4CC[C@@]32C)C1 ZINC000257414870 KD Annotated Anodyne CC(C)=C[C@H]1C[C@@](C)(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@@H]3CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@]2(C4)O1 ZINC000257415707 KD Annotated Anodyne CC(C)=C[C@H]1C[C@@](C)(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@@H]3CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@]2(C4)O1 ZINC000257415708 KD Annotated Anodyne CC(C)=C[C@H]1C[C@@](C)(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@@H]3CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@]2(C4)O1 ZINC000257415709 KD Annotated Anodyne CC(C)=C[C@H]1C[C@@](C)(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@@H]3CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@]2(C4)O1 ZINC000257415710 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2C[C@@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O[C@@H]5CC[C@@H](O)[C@H](C)O5)C(=O)C[C@](C)(O)C[C@]4(O)C=C3)O[C@@H](C)[C@H]2O)CC[C@@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](C)O1 ZINC000257415892 KD Annotated Mild C[C@@H]1O[C@H](O[C@H]2C[C@@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O[C@@H]5CC[C@@H](O)[C@H](C)O5)C(=O)C[C@](C)(O)C[C@]4(O)C=C3)O[C@H](C)[C@H]2O)CC[C@@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](C)O1 ZINC000257415893 KD Annotated Mild C[C@@H]1O[C@H](O[C@]23C(=O)C[C@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3ccc([C@@H]4C[C@H](O[C@@H]5CC[C@H](O[C@@H]6C[C@H](O)[C@H](O)[C@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)c(O)c3C2=O)CC[C@@H]1O ZINC000257415894 KD Annotated Mild C[C@@H]1O[C@H](O[C@]23C(=O)C[C@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3ccc([C@@H]4C[C@H](O[C@@H]5CC[C@H](O[C@@H]6C[C@H](O)[C@H](O)[C@H](C)O6)[C@H](C)O5)[C@H](O)[C@H](C)O4)c(O)c3C2=O)CC[C@@H]1O ZINC000257415895 KD Annotated Mild CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C[C@]12C ZINC000257417342 KD Annotated Anodyne in-man endogenous CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)C[C@]12C ZINC000257417343 KD Annotated Anodyne in-man endogenous CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000257417344 KD Annotated Anodyne in-man endogenous CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000257417345 KD Annotated Anodyne in-man endogenous C[C@@H]1CO[C@@]2(O[C@@H]3C[C@@H]4[C@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@H](O)C1 ZINC000257417638 KD Annotated Anodyne C[C@@H]1CO[C@@]2(O[C@@H]3C[C@@H]4[C@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@@H](O)C1 ZINC000257417639 KD Annotated Anodyne C[C@H]1CO[C@@]2(O[C@@H]3C[C@@H]4[C@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@H](O)C1 ZINC000257417640 KD Annotated Anodyne C[C@H]1CO[C@@]2(O[C@@H]3C[C@@H]4[C@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@@H](O)C1 ZINC000257417641 KD Annotated Anodyne COC(=O)C[C@@H]1C[C@]2(S[C@]34C[C@H](CCO)O[C@H](C)[C@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@@]2(O)[C@H](C)O1 ZINC000257418726 KD Annotated Clean COC(=O)C[C@@H]1C[C@]2(S[C@]34C[C@H](CCO)O[C@H](C)[C@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@]2(O)[C@H](C)O1 ZINC000257418727 KD Annotated Clean COC(=O)C[C@@H]1C[C@]2(S[C@]34C[C@H](CCO)O[C@H](C)[C@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@]2(O)[C@@H](C)O1 ZINC000257418728 KD Annotated Clean COC(=O)C[C@@H]1C[C@]2(S[C@]34C[C@H](CCO)O[C@H](C)[C@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@@]2(O)[C@@H](C)O1 ZINC000257418729 KD Annotated Clean 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](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C ZINC000257425952 KD 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](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C ZINC000257425953 KD 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](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C ZINC000257425954 KD 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](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]21C)C(C)C ZINC000257425955 KD Annotated Anodyne O=C1C[C@@H](c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@H]3O)cc2)Oc2cc(O)ccc21 ZINC000257427003 KD Annotated Anodyne O=C1C[C@@H](c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3OC[C@](O)(COC(=O)c4c[nH]c5ccccc45)[C@H]3O)cc2)Oc2cc(O)ccc21 ZINC000257427004 KD Annotated Anodyne O=C1C[C@@H](c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3OC[C@](O)(COC(=O)c4c[nH]c5ccccc45)[C@@H]3O)cc2)Oc2cc(O)ccc21 ZINC000257427005 KD Annotated Anodyne O=C1C[C@@H](c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@@H]3O)cc2)Oc2cc(O)ccc21 ZINC000257427006 KD 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@H](C)[C@H](O)C(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@]31CO1 ZINC000257430057 KD 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@H](C)[C@H](O)C(=O)OC[C@]2(C[C@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000257430062 KD 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@H](C)[C@H](O)C(=O)OC[C@]2(C[C@H]1O)[C@@]4(C)[C@]31CO1 ZINC000257430063 KD 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@H](C)[C@H](O)C(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000257430064 KD Annotated Anodyne CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C ZINC000257435447 KD Annotated Anodyne in-man endogenous CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C ZINC000257435448 KD Annotated Anodyne in-man endogenous CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C ZINC000257435449 KD Annotated Anodyne in-man endogenous CC(C)=CCC[C@](C)(O[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C ZINC000257435450 KD Annotated Anodyne in-man endogenous CC(=O)O[C@@H]1C2=CCC[C@]3(C)C2=C(C(=O)O[C@@H]3c2ccoc2)[C@]2(O)[C@]1(O)C(=O)C(C)(C)[C@]13O[C@H]1C(=O)O[C@]32C ZINC000257437254 KD Annotated Anodyne CC(=O)O[C@@H]1C2=CCC[C@]3(C)C2=C(C(=O)O[C@@H]3c2ccoc2)[C@]2(O)[C@]1(O)C(=O)C(C)(C)[C@]13O[C@@H]1C(=O)O[C@@]32C ZINC000257437255 KD Annotated Anodyne CC(=O)O[C@@H]1C2=CCC[C@]3(C)C2=C(C(=O)O[C@@H]3c2ccoc2)[C@]2(O)[C@]1(O)C(=O)C(C)(C)[C@]13O[C@@H]1C(=O)O[C@]32C ZINC000257437256 KD Annotated Anodyne COC(=O)[C@@H]1C(=O)c2c([nH]c(Cc3[nH]c(C=O)c(C)c3CCO)c2C)[C@@H]1c1[nH]c(C[C@H]2NC(=O)C([C@@H](O)CO)=C2C)c(C)c1CCC(=O)O ZINC000257446505 KD Annotated Anodyne COC(=O)[C@@H]1C(=O)c2c([nH]c(Cc3[nH]c(C=O)c(C)c3CCO)c2C)[C@@H]1c1[nH]c(C[C@H]2NC(=O)C([C@H](O)CO)=C2C)c(C)c1CCC(=O)O ZINC000257446506 KD Annotated Anodyne COC(=O)[C@@H]1C(=O)c2c([nH]c(Cc3[nH]c(C=O)c(C)c3CCO)c2C)[C@@H]1c1[nH]c(C[C@@H]2NC(=O)C([C@H](O)CO)=C2C)c(C)c1CCC(=O)O ZINC000257446507 KD Annotated Anodyne COC(=O)[C@@]12OC[C@@]34[C@H](C[C@@H]5C(C)=C(O)C(=O)C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)/C=C(/C)C(C)C)[C@H]24 ZINC000257447963 KD Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@H](C[C@@H]5C(C)=C(O)C(=O)C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)/C=C(/C)C(C)C)[C@@H]24 ZINC000257447964 KD Annotated Mild C[C@@H](C/C=C/C(C)(C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)C5(C)C ZINC000257450810 KD Annotated Anodyne C[C@@H](C/C=C/C(C)(C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C5(C)C ZINC000257450811 KD Annotated Anodyne C[C@@H](C/C=C/C(C)(C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C5(C)C ZINC000257450812 KD Annotated Anodyne C[C@@H](C/C=C/C(C)(C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C5(C)C ZINC000257450813 KD Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1CN2CCC[C@@H]2[C@@H]1COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000257453476 KD Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1CN2CCC[C@@H]2[C@@H]1COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000257453477 KD Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1CN2CCC[C@@H]2[C@@H]1COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000257453478 KD Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1CN2CCC[C@@H]2[C@@H]1COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)cc1 ZINC000257453479 KD 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)[C@](C)(O)CC)CC[C@@]3(C)[C@H]5C[C@H](O)[C@H]4[C@]21O ZINC000257456310 KD 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)[C@](C)(O)CC)CC[C@@]3(C)[C@H]5C[C@H](O)[C@H]4[C@@]21O ZINC000257456311 KD 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)[C@](C)(O)CC)CC[C@@]3(C)[C@H]5C[C@H](O)[C@@H]4[C@@]21O ZINC000257456312 KD 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)[C@](C)(O)CC)CC[C@@]3(C)[C@H]5C[C@H](O)[C@@H]4[C@]21O ZINC000257456313 KD Annotated Anodyne C[C@H](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]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000257457850 KD Annotated Mild C[C@H](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]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000257457851 KD Annotated Mild C[C@H](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]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000257457852 KD Annotated Mild C[C@H](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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000257457853 KD Annotated Mild COc1ccc2cc1/C=C/NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C)C(C)C)O2 ZINC000257464991 KD Annotated Anodyne COc1ccc2cc1/C=C/NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@@H](C)N(C)C)C(C)C)O2 ZINC000257464992 KD Annotated Anodyne COc1ccc2cc1/C=C/NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](C)N(C)C)C(C)C)O2 ZINC000257464993 KD Annotated Anodyne CC(C)[C@@](O)(CO)CC[C@@](C)(O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000257472670 KD Annotated Anodyne CC(C)[C@](O)(CO)CC[C@@](C)(O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000257472671 KD Annotated Anodyne CC(C)[C@](O)(CO)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000257472672 KD Annotated Anodyne CC(C)[C@@](O)(CO)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000257472673 KD Annotated Anodyne COc1cc(/C=C\C(=O)NCCCCNC(=N)N)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]2C(=O)NCCCCNC(=N)N ZINC000257476594 KD Annotated Anodyne C/C=C1\[C@@H]2CC(=O)OCCc3ccc(O)c(c3)Oc3ccc(cc3)CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257480739 KD Annotated Anodyne C/C=C1/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCCc3ccc(cc3)Oc3cc(ccc3O)CCOC(=O)C[C@@H]21 ZINC000257480740 KD Annotated Anodyne CC(=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 ZINC000257482001 KD Annotated Anodyne CC(=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 ZINC000257482002 KD Annotated Anodyne CC(=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 ZINC000257482003 KD Annotated Anodyne CC(=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 ZINC000257482004 KD Annotated Anodyne CC(C)=C[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000257483092 KD Annotated Anodyne CC(C)=C[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000257483093 KD Annotated Anodyne CC(C)=C[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000257483094 KD Annotated Anodyne CC(C)=C[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000257483095 KD Annotated Anodyne C[C@H](C[C@H](O)[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]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000257483786 KD Annotated Anodyne C[C@H](C[C@H](O)[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]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000257483787 KD Annotated Anodyne C[C@H](C[C@H](O)[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]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000257483788 KD Annotated Anodyne C[C@H](C[C@H](O)[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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000257483789 KD Annotated Anodyne C[C@@H]1CC[C@@H]([C@H](C)[C@H]2CC[C@H]3C4=CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@@H](CO)[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@@]5(C)[C@@H]4CC[C@]32C)O[C@@H]1O ZINC000257483961 KD Annotated Mild C[C@@H]1CC[C@@H]([C@H](C)[C@H]2CC[C@H]3C4=CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@@H](CO)[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@@]5(C)[C@@H]4CC[C@]32C)O[C@@H]1O ZINC000257483962 KD Annotated Mild C[C@@H]1CC[C@@H]([C@H](C)[C@H]2CC[C@H]3C4=CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@@H](CO)[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@@]5(C)[C@@H]4CC[C@]32C)O[C@@H]1O ZINC000257483963 KD Annotated Mild C[C@@H]1CC[C@@H]([C@H](C)[C@H]2CC[C@H]3C4=CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@@H](CO)[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@@]5(C)[C@@H]4CC[C@]32C)O[C@@H]1O ZINC000257483964 KD Annotated Mild COc1ccc(C(=O)O[C@@H]2[C@H](O)[C@@H]3[C@H](CN4C[C@H](C)CC[C@@H]4[C@]3(C)O)[C@@H]3C[C@@]45O[C@@]6(O)[C@H](O)CC[C@@]4(C)[C@H]6C[C@H](O)[C@H]5[C@@]32O)cc1OC ZINC000257487968 KD Annotated Anodyne COc1ccc(C(=O)O[C@@H]2[C@H](O)[C@@H]3[C@H](CN4C[C@H](C)CC[C@@H]4[C@]3(C)O)[C@@H]3C[C@@]45O[C@@]6(O)[C@H](O)CC[C@@]4(C)[C@H]6C[C@H](O)[C@H]5[C@]32O)cc1OC ZINC000257487969 KD Annotated Anodyne COc1ccc(C(=O)O[C@@H]2[C@H](O)[C@@H]3[C@H](CN4C[C@H](C)CC[C@@H]4[C@]3(C)O)[C@@H]3C[C@@]45O[C@@]6(O)[C@H](O)CC[C@@]4(C)[C@H]6C[C@H](O)[C@@H]5[C@]32O)cc1OC ZINC000257487970 KD Annotated Anodyne COc1ccc(C(=O)O[C@@H]2[C@H](O)[C@@H]3[C@H](CN4C[C@H](C)CC[C@@H]4[C@]3(C)O)[C@@H]3C[C@@]45O[C@@]6(O)[C@H](O)CC[C@@]4(C)[C@H]6C[C@H](O)[C@@H]5[C@@]32O)cc1OC ZINC000257487971 KD Annotated Anodyne CO[C@@H]1O[C@]23C=C[C@H]4[C@]5(C)CC[C@H]([C@H](C)C/C=C/C(C)(C)O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@]5(C)CC[C@]41[C@@H]2CC[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3(C)C ZINC000257493827 KD Annotated Anodyne CO[C@@H]1O[C@]23C=C[C@H]4[C@]5(C)CC[C@H]([C@H](C)C/C=C/C(C)(C)O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@]5(C)CC[C@]41[C@@H]2CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C3(C)C ZINC000257493828 KD Annotated Anodyne CO[C@@H]1O[C@]23C=C[C@H]4[C@]5(C)CC[C@H]([C@H](C)C/C=C/C(C)(C)O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@]5(C)CC[C@]41[C@@H]2CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C3(C)C ZINC000257493829 KD Annotated Anodyne CO[C@@H]1O[C@]23C=C[C@H]4[C@]5(C)CC[C@H]([C@H](C)C/C=C/C(C)(C)O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@]5(C)CC[C@]41[C@@H]2CC[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)C3(C)C ZINC000257493830 KD Annotated Anodyne CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@](C)(O)CC[C@@H](O)C(C)(C)O)CC[C@@]21C ZINC000257497230 KD Annotated Anodyne CC(C)(O)[C@@H](O)CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000257497231 KD Annotated Anodyne CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@@](C)(O)CC[C@@H](O)C(C)(C)O)CC[C@@]21C ZINC000257497232 KD Annotated Anodyne CC(C)(O)[C@@H](O)CC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000257497233 KD Annotated Anodyne CC(C)[C@H](NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]21 ZINC000257501771 KD Annotated Anodyne 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CC(C)[C@@](O)(CO)C[C@@H](O)[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000257507710 KD Annotated Anodyne CC(C)[C@@](O)(CO)C[C@H](O)[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000257507711 KD Annotated Anodyne CC(C)[C@](O)(CO)C[C@@H](O)[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000257507712 KD Annotated Anodyne CC(C)[C@](O)(CO)C[C@H](O)[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000257507713 KD Annotated Anodyne C[C@H]1[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@@H]2[C@H]3C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]5(C)[C@@H]3CC[C@]12C ZINC000257511737 KD Annotated Mild 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CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@H]([C@H](O)C(=O)[C@H]3C[C@H]4O[C@H]4[C@H](OC(C)=O)[C@@]32C)[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@@H]([C@@H](C)C=C4OC(=O)[C@](C)(O)[C@]43C)[C@@]12C ZINC000257516327 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@H]([C@H](O)C(=O)[C@H]3C[C@H]4O[C@H]4[C@H](OC(C)=O)[C@@]32C)[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@@H]([C@@H](C)C=C4OC(=O)[C@@](C)(O)[C@]43C)[C@@]12C ZINC000257516328 KD Annotated Anodyne CC(C)(O[C@@H]1O[C@@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 ZINC000257516674 KD Annotated Anodyne CC(C)(O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 ZINC000257516675 KD Annotated Anodyne CC(C)(O[C@@H]1O[C@@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 ZINC000257516676 KD 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(=O)/C=C/[C@]2(C)O[C@H]2[C@H]1C ZINC000257518077 KD 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(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C ZINC000257518078 KD 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(=O)/C=C/[C@]2(C)O[C@@H]2[C@H]1C ZINC000257518079 KD 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(=O)/C=C/[C@]2(C)O[C@@H]2[C@@H]1C ZINC000257518080 KD 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@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)C[C@@]12C ZINC000257521990 KD 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@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C[C@@]12C ZINC000257521991 KD Annotated Anodyne 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CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@@H]5SC[C@@H](O)O[C@@H]6C=CC(=O)[C@](C)([C@@H]4CC[C@@]32C)[C@@]56O)C1 ZINC000257528516 KD Annotated Mild C[C@H]1C(=O)O[C@@]2(O[C@@H]3C[C@@H]4[C@H]5C[C@@H]6O[C@@]67[C@H](O)C=CC(=O)[C@]7(C)[C@@H]5CC[C@]4(C)[C@@H]3[C@](C)(O)[C@H]2O)[C@@H]1C ZINC000257531623 KD Annotated Mild C[C@@H]1C(=O)O[C@@]2(O[C@@H]3C[C@@H]4[C@H]5C[C@@H]6O[C@@]67[C@H](O)C=CC(=O)[C@]7(C)[C@@H]5CC[C@]4(C)[C@@H]3[C@](C)(O)[C@H]2O)[C@@H]1C ZINC000257531624 KD Annotated Mild C[C@@H]1C(=O)O[C@@]2(O[C@@H]3C[C@@H]4[C@H]5C[C@@H]6O[C@@]67[C@H](O)C=CC(=O)[C@]7(C)[C@@H]5CC[C@]4(C)[C@@H]3[C@](C)(O)[C@@H]2O)[C@@H]1C ZINC000257531625 KD Annotated Mild C[C@H]1C(=O)O[C@@]2(O[C@@H]3C[C@@H]4[C@H]5C[C@@H]6O[C@@]67[C@H](O)C=CC(=O)[C@]7(C)[C@@H]5CC[C@]4(C)[C@@H]3[C@](C)(O)[C@@H]2O)[C@@H]1C ZINC000257531626 KD Annotated Mild Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C2=O ZINC000257535734 KD Annotated Clean 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CC(C)C(=O)C[C@H](O)[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000257546044 KD Annotated Anodyne CC(C)C(=O)C[C@@H](O)[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000257546045 KD Annotated Anodyne CC(C)C(=O)C[C@@H](O)[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000257546046 KD Annotated Anodyne CC(C)C(=O)C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000257546047 KD Annotated Anodyne C=C(C)[C@H](O)CC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257554317 KD Annotated Mild C=C(C)[C@H](O)CC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257554318 KD Annotated Mild C=C(C)[C@H](O)CC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257554319 KD Annotated Mild C=C(C)[C@H](O)CC[C@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257554320 KD Annotated Mild CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@@]32C)C1 ZINC000257556439 KD Annotated Mild CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@@]32C)C1 ZINC000257556440 KD Annotated Mild CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@@]32C)C1 ZINC000257556441 KD Annotated Mild CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@@]32C)C1 ZINC000257556442 KD Annotated Mild CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O ZINC000257557533 KD Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O ZINC000257557534 KD Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O ZINC000257557535 KD Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O ZINC000257557536 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6[C@]7(C[C@]45CO7)O[C@H]4C[C@H](C(C)(C)O)O[C@@]46C)C3(C)C)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000257558970 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6[C@]7(C[C@]45CO7)O[C@H]4C[C@H](C(C)(C)O)O[C@@]46C)C3(C)C)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000257558971 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6[C@]7(C[C@]45CO7)O[C@H]4C[C@H](C(C)(C)O)O[C@@]46C)C3(C)C)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257558972 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6[C@]7(C[C@]45CO7)O[C@H]4C[C@H](C(C)(C)O)O[C@@]46C)C3(C)C)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O ZINC000257558973 KD Annotated Anodyne CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H]1[C@H](O)[C@@H](C3=O)[C@]23C(=O)c4c(O)c(C)cc(O)c4C(=O)C2=C(O)C[C@@H](O)[C@@H]13 ZINC000257568276 KD Annotated Mild CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H]1[C@H](O)[C@@H](C3=O)[C@]23C(=O)c4c(O)c(C)cc(O)c4C(=O)C2=C(O)C[C@H](O)[C@@H]13 ZINC000257568277 KD Annotated Mild CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H]1[C@H](O)[C@@H](C3=O)[C@]23C(=O)c4c(O)c(C)cc(O)c4C(=O)C2=C(O)C[C@@H](O)[C@H]13 ZINC000257568278 KD Annotated Mild CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H]1[C@H](O)[C@@H](C3=O)[C@]23C(=O)c4c(O)c(C)cc(O)c4C(=O)C2=C(O)C[C@H](O)[C@H]13 ZINC000257568379 KD Annotated Mild CC(=O)OC(C)(C)/C=C/[C@H](O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3C=Cc4c(cc(O)c(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000257573389 KD Annotated Anodyne CC(=O)OC(C)(C)/C=C/[C@@H](O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3C=Cc4c(cc(O)c(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000257573390 KD Annotated Anodyne CC(=O)OC(C)(C)/C=C/[C@H](O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3C=Cc4c(cc(O)c(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000257573391 KD Annotated Anodyne CC(=O)OC(C)(C)/C=C/[C@@H](O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3C=Cc4c(cc(O)c(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c4C)[C@]3(C)C(=O)C[C@]12C ZINC000257573392 KD Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O ZINC000257575136 KD Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O ZINC000257575137 KD Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O ZINC000257575138 KD Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O ZINC000257575139 KD Annotated Anodyne CC(C)[C@@](O)(CO)CC[C@H](C)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000257577006 KD Annotated Anodyne CC(C)[C@](O)(CO)CC[C@H](C)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000257577007 KD Annotated Anodyne CC(C)[C@](O)(CO)CC[C@@H](C)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000257577008 KD Annotated Anodyne CC(C)[C@@](O)(CO)CC[C@@H](C)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000257577009 KD Annotated Anodyne COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000257585838 KD Annotated Anodyne COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000257585842 KD Annotated Anodyne COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000257585845 KD 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](CC=O)C[C@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC ZINC000257591604 KD 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](CC=O)C[C@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC ZINC000257591605 KD 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](CC=O)C[C@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000257591606 KD 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](CC=O)C[C@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC ZINC000257591607 KD Annotated Mild CC/C(C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)c2ncccc2O)[C@H](C)OC1=O ZINC000257599725 KD Annotated Anodyne CC/C(C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O ZINC000257599726 KD Annotated Anodyne CC/C(C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@H](C)OC1=O ZINC000257599727 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3cccnc3)[C@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@]4(C)O ZINC000257616505 KD Annotated Anodyne CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(=O)[C@@H](C)[C@@H](C)c4ncccc4C(=O)OC[C@]4(C)O[C@@]1([C@@H](OC(C)=O)[C@@H]4[C@@H](OC(=O)c1cccnc1)[C@H]2OC(C)=O)[C@@]3(C)O ZINC000257616506 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3cccnc3)[C@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@]4(C)O ZINC000257616507 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3cccnc3)[C@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000257616508 KD Annotated Anodyne CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC=C3[C@@H]4C[C@@H]5O[C@H]6CC(=O)[C@](C)([C@@H]4CC[C@@]32C)[C@@]5(O)[C@H]6O)C1 ZINC000257741516 KD Annotated Anodyne CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC=C3[C@@H]4C[C@@H]5O[C@H]6CC(=O)[C@](C)([C@@H]4CC[C@]32C)[C@@]5(O)[C@H]6O)C1 ZINC000257741517 KD Annotated Anodyne CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC=C3[C@@H]4C[C@@H]5O[C@H]6CC(=O)[C@](C)([C@@H]4CC[C@]32C)[C@@]5(O)[C@@H]6O)C1 ZINC000257741518 KD Annotated Anodyne CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC=C3[C@@H]4C[C@@H]5O[C@H]6CC(=O)[C@](C)([C@@H]4CC[C@@]32C)[C@@]5(O)[C@@H]6O)C1 ZINC000257741519 KD Annotated Anodyne COC(=O)[C@@]12OC[C@@]34[C@H](CC5=C(C)C(=O)C(O)=C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@@H]24 ZINC000257779617 KD Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@H](CC5=C(C)C(=O)C(O)=C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@H]24 ZINC000257779627 KD Annotated Mild CC[C@H](C)C(=O)O[C@@H]1[C@H](O)[C@@H]2[C@H](CN3C[C@H](C)CC[C@@H]3[C@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@H](OC(C)=O)CC[C@@]3(C)[C@H]5C[C@H](OC(C)=O)[C@H]4[C@]21O ZINC000257796830 KD 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(C)=O)CC[C@@]3(C)[C@H]5C[C@H](OC(C)=O)[C@@H]4[C@]21O ZINC000257796831 KD 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(C)=O)CC[C@@]3(C)[C@H]5C[C@H](OC(C)=O)[C@@H]4[C@@]21O ZINC000257796832 KD 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(C)=O)CC[C@@]3(C)[C@H]5C[C@H](OC(C)=O)[C@H]4[C@@]21O ZINC000257796833 KD Annotated Anodyne CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H]1[C@H](O)[C@@H](C3=O)[C@]23C(=O)c4cc(C)cc(O)c4C(=O)C2=C(O)C[C@@H](O)[C@H]13 ZINC000257805886 KD Annotated Mild CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H]1[C@H](O)[C@@H](C3=O)[C@]23C(=O)c4cc(C)cc(O)c4C(=O)C2=C(O)C[C@@H](O)[C@@H]13 ZINC000257805887 KD Annotated Mild CCOC(CN(CC(OCC)OCC)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl)OCC ZINC000026023714 KD Annotated Anodyne CCOC(=O)[C@H](CCC(=O)N1CCC2(CC1)CCN(c1ccc(C(=N)NO)cc1)C2=O)NS(=O)(=O)c1c(C)noc1C ZINC000026168480 KD 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](NCC#N)[C@@H](O)[C@@H](C)O1 ZINC000026173261 KD 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](NCC#N)[C@@H](O)[C@@H](C)O1 ZINC000026173265 KD 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](NCC#N)[C@@H](O)[C@@H](C)O1 ZINC000026173270 KD 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](NCC#N)[C@@H](O)[C@@H](C)O1 ZINC000026173275 KD Annotated Mild CCOC(=O)CN(CC#N)[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000026174274 KD Annotated Mild CCOC(=O)CN(CC#N)[C@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000026174279 KD Annotated Mild C[C@@H]1O[C@@H](Oc2c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3F)c3c(c4cccnc24)C(=O)c2ccccc2C3=O)[C@@H](F)[C@@H](O)[C@@H]1O ZINC000026180399 KD Annotated Clean C[C@@H]1O[C@@H](Oc2c3c(c4cccnc4c2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2F)C(=O)c2ccccc2C3=O)[C@@H](F)[C@H](O)[C@@H]1O ZINC000026180404 KD Annotated Clean C[C@@H]1O[C@H](Oc2c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3F)c3c(c4cccnc24)C(=O)c2ccccc2C3=O)[C@@H](F)[C@@H](O)[C@@H]1O ZINC000026180407 KD Annotated Clean C[C@@H]1O[C@@H](Oc2c3c(c4cccnc4c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2F)C(=O)c2ccccc2C3=O)[C@@H](F)[C@H](O)[C@@H]1O ZINC000026180412 KD Annotated Clean COC[C@H](C#N)N[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000026181305 KD Annotated Mild COC[C@@H](C#N)N[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000026181310 KD Annotated Mild COC[C@H](C#N)N[C@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000026181315 KD Annotated Mild COC[C@@H](C#N)N[C@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000026181318 KD Annotated Mild CCCCOC(=O)N[C@@H](CCC(=O)N1CCC2(CC1)C(=O)N(c1ccc(C(=N)NO)cc1)C(=O)N2C)C(=O)OCC ZINC000026182169 KD Annotated Anodyne CCOC(=O)CN[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000026185127 KD Annotated Clean CCOC(=O)CN[C@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000026185132 KD Annotated Clean CCOC(=O)CN[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000026185137 KD Annotated Clean CCOC(=O)CN[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000026185142 KD Annotated Clean COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccc(OC)c(OC)c2)CN1C/C=C/[C@@H](N)CS ZINC000026187998 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000026256666 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000026256673 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1 ZINC000026256680 KD Annotated Clean CCn1cc(NC(=O)c2nc(NC(=O)c3nc(NC=O)cn3CC)cn2CC)nc1C(=O)NCCCN(C)C ZINC000026256918 KD Annotated Anodyne CCC(CC)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C ZINC000026275585 KD Annotated Anodyne Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)NCc3cccc(F)c3)cc2)=NO1)C(=O)O ZINC000026280835 KD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSC(=S)N3CCN(C(=O)c4ccc(O)c(O)c4)CC3)S[C@H]12 ZINC000026283617 KD Annotated Clean O=C1c2cccc3nc(O)cc(c23)C(=O)N1CCNCCCCNCCN1C(=O)c2cccc3[nH]c(=O)cc(c23)C1=O ZINC000026376009 KD Annotated Anodyne CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cn(C)c3ccccc23)CCCCC1 ZINC000026378901 KD Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000026379762 KD Annotated Anodyne CCOC(=O)[C@@H](C)n1nnn(CCN2CCC(C(=O)OC)(N(C(=O)CC)c3ccccc3)CC2)c1=O ZINC000026380128 KD Annotated Anodyne CCOC(=O)[C@H](C)n1nnn(CCN2CCC(C(=O)OC)(N(C(=O)CC)c3ccccc3)CC2)c1=O ZINC000026380131 KD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4cccc(NC(C)=O)c4)CC3)c(F)c2)C(=O)O1 ZINC000026387659 KD Annotated Anodyne CCCCCC[C@H]1OC(=O)CNC(=O)[C@@H]([C@H](C)OC)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C ZINC000026389062 KD Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000026389120 KD Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccccn2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000026389124 KD Annotated Anodyne COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)cc1 ZINC000026390059 KD Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000026390329 KD Annotated Anodyne CCCCCC[C@H]1OC(=O)CNC(=O)[C@@H](CC)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C ZINC000026392594 KD Annotated Anodyne C[C@@H](NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)N[C@H](C)C(=O)NCCNC(=O)OC(C)(C)C ZINC000026394811 KD Annotated Anodyne CC(C)(C)OC(=O)NCCNC(=S)N1CCC(N2CCN(C(=S)NCCNC(=O)OC(C)(C)C)CC2)CC1 ZINC000026397672 KD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1 ZINC000026398696 KD Annotated Bother CO[C@H]1[C@@H](N)C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@@H]1C ZINC000026401998 KD Annotated Clean CO[C@@H]1[C@@H](N)C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@@H]1C ZINC000026402001 KD Annotated Clean CO[C@H]1[C@@H](N)C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@H]1C ZINC000026402003 KD Annotated Clean CO[C@@H]1[C@@H](N)C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@H]1C ZINC000026402007 KD Annotated Clean COc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nncn3CC(=O)O)CO[C@@H]21 ZINC000026404794 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@@H]3O[C@@H]1C[C@@H](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000026468242 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@@H]1C[C@@H](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000026468248 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)NOCc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026469366 KD Annotated Clean C[C@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)NOCc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026469373 KD Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)NOCc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026469381 KD Annotated Clean C[C@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)NOCc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026469388 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)NCc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026470142 KD Annotated Clean C[C@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)NCc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026470148 KD Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)NCc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026470155 KD Annotated Clean C[C@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)NCc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000026470162 KD Annotated Clean CC1(C)O[C@@H]2[C@H](O)CN(c3ccc(OCCCOc4ccc(N5C[C@@H](O)[C@H]6OC(C)(C)O[C@@H]6[C@H](O)C5)cc4)cc3)C[C@@H](O)[C@H]2O1 ZINC000026471428 KD 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](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000026475202 KD 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](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000026475210 KD 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](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000026475218 KD 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](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000026475226 KD 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](NC2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000026478748 KD 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](NC2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000026478756 KD 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](NC2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000026478764 KD 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](NC2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000026478772 KD Annotated Clean C[C@@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O ZINC000026492235 KD Annotated Clean C[C@H](O)[C@H](NC(=O)c1csc(-c2ccccc2)n1)c1nc(C(=O)N2CCN(CCOCCO)CC2)cs1 ZINC000026495614 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@@H]1O)[C@]2(C)[C@@]31CO1 ZINC000026496000 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000026496009 KD Annotated Anodyne CO[C@H]1[C@H](OC)[C@H](C)O[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@@](C)(O)[C@H]2OC)[C@@H]1OC ZINC000261093125 KD Annotated Clean CO[C@@H]1[C@@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@@](C)(O)[C@H]2OC)O[C@@H](C)[C@@H](OC)[C@H]1OC ZINC000261093127 KD Annotated Clean CO[C@H]1[C@H](O[C@H]2O[C@@H](C)[C@@H](OC)[C@@H](OC)[C@H]2OC)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C(=O)[C@@]1(C)O ZINC000261093128 KD Annotated Clean CO[C@H]1[C@@H](OC)[C@H](OC)[C@H](C)O[C@@H]1O[C@@H]1c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C(=O)[C@@](C)(O)[C@H]1OC ZINC000261093130 KD Annotated Clean NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccnc(O)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000261125023 KD Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccnc(O)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000261125026 KD Annotated Anodyne CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2C[C@H]3C[C@H]2CN3c2nccc(C(F)(F)F)n2)C1 ZINC000261143222 KD Annotated Anodyne CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2C[C@H]3C[C@H]2CN3c2nccc(C(F)(F)F)n2)C1 ZINC000261143228 KD Annotated Anodyne CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2C[C@H]3C[C@H]2CN3c2nccc(C(F)(F)F)n2)C1 ZINC000261143234 KD Annotated Anodyne COc1cc(/C=N\OC[C@@H](CO/N=C/Cn2ccc(O)nc2=O)CO/N=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O ZINC000261148341 KD Annotated Mild COc1cc(/C=N\OC[C@H](CO/N=C/Cn2ccc(O)nc2=O)CO/N=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O ZINC000261148342 KD Annotated Mild Cc1nc(N=Nc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O ZINC000261154135 KD Annotated Clean in-vitro CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\C=C[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000261156213 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\C=C[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@]2(C[C@H]1O)[C@@]4(C)[C@]31CO1 ZINC000261156219 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\C=C[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@]31CO1 ZINC000261156225 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\C=C[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@]2(C[C@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000261156233 KD Annotated Anodyne C[C@@H]1[C@H]2CN(C(=O)CO)C[C@H]2C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(C(=O)NC4CC4)cc3)cc12 ZINC000261157523 KD Annotated Anodyne C[C@H]1[C@H](C)CC[C@]23CO[C@@]4(C=C[C@H]5[C@@]6(C)CC[C@H](O[C@H]7O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]7O[C@@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@H]13 ZINC000261163333 KD Annotated Anodyne C[C@H]1[C@H](C)CC[C@]23CO[C@@]4(C=C[C@H]5[C@@]6(C)CC[C@H](O[C@H]7O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]7O[C@@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O[C@@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@H]13 ZINC000261163334 KD Annotated Anodyne COC(=O)[C@@H](CSc1ccc(OC)cc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000261164061 KD Annotated Anodyne COC(=O)[C@H](CSc1ccc(OC)cc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000261164062 KD Annotated Anodyne COC(=O)[C@@H](CSc1ccc(OC)cc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000261164063 KD Annotated Anodyne COC(=O)[C@H](CSc1ccc(OC)cc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@@H]1CC[C@@H](N)CC1)C=CC2 ZINC000261164064 KD Annotated Anodyne Cc1nc(N2CCN(C)CC2)nc(Sc2nnc3n2Nc2c(C)nc(N4CCN(C)CC4)nc2S3)c1C ZINC000261164500 KD Annotated Anodyne Cn1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)cc1=O ZINC000261171400 KD Annotated Anodyne Cn1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)cc1=O ZINC000261171401 KD Annotated Anodyne COC(=O)[C@]12O[C@@H]1C(=O)C[C@]1(O)[C@@H]3CC[C@@]4(C)[C@@H]5C=CCOC[C@]5([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C ZINC000261187345 KD Annotated Anodyne in-vivo COC(=O)[C@]12O[C@@H]1C(=O)C[C@]1(O)[C@@H]3CC[C@]4(C)[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COCC=C[C@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C ZINC000261187348 KD Annotated Anodyne in-vivo COC(=O)[C@]12O[C@@H]1C(=O)C[C@]1(O)[C@@H]3CC[C@]4(C)[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5([C@@H](C)OC(C)=O)COCC=C[C@H]45)[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C ZINC000261187351 KD Annotated Anodyne in-vivo Cc1nc(N2CCOCC2)nc(Sc2nnc3n2Nc2c(C)nc(N4CCOCC4)nc2S3)c1C ZINC000261191070 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@H](O)CO)C[C@@H]3O[C@@H]1C[C@H](/N=C(/O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000261494648 KD Annotated Mild in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@H](O)CO)C[C@@H]3O[C@@H]1C[C@H](/N=C(/O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000261494649 KD Annotated Mild in-man CC(C)=CC[C@H]1OC(=O)[C@H]2[C@H]3CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C(=O)O[C@]21CO ZINC000261499732 KD Annotated Anodyne CC(C)=CC[C@H]1OC(=O)[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)C(=O)O[C@]21CO ZINC000261499733 KD Annotated Anodyne CC(C)=CC[C@H]1OC(=O)[C@H]2[C@H]3CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)C(=O)O[C@]21CO ZINC000261499734 KD Annotated Anodyne CC(C)=CC[C@H]1OC(=O)[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C(=O)O[C@]21CO ZINC000261499735 KD Annotated Anodyne CCCC[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@H]2O[C@@H]2/C=C/C(=O)O1 ZINC000261515690 KD Annotated Anodyne CCCC[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@H]2O[C@H]2/C=C/C(=O)O1 ZINC000261515691 KD Annotated Anodyne CCCC[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@@H]2O[C@@H]2/C=C/C(=O)O1 ZINC000261515692 KD Annotated Anodyne CCCC[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@@H]2O[C@H]2/C=C/C(=O)O1 ZINC000261515693 KD Annotated Anodyne CN[C@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@@H]1O[C@H]1C2=CC#C[C@@H]3O[C@]3([C@H]3COC(=O)O3)C#CC2=C[C@@H]1OC(=O)c1c(O)ccc2c(C)cc(OC)cc12 ZINC000261527194 KD Annotated Mild CN[C@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@@H]1O[C@H]1C2=CC#C[C@@H]3O[C@@]3([C@H]3COC(=O)O3)C#CC2=C[C@@H]1OC(=O)c1c(O)ccc2c(C)cc(OC)cc12 ZINC000261527195 KD Annotated Mild C=C1[C@@H](OC(C)=O)C=C[C@@H]2[C@H]3C(=O)[C@@](C)(OC(C)=O)[C@H]([C@@H](OC(C)=O)[C@]4(O)[C@@H](C)C(=O)O[C@H]4[C@H]1Cl)[C@@]23C ZINC000263590308 KD Annotated Reactive C=C1[C@@H](OC(C)=O)C=C[C@@H]2[C@@H]3C(=O)[C@@](C)(OC(C)=O)[C@H]([C@@H](OC(C)=O)[C@]4(O)[C@@H](C)C(=O)O[C@H]4[C@H]1Cl)[C@]32C ZINC000263590309 KD Annotated Reactive CCCCN1CCS(=O)(=O)N(Cc2cn(Cc3ccccc3Br)nn2)[C@@H](C(=O)OC)C1 ZINC000263590640 KD Annotated Anodyne COC(=O)[C@H]1CN(Cc2ccc(C)cc2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(F)cc2)nn1 ZINC000263590669 KD Annotated Anodyne COC(=O)[C@H]1CN(Cc2cn(Cc3ccc(C)cc3)nn2)CCS(=O)(=O)N1Cc1ccc(F)cc1 ZINC000263590683 KD Annotated Anodyne COC(=O)[C@H]1CN(Cc2cn(Cc3ccc(C)cc3)nn2)CCS(=O)(=O)N1Cc1ccc(OC)cc1 ZINC000263591008 KD Annotated Anodyne COC(=O)[C@H]1CN(Cc2ccc(C)cc2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(OC)cc2)nn1 ZINC000263591019 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(C)[C@H]([C@@H](C)/C=C\CC(C)C)CC[C@H]2C2=C[C@@H](O)[C@@]3(O)C[C@@H](O)[C@H](O)C[C@]3(CO)[C@]21O ZINC000263591177 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C/C=C[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000263591253 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C/C=C[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@]2(C[C@H]1O)[C@@]4(C)[C@]31CO1 ZINC000263591254 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C/C=C[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@]31CO1 ZINC000263591255 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C/C=C[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@]2(C[C@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000263591256 KD Annotated Anodyne C=C1[C@@H](OC(C)=O)C=C[C@@]2(C)C=CC(=O)[C@@](C)(OC(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 ZINC000263591382 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000263591639 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000263591640 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000263591641 KD 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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000263591711 KD 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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000263591712 KD 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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000263591713 KD 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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000263591714 KD 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)=O)[C@H]1[C@]4(OC(C)=O)C[C@H]2OC ZINC000263591866 KD 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)=O)[C@H]1[C@]4(OC(C)=O)C[C@H]2OC ZINC000263591867 KD Annotated Anodyne Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000263600098 KD Annotated Anodyne Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000263600099 KD Annotated Anodyne Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000263600100 KD 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](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000263603371 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000263603372 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000263603373 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000263603374 KD Annotated Clean COC(=O)CCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)O[C@H](C)CC(=O)N[C@@H]1CCCCN(O)C1=O ZINC000263614196 KD Annotated Anodyne in-vitro COC(=O)CCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(O)C1=O ZINC000263614197 KD Annotated Anodyne in-vitro COC(=O)CCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)O[C@@H](C)CC(=O)N[C@H]1CCCCN(O)C1=O ZINC000263614198 KD Annotated Anodyne in-vitro COC(=O)CCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)O[C@@H](C)CC(=O)N[C@@H]1CCCCN(O)C1=O ZINC000263614199 KD 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]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000263614236 KD Annotated Clean CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1 ZINC000263614260 KD Annotated Anodyne CO[C@@H]1C(O)=C(C(C)=O)C(=O)[C@@]2(O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@H]12 ZINC000263614340 KD Annotated Mild CC(C)=CCN1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2nc(O)nc(O)c21 ZINC000263620268 KD 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)O ZINC000263620439 KD Annotated Mild CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N1CCC[C@]12C=C[C@@H]1CC[C@@H](C(=O)N3CC[C@@H]4C=C[C@H]5C=C[C@@H](C(=O)O)N5C(=O)[C@H]43)N1C2=O ZINC000263620899 KD Annotated Anodyne CCON=C(C(=O)N[C@H](C=O)[C@@H]1NC(C(=O)O)=C(Sc2nc(-c3cc[n+](C)cc3)cs2)CS1)c1nsc(N)n1 ZINC000263620932 KD Annotated Anodyne in-vitro 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)(O)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O ZINC000263621021 KD Annotated Mild CC1(C)CCCCC2=CC=C[C@@H]3CN(C[C@@H]23)C(=O)O[C@H]2C[C@H](C(=O)N[C@H](CCO)[B-](O)(O)O)N(C2)C(=O)[C@@H](C(C)(C)C)NC(=O)OC1 ZINC000263621073 KD Annotated Reactive CC1(C)CCCCC2=CC=C[C@@H]3CN(C[C@@H]23)C(=O)O[C@H]2C[C@H](C(=O)N[C@@H](CCO)[B-](O)(O)O)N(C2)C(=O)[C@@H](C(C)(C)C)NC(=O)OC1 ZINC000263621074 KD Annotated Reactive CC1(C)CCCCC2=CC=C[C@@H]3CN(C[C@@H]23)C(=O)O[C@H]2C[C@H](C(=O)N[C@H](CCO)[B-](O)(O)O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1 ZINC000263621075 KD Annotated Reactive CC1(C)CCCCC2=CC=C[C@@H]3CN(C[C@@H]23)C(=O)O[C@H]2C[C@H](C(=O)N[C@@H](CCO)[B-](O)(O)O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1 ZINC000263621076 KD Annotated Reactive CCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCCCS(C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1 ZINC000263621359 KD Annotated Anodyne CC(=O)O[C@@H](C)[C@@](C)(O)C(=O)O[C@H]1CC[C@@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@H]4[C@@]5(O)[C@@H](OC(=O)CC(C)C)[C@@H](O)[C@@H]6[C@@H](CN7C[C@H](C)CC[C@@H]7[C@]6(C)O)[C@H]5C[C@@]42O[C@@]13O ZINC000263635940 KD Annotated Anodyne CC(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@H]1CC[C@@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@H]4[C@@]5(O)[C@@H](OC(=O)CC(C)C)[C@@H](O)[C@@H]6[C@@H](CN7C[C@H](C)CC[C@@H]7[C@]6(C)O)[C@H]5C[C@@]42O[C@@]13O ZINC000263635941 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@@H]2[C@]3(C)CC[C@H](OC(=O)[C@](C)(O)[C@@H](C)OC(C)=O)[C@]2(O)O[C@@]32C[C@@H]3[C@@H]4CN5C[C@H](C)CC[C@@H]5[C@](C)(O)[C@@H]4[C@H](O)[C@H](OC(=O)CC(C)C)[C@]3(O)[C@H]12 ZINC000263635942 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@@H]2[C@]3(C)CC[C@H](OC(=O)[C@@](C)(O)[C@@H](C)OC(C)=O)[C@]2(O)O[C@@]32C[C@@H]3[C@@H]4CN5C[C@H](C)CC[C@@H]5[C@](C)(O)[C@@H]4[C@H](O)[C@H](OC(=O)CC(C)C)[C@]3(O)[C@H]12 ZINC000263635943 KD Annotated Anodyne N=C(N)NCCCCNC(=O)/C=C/c1cc(O)c2c(c1)[C@H](C(=O)NCCCCNC(=N)N)[C@@H](c1ccc(O)cc1)O2 ZINC000263636324 KD Annotated Anodyne N=C(N)NCCCCNC(=O)/C=C/c1cc(O)c2c(c1)[C@H](C(=O)NCCCCNC(=N)N)[C@H](c1ccc(O)cc1)O2 ZINC000263636325 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](O)CO[C@@H]1O[C@H]1CC[C@]2(C)[C@H]([C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@]4(C)C[C@H](C(C)(C)O)CO4)[C@H](O)C[C@]32C)C1(C)C ZINC000263636911 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](O)CO[C@@H]1O[C@H]1CC[C@]2(C)[C@H]([C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@]4(C)C[C@@H](C(C)(C)O)CO4)[C@H](O)C[C@]32C)C1(C)C ZINC000263636912 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H]1CC[C@]2(C)[C@H]([C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@]4(C)C[C@@H](C(C)(C)O)CO4)[C@H](O)C[C@]32C)C1(C)C ZINC000263636913 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H]1CC[C@]2(C)[C@H]([C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@]4(C)C[C@H](C(C)(C)O)CO4)[C@H](O)C[C@]32C)C1(C)C ZINC000263636914 KD Annotated Anodyne C/C=C1/[C@@H]2CC(=O)OCCc3ccc(O)c(c3)Oc3ccc(cc3)CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000263637336 KD Annotated Anodyne C/C=C1\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCCc3ccc(cc3)Oc3cc(ccc3O)CCOC(=O)C[C@@H]21 ZINC000263637337 KD Annotated Anodyne CC(C)[C@H](NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)C=CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]21 ZINC000263637615 KD Annotated Anodyne CC(C)[C@H](NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)C=CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]21 ZINC000263637616 KD Annotated Anodyne CC(C)[C@H](NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)C=CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]21 ZINC000263637617 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2[C@H](CO)O[C@H](O[C@@H]3C[C@]4(C)[C@@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]34)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000263637637 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2[C@H](CO)O[C@H](O[C@@H]3C[C@]4(C)[C@@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]34)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000263637638 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2[C@H](CO)O[C@H](O[C@@H]3C[C@]4(C)[C@@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]34)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000263637639 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2[C@H](CO)O[C@H](O[C@@H]3C[C@]4(C)[C@@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]34)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O ZINC000263637640 KD Annotated Anodyne CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](OC(=O)c3ccco3)[C@@H]3OC(=O)[C@@H](C)CCc4ncccc4C(=O)OC[C@]4(C)O[C@@]1([C@@H](OC(C)=O)[C@@H]4[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@]3(C)O ZINC000263637898 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccco1)[C@@H]2OC(C)=O)[C@@]4(C)O ZINC000263637899 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccco1)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000263637900 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccco1)[C@H]2OC(C)=O)[C@@]4(C)O ZINC000263637901 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]([C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@H]4[C@H]3CC[C@@]3(C)[C@H]([C@]5(C)C[C@@H](C(C)(C)O)CO5)[C@H](O)C[C@]43C)C2(C)C)OC[C@@H](O)[C@H]1OC(C)=O ZINC000263638144 KD 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]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@H]4[C@H]3CC[C@@]3(C)[C@H]([C@]5(C)C[C@H](C(C)(C)O)CO5)[C@H](O)C[C@]43C)C2(C)C)[C@@H]1OC(C)=O ZINC000263638145 KD 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]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@H]4[C@H]3CC[C@@]3(C)[C@H]([C@]5(C)C[C@@H](C(C)(C)O)CO5)[C@H](O)C[C@]43C)C2(C)C)[C@@H]1OC(C)=O ZINC000263638146 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]([C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C[C@H]4[C@H]3CC[C@@]3(C)[C@H]([C@]5(C)C[C@H](C(C)(C)O)CO5)[C@H](O)C[C@]43C)C2(C)C)OC[C@@H](O)[C@H]1OC(C)=O ZINC000263638147 KD Annotated Anodyne CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000263638441 KD Annotated Anodyne CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000263638442 KD Annotated Anodyne CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO[C@@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000263638443 KD Annotated Anodyne CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C ZINC000263638444 KD Annotated Anodyne COC(=O)[C@@]12OC[C@@]34[C@H](CC5=C(C)C(=O)C(O)=C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)/C=C(/C)C(C)C)[C@@H]24 ZINC000263639114 KD Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@H](CC5=C(C)C(=O)C(O)=C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)/C=C(/C)C(C)C)[C@H]24 ZINC000263639115 KD Annotated Mild C[C@H]1OC(c2cccc(O)c2O)=N[C@H]1C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O ZINC000026500518 KD Annotated Clean CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)O)C1CCCCC1)C(=O)CCCC1CCNCC1 ZINC000026503988 KD Annotated Anodyne CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC1CCCC1)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000026504451 KD Annotated Anodyne CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC1CCCCCC1)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000026506042 KD Annotated Anodyne CC1(C)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](CC2=c3ccccc3=CCC2)CNC(=O)[C@H](CC(N)=O)NC1=O ZINC000026508770 KD Annotated Anodyne CCOC(=O)c1cccc(NC(=O)NC(=O)N2CCN(C(=O)CN3C(=O)C(=O)c4cc([N+](=O)[O-])ccc43)CC2)c1 ZINC000026568209 KD Annotated Bother CO[C@H]1C(=O)N2C(C(=O)OCc3ccc(C(=O)OC(C)(C)C)cc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12 ZINC000026568872 KD Annotated Anodyne O=C(Cc1ccccc1)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O ZINC000026568956 KD Annotated Anodyne CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)CC1CCCCC1)C(=O)CCCC1CCNCC1 ZINC000026569292 KD Annotated Anodyne O=C(NCc1ccccc1)N[C@@H](CNC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2)C(=O)O ZINC000026572391 KD Annotated Anodyne O=C(NCc1ccccc1)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O ZINC000026574070 KD Annotated Anodyne O=C(O)[C@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)NS(=O)(=O)c1ccccc1 ZINC000026576523 KD Annotated Anodyne CC(C)(C)NS(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000026577532 KD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(-c5csnn5)no4)CC3)c(F)c2)C(=O)O1 ZINC000026578950 KD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(COC(=O)N(C)C)no4)CC3)c(F)c2)C(=O)O1 ZINC000026579387 KD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(Br)no4)CC3)c(F)c2)C(=O)O1 ZINC000026580192 KD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(-c5cnsn5)no4)CC3)c(F)c2)C(=O)O1 ZINC000026580299 KD Annotated Anodyne COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1 ZINC000026646157 KD Annotated Anodyne CO[C@@H]1[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@@](C)(O)[C@H]2OC)O[C@H](C)[C@@H](OC)[C@H]1OC ZINC000026664665 KD Annotated Clean CO[C@@H]1[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@@](C)(O)[C@H]2OC)O[C@H](C)[C@H](OC)[C@H]1OC ZINC000026664670 KD Annotated Clean CO[C@@H]1[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@@](C)(O)[C@H]2OC)O[C@@H](C)[C@@H](OC)[C@H]1OC ZINC000026664675 KD Annotated Clean CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@@](C)(O)[C@H]2OC)[C@@H](OC)[C@@H]1OC ZINC000026664679 KD Annotated Clean CCCCS(=O)(=O)N[C@H]1CO[C@@H](C/C=C/C(=O)OCCCCCCCCC(=O)OC)[C@H](O)[C@@H]1O ZINC000026666119 KD Annotated Anodyne CCO[C@H]1C[C@@H]2O[C@@H]3[C@]14CC[C@@]1(N(C(=O)OC)c5c(OC)cccc5[C@@]15CCN2[C@@H]45)[C@]3(O)C(=O)OC ZINC000026669007 KD Annotated Anodyne COC(=O)CCCCCCCCOC(=O)/C=C/C[C@@H]1OC[C@H](NS(=O)(=O)CCCCl)[C@@H](O)[C@H]1O ZINC000026673985 KD Annotated Reactive O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C2CCCCC2)NC(=O)CCN1 ZINC000026675247 KD Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(I)cc2)c2ncn([C@@H]3C[C@@H](O)[C@@H](O)O3)c2n1 ZINC000026733139 KD Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(I)cc2)c2ncn([C@H]3C[C@@H](O)[C@@H](O)O3)c2n1 ZINC000026733142 KD Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(I)cc2)c2ncn([C@@H]3C[C@H](O)[C@@H](O)O3)c2n1 ZINC000026733146 KD Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(I)cc2)c2ncn([C@H]3C[C@H](O)[C@@H](O)O3)c2n1 ZINC000026733150 KD 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@@H](OP(=O)(O)O)[C@@H](C)O1 ZINC000026745880 KD 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](N)[C@@H](OP(=O)(O)O)[C@@H](C)O1 ZINC000026745885 KD 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](N)[C@@H](OP(=O)(O)O)[C@@H](C)O1 ZINC000026745890 KD 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](N)[C@@H](OP(=O)(O)O)[C@@H](C)O1 ZINC000026745895 KD Annotated Clean C=CCOc1c(Br)cc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1Br ZINC000026748400 KD Annotated Mild COC(=O)[C@@H](CCSC)NC(=O)CN1C(=O)[C@H](N(C)C(=O)[C@H](N)CS)N[C@@H](c2ccccc2)c2ccccc21 ZINC000026818766 KD Annotated Mild COC(=O)[C@H](CCSC)NC(=O)CN1C(=O)[C@H](N(C)C(=O)[C@H](N)CS)N[C@@H](c2ccccc2)c2ccccc21 ZINC000026818772 KD Annotated Mild COC(=O)[C@@H](CCSC)NC(=O)CN1C(=O)[C@H](N(C)C(=O)[C@H](N)CS)N[C@H](c2ccccc2)c2ccccc21 ZINC000026818777 KD Annotated Mild COC(=O)[C@H](CCSC)NC(=O)CN1C(=O)[C@H](N(C)C(=O)[C@H](N)CS)N[C@H](c2ccccc2)c2ccccc21 ZINC000026818781 KD Annotated Mild CSCC[C@@H](NC(=O)CN1C(=O)[C@H](N(C)C(=O)[C@H](N)CS)N[C@@H](c2ccccc2)c2ccccc21)C(=O)O ZINC000026819176 KD Annotated Mild CSCC[C@H](NC(=O)CN1C(=O)[C@H](N(C)C(=O)[C@H](N)CS)N[C@@H](c2ccccc2)c2ccccc21)C(=O)O ZINC000026819181 KD Annotated Mild CSCC[C@@H](NC(=O)CN1C(=O)[C@H](N(C)C(=O)[C@H](N)CS)N[C@H](c2ccccc2)c2ccccc21)C(=O)O ZINC000026819186 KD Annotated Mild CSCC[C@H](NC(=O)CN1C(=O)[C@H](N(C)C(=O)[C@H](N)CS)N[C@H](c2ccccc2)c2ccccc21)C(=O)O ZINC000026819191 KD Annotated Mild CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@H]1O[C@@H]1CCCc1ccccc1 ZINC000026825917 KD Annotated Reactive CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@@H]1O[C@H]1CCCc1ccccc1 ZINC000026825922 KD Annotated Reactive CN1CCN(C[C@H]2CO[C@H]3c4nc5c6ccccc6n(C)c5nc4N(C)C(=O)N3[C@@H](CN3CCN(C)CC3)O2)CC1 ZINC000026829402 KD Annotated Anodyne COC(=O)Oc1cccc2c(=O)n(CC(=O)Nc3cc(NC(=O)Cn4c(=O)oc5c(OC(=O)OC)cccc5c4=O)cc(C(=O)O)c3)c(=O)oc12 ZINC000026830146 KD Annotated Anodyne CNC(=O)[C@@H](NC(=O)[C@H](OCc1c(F)cccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1c(F)cccc1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C ZINC000026832387 KD Annotated Anodyne CNC(=O)[C@@H](NC(=O)[C@H](OCc1cc(F)cc(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C ZINC000026832691 KD Annotated Anodyne C[C@H](NC(=O)[C@@H](C)N[C@@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1)C(=O)O ZINC000026832733 KD Annotated Anodyne C[C@H](NC(=O)[C@H](C)N[C@@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1)C(=O)O ZINC000026832737 KD Annotated Anodyne C[C@H](NC(=O)[C@@H](C)N[C@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1)C(=O)O ZINC000026832740 KD Annotated Anodyne C[C@H](NC(=O)[C@H](C)N[C@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1)C(=O)O ZINC000026832743 KD Annotated Anodyne CNC(=O)[C@@H](NC(=O)[C@H](OCc1cc(F)ccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1cc(F)ccc1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C ZINC000026834066 KD Annotated Anodyne CNC(=O)[C@@H](NC(=O)[C@H](OCc1cccc(F)c1F)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(F)c1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C ZINC000026834085 KD Annotated Anodyne CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCN1C(=O)CC(=C2CCCCC2)C1=O ZINC000026837703 KD Annotated Anodyne CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(F)cc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)cc1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C ZINC000026839627 KD Annotated Anodyne CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H](CNC(=O)Cc3ccccc3)SC2(C)C)C(C)(C)S1 ZINC000026841952 KD Annotated Anodyne CC1(C)S[C@H](CNC(=O)Cc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H](CNC(=O)Cc2ccccc2)SC1(C)C ZINC000026841958 KD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(OS(C)(=O)=O)cc4)CC3)c(F)c2)C(=O)O1 ZINC000026844589 KD Annotated Anodyne CC(C)OC(=O)O[C@@H](C)OC(=O)COC1CCN(C(=O)[C@H](C)NC(=O)c2ccc(C(=N)NO)cc2)CC1 ZINC000026847500 KD Annotated Anodyne CC(C)OC(=O)O[C@H](C)OC(=O)COC1CCN(C(=O)[C@H](C)NC(=O)c2ccc(C(=N)NO)cc2)CC1 ZINC000026847507 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H](NCCCCCOC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000026945215 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H](NCCCCCOC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000026945225 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NCCCCCOC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000026945238 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NCCCCCOC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000026945247 KD Annotated Clean COc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)OC(C)(C)C ZINC000026945864 KD Annotated Bother 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](O)[C@@H](O)[C@@H]1I ZINC000026956863 KD 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](O)[C@@H](O)[C@@H]1I ZINC000026956873 KD 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](O)[C@@H](O)[C@@H]1I ZINC000026956882 KD 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](O)[C@@H](O)[C@@H]1I ZINC000026956892 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H](NCCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000026970525 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H](NCCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000026970531 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NCCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000026970541 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NCCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000026970548 KD Annotated Clean CCCCCN[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 ZINC000026970555 KD Annotated Clean CCCCCN[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 ZINC000026970563 KD Annotated Clean CCCCCN[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 ZINC000026970571 KD Annotated Clean CCCCCN[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 ZINC000026970578 KD Annotated Clean CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)NCc2ccc(cc2)OCCOCCNC1=O ZINC000026977768 KD Annotated Anodyne CC[C@H](C)[C@H]1C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C)C(=O)N1C ZINC000026980657 KD 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](C)C(=O)O[C@H](C)C(=O)N1C ZINC000026980664 KD 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](C)C(=O)O[C@H](C)C(=O)N1C ZINC000026980671 KD Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)NCc2ccc(cc2)OCCOCCOCCNC1=O ZINC000026984671 KD Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@@H](O)CN3CCN(c4cccc(Cl)n4)CC3)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000026991921 KD Annotated Anodyne CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2COC[C@@H](O)CN1CCN(c2cccc(Cl)n2)CC1 ZINC000026991929 KD Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@H](O)CN3CCN(c4cccc(Cl)n4)CC3)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000026991939 KD Annotated Anodyne CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2COC[C@H](O)CN1CCN(c2cccc(Cl)n2)CC1 ZINC000026991949 KD Annotated Anodyne COC(=O)/C(=C/Cn1c(-c2ccccc2)ncc(NC(=O)N2CCN(C(C)=O)CC2)c1=O)COC(C)=O ZINC000027092690 KD Annotated Anodyne CC(C)C[C@@H]1NC(=O)OCCCc2cccc(c2)C(=O)O[C@H]2C=CC(=O)N3C[C@H](C[C@H]23)OC(=O)[C@@H]1O ZINC000027101482 KD Annotated Anodyne C=CCn1c(=S)n([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c2nc(NC(C)=O)nc(O)c21 ZINC000027103031 KD Annotated Mild C=CCn1c(=S)n([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c2nc(NC(C)=O)nc(O)c21 ZINC000027103034 KD Annotated Mild C=CCn1c(=S)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c2nc(NC(C)=O)nc(O)c21 ZINC000027103037 KD Annotated Mild C=CCn1c(=S)n([C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c2nc(NC(C)=O)nc(O)c21 ZINC000027103041 KD Annotated Mild Cc1c(C(=O)NCCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N3CCC4(CC3)OCCO4)cc2)n1C ZINC000027105636 KD Annotated Anodyne CCCc1nn(C)c2c(=O)n(CC(=O)N[C@H]3C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C3)c(CC)nc12 ZINC000027182421 KD Annotated Anodyne C[C@@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@@H]1N=C(c2cccc(O)c2O)O[C@@H]1C ZINC000027184801 KD Annotated Clean C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@@H]1N=C(c2cccc(O)c2O)O[C@@H]1C ZINC000027184808 KD Annotated Clean C[C@@H]1OC(c2cccc(O)c2O)=N[C@H]1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@@H]1N=C(c2cccc(O)c2O)O[C@@H]1C ZINC000027184814 KD Annotated Clean C[C@H]1OC(c2cccc(O)c2O)=N[C@H]1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@@H]1N=C(c2cccc(O)c2O)O[C@@H]1C ZINC000027184822 KD Annotated Clean CN(O)C(=O)CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O ZINC000027184827 KD Annotated Clean CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027199308 KD Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027199314 KD Annotated Anodyne COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000027199732 KD Annotated Anodyne COC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000027199739 KD Annotated Anodyne O=C(/C=C/c1ccccc1)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O ZINC000027200448 KD Annotated Anodyne O=C(COc1ccccc1)N[C@H]1COC(=O)CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O ZINC000027200454 KD Annotated Anodyne Cc1cc(C)c(S(=O)(=O)[C@@H](CNC(=O)C2=NOC3(CCC(CNC4=NCCCN4)CC3)C2)C(=O)O)c(C)c1 ZINC000027301749 KD Annotated Anodyne CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(Cn3ccc4cc(=O)c(O)cc-4c3)CS[C@@H]21)c1csc(N)n1)C(=O)O ZINC000027308876 KD Annotated Anodyne Cc1cc(C)c(S(=O)(=O)[C@@H](CNC(=O)C2=NOC3(CCC(C(=O)N=c4[nH]cc[nH]4)CC3)C2)C(=O)O)c(C)c1 ZINC000027309072 KD Annotated Anodyne COC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C(C)=O)cc1 ZINC000027310998 KD Annotated Anodyne COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C(C)=O)cc1 ZINC000027311004 KD Annotated Anodyne COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C(C)=O)cc1 ZINC000027311009 KD Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C(C)=O)cc1 ZINC000027311014 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(O)[C@H]3OC[C@]4(OC(C)=O)[C@H](O)C[C@H](OC(C)=O)[C@@](C)([C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@H]34 ZINC000027312461 KD Annotated Anodyne in-vitro biogenic COC(=O)c1ccc(O[P@](=O)(N[C@H](C)C(=O)OC)OC[C@H]2C=C[C@H](Cn3cc(C)c(=O)[nH]c3=O)O2)cc1 ZINC000027313881 KD Annotated Anodyne COC(=O)c1ccc(O[P@](=O)(N[C@@H](C)C(=O)OC)OC[C@H]2C=C[C@H](Cn3cc(C)c(=O)[nH]c3=O)O2)cc1 ZINC000027313886 KD Annotated Anodyne CC(=O)OC[C@@H]1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@@](O)([C@@H](O)[C@H]12)C3(C)C ZINC000027314628 KD Annotated Anodyne in-vitro biogenic CN(C(=O)c1ccccc1)[C@H](CCCN=C(N)N)C(=O)NCC1=C[C@@H](CC(=O)O)C(=O)N(c2ccccc2)CC1 ZINC000027315443 KD Annotated Mild CN(C(=O)c1ccccc1)[C@H](CCCN=C(N)N)C(=O)NCC1=C[C@H](CC(=O)O)C(=O)N(c2ccccc2)CC1 ZINC000027315447 KD Annotated Mild CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(C)=O)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C ZINC000027316399 KD Annotated Anodyne in-vitro biogenic COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(C(C)=O)c1 ZINC000027316888 KD Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(C(C)=O)c1 ZINC000027316892 KD Annotated Anodyne COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc([N+](=O)[O-])cc1 ZINC000027319668 KD Annotated Bother COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc([N+](=O)[O-])cc1 ZINC000027319675 KD Annotated Bother COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc([N+](=O)[O-])cc1 ZINC000027319687 KD Annotated Bother COC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C#N)cc1 ZINC000027320213 KD Annotated Mild COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C#N)cc1 ZINC000027320218 KD Annotated Mild COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C#N)cc1 ZINC000027320224 KD Annotated Mild COCCCNCCC(=O)NC1=C[C@H]2C(=O)c3ccc(NC(=O)CCNCCCOC)cc3C(=O)[C@H]2C=C1 ZINC000027320540 KD Annotated Clean COCCOCCOCCCNCCC(=O)NC1=C[C@H]2C(=O)c3ccc(NC(=O)CCNCCCOCCOCCOC)cc3C(=O)[C@@H]2C=C1 ZINC000027323693 KD Annotated Clean COCCOCCCNCCC(=O)NC1=C[C@H]2C(=O)c3ccc(NC(=O)CCNCCCOCCOC)cc3C(=O)[C@H]2C=C1 ZINC000027324585 KD Annotated Clean NC[C@@H](O)CNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CCCN1C(=O)CCS(=O)(=O)c2ccccc21 ZINC000027326686 KD Annotated Anodyne NC[C@H](O)CNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CCCN1C(=O)CCS(=O)(=O)c2ccccc21 ZINC000027326691 KD 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(=N)[C@@H](C)O1 ZINC000027326716 KD 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](N)C(=N)[C@@H](C)O1 ZINC000027326719 KD Annotated Clean Cc1c(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](CO)C(=O)O)cc2S(C)(=O)=O)sc2ccc(F)cc12 ZINC000027328556 KD Annotated Anodyne Cc1c(S(=O)(=O)Nc2ccc(C(=O)N[C@H](CO)C(=O)O)cc2S(C)(=O)=O)sc2ccc(F)cc12 ZINC000027328559 KD Annotated Anodyne CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](C)C(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(C)C ZINC000027406757 KD Annotated Anodyne CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@H](C)C(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(C)C ZINC000027406760 KD Annotated Anodyne CS(=O)(=O)C[C@@H](O)C(=O)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 ZINC000027409698 KD Annotated Anodyne O=C([C@@H](CO)Cn1cncn1)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 ZINC000027412635 KD Annotated Anodyne O=C([C@H](CO)Cn1cncn1)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 ZINC000027412640 KD Annotated Anodyne N#CCCS(=O)(=O)C[C@H](O)C(=O)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 ZINC000027413238 KD Annotated Mild CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1cccc(O)c1O ZINC000027439931 KD Annotated Clean C=C1[C@@H]2CC[C@@H]3[C@](CC[C@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@H]5O[C@@H](CO)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@]34C)(C2)[C@@H]1O ZINC000271773259 KD Annotated Mild C=C1[C@@H]2CC[C@H]3[C@](CC[C@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@H]5O[C@@H](CO)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@@]43C)(C2)[C@@H]1O ZINC000271773263 KD Annotated Mild C=C1[C@@H]2CC[C@@H]3[C@](CC[C@@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@H]5O[C@@H](CO)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@@]43C)(C2)[C@@H]1O ZINC000271773266 KD Annotated Mild C=C1[C@@H]2CC[C@H]3[C@](CC[C@@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@H]5O[C@@H](CO)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@@]43C)(C2)[C@@H]1O ZINC000271773269 KD Annotated Mild O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1=NNc1ccc(S(=O)(=O)O)c2ccccc12 ZINC000271775102 KD Annotated Mild CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccc(C(=O)O)c(O)c1O ZINC000027518397 KD Annotated Clean CN(NCCCc1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-])NCCCc1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] ZINC000027519788 KD 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](N)[C@@H](O)[C@@H](C)O1 ZINC000027526432 KD 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](N)[C@@H](O)[C@@H](C)O1 ZINC000027526433 KD 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](N)[C@@H](O)[C@@H](C)O1 ZINC000027526437 KD Annotated Mild O=C(O)CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O ZINC000027558920 KD Annotated Clean C[C@@H](O)CN1CCN=C1N/N=C/c1c2ccccc2c(/C=N/NC2=NCCN2C[C@@H](C)O)c2ccccc12 ZINC000027559141 KD Annotated Mild C[C@H](O)CN1CCN=C1N/N=C/c1c2ccccc2c(/C=N/NC2=NCCN2C[C@@H](C)O)c2ccccc12 ZINC000027559143 KD Annotated Mild C[C@H](O)CN1CCN=C1N/N=C/c1c2ccccc2c(/C=N/NC2=NCCN2C[C@H](C)O)c2ccccc12 ZINC000027559146 KD Annotated Mild CO[C@@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](C)O[C@@H]2Oc2cccc3c(O)c4c(=O)oc5ccc(C)c6c(=O)oc(c23)c4c56)[C@@H]1O ZINC000027631700 KD Annotated Bother CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](C)O[C@@H]2Oc2cccc3c(O)c4c(=O)oc5ccc(C)c6c(=O)oc(c23)c4c56)[C@@H]1O ZINC000027631704 KD Annotated Bother CO[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](C)O[C@@H]2Oc2cccc3c(O)c4c(=O)oc5ccc(C)c6c(=O)oc(c23)c4c56)O[C@H](C)[C@H]1O ZINC000027631711 KD Annotated Bother CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](C)O[C@@H]2Oc2cccc3c(O)c4c(=O)oc5ccc(C)c6c(=O)oc(c23)c4c56)O[C@H](C)[C@H]1O ZINC000027631716 KD Annotated Bother COc1c2c(cc3c1[C@H](OC)C[C@@](C)(O)C3)C(=O)c1c3c(cc(O)c1C2=O)[C@@]1(C)O[C@@H](O3)[C@@H](O)[C@H](N(C)C)[C@@H]1O ZINC000027636135 KD Annotated Clean COc1c2c(cc3c1[C@@H](OC)C[C@@](C)(O)C3)C(=O)c1c3c(cc(O)c1C2=O)[C@@]1(C)O[C@@H](O3)[C@@H](O)[C@H](N(C)C)[C@@H]1O ZINC000027636139 KD Annotated Clean COc1c2c(cc3c1[C@H](OC)C[C@](C)(O)C3)C(=O)c1c3c(cc(O)c1C2=O)[C@@]1(C)O[C@@H](O3)[C@@H](O)[C@H](N(C)C)[C@@H]1O ZINC000027636145 KD Annotated Clean COc1c2c(cc3c1[C@@H](OC)C[C@](C)(O)C3)C(=O)c1c3c(cc(O)c1C2=O)[C@@]1(C)O[C@@H](O3)[C@@H](O)[C@H](N(C)C)[C@@H]1O ZINC000027636149 KD Annotated Clean C=CCO[C@H]1C[C@@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@H]1O ZINC000027636175 KD Annotated Mild C=CCO[C@H]1C[C@@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@H]1O ZINC000027636181 KD Annotated Mild C=CCO[C@H]1C[C@@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@@H]1O ZINC000027636185 KD Annotated Mild C=CCO[C@H]1C[C@@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000027636191 KD Annotated Mild CC(=O)O[C@H]1C[C@@]23CO[C@]1(C)[C@@H](Br)[C@H]2O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)[C@]12CO2 ZINC000027640390 KD Annotated Reactive CS[C@@H]1C[C@@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000027643168 KD Annotated Clean CS[C@H]1C[C@@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000027643175 KD Annotated Clean CS[C@@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000027643180 KD Annotated Clean CS[C@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000027643187 KD Annotated Clean CN(C)[C@@H]1[C@@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@@H](N=[N+]=[N-])C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000027643930 KD Annotated Clean CN(C)[C@H]1[C@@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@@H](N=[N+]=[N-])C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000027643937 KD Annotated Clean CN(C)[C@@H]1[C@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@@H](N=[N+]=[N-])C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000027643944 KD Annotated Clean CN(C)[C@H]1[C@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@@H](N=[N+]=[N-])C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000027643950 KD Annotated Clean CN(C)[C@@H]1[C@@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@@H](OCCBr)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000027650852 KD Annotated Reactive CN(C)[C@H]1[C@@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@@H](OCCBr)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000027650857 KD Annotated Reactive CN(C)[C@@H]1[C@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@@H](OCCBr)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000027650861 KD Annotated Reactive CN(C)[C@H]1[C@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@@H](OCCBr)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000027650865 KD Annotated Reactive CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](OC(=O)CBr)[C@](C)([C@@]2(COC(=O)CBr)CC1)[C@@]31CO1 ZINC000027655978 KD Annotated Reactive CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](OC(=O)CBr)[C@@](C)([C@]34CO4)[C@@]2(COC(=O)CBr)CC1 ZINC000027655980 KD Annotated Reactive O=C1Nc2c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 ZINC000027712697 KD Annotated Mild CCCOC(=O)OC1=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)OCCC)[C@H]4[C@]5(C(=O)OC)OC[C@@]43[C@H]([C@@H](O)[C@@H]5O)[C@@]2(C)CC1=O ZINC000027712780 KD 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)c2cccc(N3C(=O)C=CC3=O)c2)[C@@H](O)[C@@H](C)O1 ZINC000027713246 KD 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(=O)c2cccc(N3C(=O)C=CC3=O)c2)[C@@H](O)[C@@H](C)O1 ZINC000027713253 KD 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(=O)c2cccc(N3C(=O)C=CC3=O)c2)[C@@H](O)[C@@H](C)O1 ZINC000027713259 KD 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(=O)c2cccc(N3C(=O)C=CC3=O)c2)[C@@H](O)[C@@H](C)O1 ZINC000027713265 KD Annotated Clean COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)OC(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)OC(C)C)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000027714532 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@H]3O[C@@H]1C[C@@H](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000027715185 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@H]3O[C@@H]1C[C@@H](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000027715193 KD 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](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000027715207 KD 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](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000027715213 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@H]3O[C@@H]1C[C@@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027723944 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@H]3O[C@@H]1C[C@@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027723951 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@@H]3O[C@@H]1C[C@@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027723958 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@@H]1C[C@@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027723965 KD Annotated Mild Cn1c(SSc2c(C(=O)NC[C@@H](O)CO)c3ccccc3n2C)c(C(=O)NC[C@@H](O)CO)c2ccccc21 ZINC000027729940 KD Annotated Reactive Cn1c(SSc2c(C(=O)NC[C@@H](O)CO)c3ccccc3n2C)c(C(=O)NC[C@H](O)CO)c2ccccc21 ZINC000027729945 KD Annotated Reactive Cn1c(SSc2c(C(=O)NC[C@H](O)CO)c3ccccc3n2C)c(C(=O)NC[C@H](O)CO)c2ccccc21 ZINC000027729946 KD Annotated Reactive O=C(O)[C@H]1O[C@@H](O[C@@H](COc2cccc3ncccc23)CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000027730180 KD Annotated Anodyne O=C(O)[C@H]1O[C@@H](O[C@H](COc2cccc3ncccc23)CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000027730187 KD Annotated Anodyne C[C@H]1C(CN2c3cccc4cc(CC[N+]56CC[N+](CCCO)(CC5)CC6)cc(c34)S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000027736230 KD Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027740783 KD 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027740789 KD 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027740795 KD 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027740802 KD Annotated Mild COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000027746371 KD Annotated Clean COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000027746377 KD Annotated Clean CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C ZINC000027769756 KD Annotated Anodyne CC(C)O[C@@](C)(CO)[C@H](O)[C@@]12OCCC[C@@](O)(C(=O)N1Cc1ccccc1)N(Cc1ccccc1)C2=O ZINC000027846388 KD Annotated Anodyne CN(C)CCNC(=O)c1cccc2nc3ccc4c(N(S(C)(=O)=O)S(C)(=O)=O)cccc4c3nc12 ZINC000027857553 KD Annotated Clean Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)CCC(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N3CSC[C@H]3C(=O)NC(C)(C)C)O2)c(=O)[nH]c1=O ZINC000027881568 KD Annotated Clean Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)CCC(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N3CSC[C@H]3C(=O)NC(C)(C)C)O2)c(=O)[nH]c1=O ZINC000027881576 KD Annotated Clean Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCC(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N3CSC[C@H]3C(=O)NC(C)(C)C)O2)c(=O)[nH]c1=O ZINC000027881586 KD Annotated Clean Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCC(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N3CSC[C@H]3C(=O)NC(C)(C)C)O2)c(=O)[nH]c1=O ZINC000027881594 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)Cc2ccccc2)[C@@H](O)[C@@H](C)O1 ZINC000027998525 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](NC(=O)Cc2ccccc2)[C@@H](O)[C@@H](C)O1 ZINC000027998529 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)Cc2ccccc2)[C@@H](O)[C@@H](C)O1 ZINC000027998534 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)Cc2ccccc2)[C@@H](O)[C@@H](C)O1 ZINC000027998539 KD Annotated Clean CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@H]([C@H](OC(=O)c1ccc(=O)n(C)c1)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O ZINC000276935319 KD Annotated Anodyne C/C=C/C(=O)O[C@H]1[C@@H](OC(=O)c2ccc(=O)n(C)c2)[C@H]2OC(=O)[C@@H](C)[C@@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]14COC(C)=O)[C@@]2(C)O ZINC000276935345 KD Annotated Anodyne COC(=O)[C@@H](CCCCCN[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)OC(C)=O ZINC000028014985 KD Annotated Clean COC(=O)[C@H](CCCCCN[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)OC(C)=O ZINC000028014992 KD Annotated Clean COC(=O)[C@@H](CCCCCN[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)OC(C)=O ZINC000028014997 KD Annotated Clean COC(=O)[C@H](CCCCCN[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)OC(C)=O ZINC000028015002 KD Annotated Clean COC(=O)[C@@H](OC(C)=O)C(C)(C)CCN[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 ZINC000028016519 KD Annotated Clean COC(=O)[C@H](OC(C)=O)C(C)(C)CCN[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 ZINC000028016524 KD Annotated Clean COC(=O)[C@@H](OC(C)=O)C(C)(C)CCN[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 ZINC000028016529 KD Annotated Clean COC(=O)[C@H](OC(C)=O)C(C)(C)CCN[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 ZINC000028016534 KD Annotated Clean O=C(c1cc(CN2CCOCC2)c(O)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])c(O)c1CN1CCOCC1 ZINC000028022446 KD Annotated Clean COC(=O)[C@@H](CCCCN(C)[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)OC(C)=O ZINC000028089743 KD Annotated Clean COC(=O)[C@H](CCCCN(C)[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)OC(C)=O ZINC000028089749 KD 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)C1=CCCNC1)C2 ZINC000028094038 KD 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)C1=CCCNC1)C2 ZINC000028094046 KD Annotated Anodyne CN1c2cccnc2N(C)c2nc(CNCCNCCNCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028097261 KD Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCNCCNCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028097268 KD Annotated Clean C[C@H]1CN2CCC[C@H]2C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1 ZINC000028102316 KD Annotated Reactive C=C1[C@@H](O)C[C@H](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(C)=O)[C@@H]2OC(C)=O ZINC000028105401 KD Annotated Mild in-vitro biogenic O=C(O)C[C@H]1CN2CCCC[C@H]2C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1 ZINC000028107416 KD Annotated Reactive O=C(O)C[C@H]1CN2CCC[C@H]2C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1 ZINC000028107422 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]2[C@@H](O[C@@H]3COC[C@@H](C#N)N32)[C@@H](C)O1 ZINC000028240130 KD 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]2[C@@H](O[C@@H]3COC[C@@H](C#N)N32)[C@@H](C)O1 ZINC000028240137 KD 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]2[C@@H](O[C@@H]3COC[C@@H](C#N)N23)[C@@H](C)O1 ZINC000028240143 KD 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]2[C@@H](O[C@@H]3COC[C@@H](C#N)N23)[C@@H](C)O1 ZINC000028240148 KD Annotated Mild COc1ccc2c(c1OC)CN(S(=O)(=O)NS(=O)(=O)N1CCc3ccc(OC)c(OC)c3C1)CC2 ZINC000028241748 KD Annotated Anodyne COc1ccc(OC)c2c1CCN(S(=O)(=O)NS(=O)(=O)N1CCc3c(OC)ccc(OC)c3C1)C2 ZINC000028242939 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(C)=O)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000028257598 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000028257604 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000028257610 KD Annotated Clean O=C(NC[C@H](O)CO)c1cc(N(CCI)CCI)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000028259562 KD Annotated Reactive O=C(NC[C@@H](O)CO)c1cc(N(CCI)CCI)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000028259568 KD Annotated Reactive CCC(=O)SCC(=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 ZINC000028262236 KD Annotated Clean CCC(=O)SCC(=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 ZINC000028262240 KD Annotated Clean CCC(=O)SCC(=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 ZINC000028262246 KD Annotated Clean CCC(=O)SCC(=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 ZINC000028262252 KD Annotated Clean COc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2[C@@H](NC(C)=O)C(=O)O ZINC000028353663 KD Annotated Bother COc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](NC(C)=O)C(=O)O ZINC000028353670 KD Annotated Bother COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4nnc(C)o4)C(=O)N[C@H]4CCOC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1 ZINC000028369597 KD Annotated Anodyne CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2nnco2)C(=O)N[C@H]2CCOC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1 ZINC000028380709 KD Annotated Anodyne Cc1nnc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4ccc(F)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1 ZINC000028380716 KD Annotated Anodyne O=C(CCN1CCC(O)CC1)NC1=C[C@@H]2C(=O)c3ccc(NC(=O)CCN4CCC(O)CC4)cc3N=C2C=C1 ZINC000028455585 KD Annotated Anodyne CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(Br)cc1)C(=O)NC(=O)[C@@H](C)C(C)C ZINC000028459859 KD Annotated Anodyne O=C(Cc1cccc2ccccc12)NCCNC(=O)C1(NC(=O)C(=O)c2ccc([N+](=O)[O-])cc2)CCNCC1 ZINC000028460563 KD Annotated Bother Nc1cc2c(=O)c(C(=O)O)cn(N3CCN(c4ccccn4)CC3)c2cc1N1CCN(c2ccccn2)CC1 ZINC000028461577 KD Annotated Anodyne CCC1(CC)C(=O)N([C@@H]2OC(=O)N(C(=O)[n+]3ccc(OC)cc3)C2=O)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000028461626 KD Annotated Clean CCC1(CC)C(=O)N([C@@H]2OC(=O)N(C(=O)[n+]3ccc(OC)cc3)C2=O)[C@H]1S(=O)(=O)c1ccccc1 ZINC000028461629 KD Annotated Clean CCC1(CC)C(=O)N([C@H]2OC(=O)N(C(=O)[n+]3ccc(OC)cc3)C2=O)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000028461631 KD Annotated Clean CCC1(CC)C(=O)N([C@H]2OC(=O)N(C(=O)[n+]3ccc(OC)cc3)C2=O)[C@H]1S(=O)(=O)c1ccccc1 ZINC000028461634 KD Annotated Clean C[C@@H](OP(=O)(O)O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CC=C[C@H]1C(N)=O ZINC000028464067 KD Annotated Anodyne C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)N1CC=C[C@H]1C(N)=O ZINC000028466508 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000028467293 KD 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@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000028467634 KD 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](N)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000028467638 KD 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](N)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000028467642 KD 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](N)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000028467646 KD Annotated Clean CCOC(=O)[C@@H](OC(=O)NC(=O)[n+]1ccccc1C(=O)OC)N1C(=O)C(CC)(CC)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000028468616 KD Annotated Clean CCOC(=O)[C@H](OC(=O)NC(=O)[n+]1ccccc1C(=O)OC)N1C(=O)C(CC)(CC)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000028468620 KD Annotated Clean CCOC(=O)[C@@H](OC(=O)NC(=O)[n+]1ccccc1C(=O)OC)N1C(=O)C(CC)(CC)[C@H]1S(=O)(=O)c1ccccc1 ZINC000028468625 KD Annotated Clean CCOC(=O)[C@H](OC(=O)NC(=O)[n+]1ccccc1C(=O)OC)N1C(=O)C(CC)(CC)[C@H]1S(=O)(=O)c1ccccc1 ZINC000028468629 KD Annotated Clean CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(-c2nccs2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C ZINC000028469049 KD Annotated Anodyne CC[C@@H](C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2C(=O)NCCN2CCOCC2)c1 ZINC000028470595 KD 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@H](O[C@@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1 ZINC000028473033 KD 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](N)[C@H](O[C@@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1 ZINC000028473036 KD 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](N)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1 ZINC000028473039 KD 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](N)[C@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](C)O1 ZINC000028473041 KD 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](N)[C@@H](O[C@@H]2C[C@@](C)(O)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000028473044 KD 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](N)[C@@H](O[C@@H]2C[C@@](C)(O)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000028473047 KD 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](N)[C@@H](O[C@@H]2C[C@@](C)(O)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000028473050 KD 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](N)[C@@H](O[C@@H]2C[C@@](C)(O)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000028473054 KD Annotated Clean CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(-c2ccccn2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C ZINC000028473753 KD Annotated Anodyne COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccc(NC=O)cc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1O ZINC000028474116 KD Annotated Anodyne COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccc(N(C)C)cc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1O ZINC000028474300 KD Annotated Anodyne CS(=O)(=O)c1ccc(/C(COC(=O)[C@@H](N)CCCN=C(N)N)=C(/C(=O)O)c2ccc(F)c(F)c2)cc1 ZINC000028475191 KD Annotated Mild CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N+](C)(C)C ZINC000028476141 KD Annotated Bother COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccc([N+](=O)[O-])cc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1O ZINC000028476366 KD Annotated Bother COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccc(N)cc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1O ZINC000028477798 KD Annotated Clean O=C(CNC(=O)CNC(=O)c1cccc(I)c1)NCCc1cc2ccccc2[nH]1 ZINC000028523622 KD Annotated Anodyne COc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@H](O)C(=O)O ZINC000028525673 KD Annotated Bother COc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](O)C(=O)O ZINC000028525674 KD Annotated Bother C[C@H](NC(=O)C(=O)Nc1ccc2c(c1)CCC2)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F ZINC000028527914 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O[C@H](c2ccc(O)c(O)c2)CC3=O)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O ZINC000028542279 KD Annotated Clean CCC[C@H](NC(=O)[C@@H]1C[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1 ZINC000028566507 KD Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1 ZINC000028566512 KD 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](CO)c1ccccc1 ZINC000028566603 KD 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](CO)c1ccccc1 ZINC000028566606 KD 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](n2cc(CCO)nn2)[C@H](O)[C@H](C)O1 ZINC000028566728 KD 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](n2cc(CCCO)nn2)[C@H](O)[C@H](C)O1 ZINC000028566730 KD 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](n2cc(CCCCO)nn2)[C@H](O)[C@H](C)O1 ZINC000028566732 KD Annotated Clean 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)O ZINC000028567643 KD 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)O ZINC000028567644 KD 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](n2cc(CO)nn2)[C@H](O)[C@H](C)O1 ZINC000028567694 KD Annotated Clean NC(=O)CC[C@@H](C(=O)O)N1CSC(=S)N(CCCCCCN2CN([C@H](CCC(N)=O)C(=O)O)CSC2=S)C1 ZINC000028569548 KD Annotated Anodyne NC(=O)CC[C@@H](C(=O)O)N1CSC(=S)N(CCCCCCN2CN([C@@H](CCC(N)=O)C(=O)O)CSC2=S)C1 ZINC000028569549 KD Annotated Anodyne O=C(O)C[C@@H](C(=O)O)N1CSC(=S)N(CCCCCCN2CN([C@H](CC(=O)O)C(=O)O)CSC2=S)C1 ZINC000028570828 KD Annotated Anodyne O=C(O)C[C@@H](C(=O)O)N1CSC(=S)N(CCCCCCN2CN([C@@H](CC(=O)O)C(=O)O)CSC2=S)C1 ZINC000028570829 KD Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc(Cl)c(Cl)c4)c(O)c3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000028604394 KD Annotated Anodyne CCCCCC[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]1C ZINC000028638254 KD Annotated Anodyne in-vitro C[C@H]1C(c2cn3cnc(C(=O)c4ccc[n+](CC(=O)C(F)(F)F)c4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000028640096 KD Annotated Mild C[C@H]1C(c2cn3cnc(C(=O)c4ccc[n+](CCN(C)C)c4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000028640373 KD Annotated Anodyne O=c1c2ccc3c4ccc5c(=O)n(CCNCCO)c(=O)c6ccc(c7ccc(c(=O)n1CCNCCO)c2c37)c4c56 ZINC000028640640 KD Annotated Bother CCOC(=O)C[n+]1cccc(C(=O)c2ncn3cc(C4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc23)c1 ZINC000028642654 KD Annotated Mild CC(=O)O[C@H]1O[C@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@H]1O ZINC000028652346 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1O[C@H]([C@@]2(O)c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@H]1O ZINC000028652352 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1O[C@H]([C@]2(O)c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@H]1O ZINC000028652356 KD Annotated Anodyne in-vitro biogenic C=C(C)C[C@H](OC)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1 ZINC000028652848 KD Annotated Mild C=C(C)C[C@H](OC)[C@H](O)C(=O)N[C@@H](OC)[C@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1 ZINC000028652852 KD Annotated Mild NCCN(CCN)c1nc(Nc2ccc(NC(=O)c3ccc4ccccc4c3O)cc2)nc(N(CCN)CCN)n1 ZINC000028703865 KD Annotated Anodyne CN[C@H]1C[C@@H](NC)CN(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3C[C@@H](NC)C[C@@H](NC)C3)n2)C1 ZINC000028703869 KD Annotated Anodyne NC[C@@H]1C[C@H](N)CN1c1nc(Nc2ccc(NC(=O)c3ccc4ccccc4c3O)cc2)nc(N2C[C@H](N)C[C@@H]2CN)n1 ZINC000028703873 KD Annotated Anodyne N[C@H]1C[C@@H](O)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@@H](O)C[C@@H](N)C3)n2)C1 ZINC000028703876 KD Annotated Anodyne NCCN(CCN)c1nc(Nc2ccc(NC(=O)c3ccc4ccccc4c3O)cc2)nc(N2C[C@@H](N)C[C@@H](N)C2)n1 ZINC000028703888 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N(CCN)CCN)nc(N4C[C@@H](N)C[C@@H](N)C4)n3)cc2O)cc1 ZINC000028703893 KD Annotated Anodyne CN[C@H]1C[C@@H](NC)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000028703895 KD Annotated Anodyne NC[C@@H]1C[C@H](CN)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000028703897 KD Annotated Anodyne NC[C@@H]1C[C@H](CN)CN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000028703899 KD Annotated Anodyne NC[C@@H]1C[C@H](N)CN1c1nc(Nc2ccc(NC(=O)c3ccc4ccccc4c3O)cc2)nc(N2C[C@@H](N)C[C@@H](N)C2)n1 ZINC000028703905 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@@H](N)C[C@@H](N)C4)nc(N4C[C@@H](N)C[C@H]4CN)n3)cc2O)cc1 ZINC000028703910 KD Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@@H](N)C[C@H]3CO)n2)C1 ZINC000028703913 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@@H](N)C[C@@H](N)C4)nc(N4C[C@@H](N)C[C@H]4CO)n3)cc2O)cc1 ZINC000028703921 KD Annotated Anodyne NC[C@H]1[C@@H](O)CCN1c1nc(Nc2ccc(NC(=O)c3ccc4ccccc4c3O)cc2)nc(N2C[C@@H](N)C[C@@H](N)C2)n1 ZINC000028703925 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@@H](N)C[C@@H](N)C4)nc(N4CC[C@H](O)[C@@H]4CN)n3)cc2O)cc1 ZINC000028703930 KD Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@@H](N)C[C@@H](O)C3)n2)C1 ZINC000028703932 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@@H](N)C[C@@H](N)C4)nc(N4C[C@@H](N)C[C@@H](O)C4)n3)cc2O)cc1 ZINC000028703936 KD Annotated Anodyne NC[C@@H]1CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)CC[C@@H]1O ZINC000028703951 KD Annotated Anodyne NC[C@@H]1CN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)CC[C@@H]1O ZINC000028703954 KD Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@H](O)[C@H](O)C3)n2)C1 ZINC000028703958 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@@H](N)C[C@@H](N)C4)nc(N4C[C@H](O)[C@H](O)C4)n3)cc2O)cc1 ZINC000028703962 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@@H](N)C[C@@H](N)C4)nc(N4C[C@H](N)[C@H](N)C4)n3)cc2O)cc1 ZINC000028703967 KD Annotated Anodyne NC1CN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000028703970 KD Annotated Anodyne NC(=O)C1CCN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)CC1 ZINC000028703975 KD Annotated Anodyne CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1 ZINC000028712149 KD Annotated Reactive O=C(O)CCNc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(=O)c2ccccc2)cs1 ZINC000028712162 KD Annotated Reactive Nn1c(S)nnc1CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1 ZINC000028712167 KD Annotated Reactive CC(=O)Nc1nc(Cc2nnc(SCc3nnc(S)n3N)n2NC(=O)c2ccccc2)cs1 ZINC000028712168 KD Annotated Anodyne Nn1c(S)nnc1CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1 ZINC000028712170 KD Annotated Anodyne COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)cc1 ZINC000028712345 KD Annotated Anodyne O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c(F)c1 ZINC000028712349 KD Annotated Bother O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c(F)c1 ZINC000028712350 KD Annotated Bother O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(F)c1 ZINC000028712351 KD Annotated Bother N#Cc1ccc(S(=O)(=O)N2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)cc1 ZINC000028712352 KD Annotated Mild CC1(C)C[C@@](C)(O)N(CCCN2CCN(CCCN3C(=S)NC(C)(C)C[C@@]3(C)O)CC2)C(=S)N1 ZINC000028713926 KD Annotated Anodyne CC1(C)C[C@](C)(O)N(CCCN2CCN(CCCN3C(=S)NC(C)(C)C[C@@]3(C)O)CC2)C(=S)N1 ZINC000028713927 KD Annotated Anodyne CC1(C)C[C@](C)(O)N(CCCN2CCN(CCCN3C(=S)NC(C)(C)C[C@]3(C)O)CC2)C(=S)N1 ZINC000028713928 KD Annotated Anodyne O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NC[C@@H](F)CN2)c1)c1cc(Cl)cc(Cl)c1O ZINC000028714191 KD Annotated Clean CCOC(=O)CS(=O)(=O)N(C/C=C/c1cccc(/C(N)=N\O)c1)C1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1 ZINC000028714227 KD Annotated Mild O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NC[C@@H](F)CN2)c1)c1cc(Cl)cc(Br)c1O ZINC000028714236 KD Annotated Clean O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(N=C2NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O ZINC000028714239 KD Annotated Mild Nc1cc(NC2=NC[C@H](O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Br)cc(Br)c2O)c1 ZINC000028714286 KD Annotated Clean O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@H](O)CN2)c1)c1cc(Cl)cc(I)c1O ZINC000028714289 KD Annotated Clean Nc1cc(NC2=NC[C@@H](O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(I)c2O)c1 ZINC000028714299 KD Annotated Clean Cc1cc(C)c(O)c([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(N)cc(NC3=NC[C@@H](F)CN3)c2)c1 ZINC000028714310 KD Annotated Clean CC(=O)N1Cc2c(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)c1ccccc1C3=O ZINC000028754734 KD Annotated Clean CC(=O)N1Cc2c(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)c1ccccc1C3=O ZINC000028754737 KD Annotated Clean CC(=O)N1Cc2c(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)c1ccccc1C3=O ZINC000028755275 KD Annotated Clean CC(=O)N1Cc2c(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)c1ccccc1C3=O ZINC000028755277 KD Annotated Clean NCCCNCCCCNCCCNc1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13 ZINC000028756807 KD Annotated Clean COCO[C@@H]1C(=O)O[C@H]2O[C@@]34C[C@@H](Br)[C@H](OCOC)[C@]35[C@@H](C[C@@H](C(C)(C)C)[C@]125)OC4=O ZINC000028757139 KD Annotated Reactive C[C@@H]1O[C@@H](O[C@@H]2[C@@H](OCCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761003 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2[C@@H](OCCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761005 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@@H](OCCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761007 KD Annotated Anodyne C[C@H]1O[C@H](O[C@@H]2[C@@H](OCCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761009 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](OCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761451 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2[C@@H](OCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761453 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@@H](OCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761455 KD Annotated Anodyne C[C@H]1O[C@H](O[C@@H]2[C@@H](OCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000028761457 KD Annotated Anodyne C1CN(P2(N3CCOCC3)=N[P@](N3CCOCC3)(N3CC3)=N[P@](N3CCOCC3)(N3CC3)=N2)CCO1 ZINC000028762463 KD Annotated Anodyne C1CN(P2(N3CCOCC3)=NP(N3CCOCC3)(N3CCOCC3)=NP(N3CC3)(N3CC3)=N2)CCO1 ZINC000028764595 KD Annotated Anodyne CC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2C1(C)C)C(=O)c1ccccc1C3=O ZINC000028764688 KD Annotated Clean CC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)c2c(O)c3c(c(O)c2C1(C)C)C(=O)c1ccccc1C3=O ZINC000028764690 KD Annotated Clean CC(=O)[C@@]1(O)C[C@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2C1(C)C)C(=O)c1ccccc1C3=O ZINC000028764692 KD Annotated Clean CC(=O)[C@@]1(O)C[C@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)c2c(O)c3c(c(O)c2C1(C)C)C(=O)c1ccccc1C3=O ZINC000028764693 KD Annotated Clean C1CN(P2(N3CCOCC3)=N[P@](N3CCOCC3)(N3CC3)=N[P@@](N3CCOCC3)(N3CC3)=N2)CCO1 ZINC000028764705 KD Annotated Anodyne C1CN(P2(N3CCOCC3)=NP(N3CCOCC3)(N3CCOCC3)=NP(N3CCOCC3)(N3CC3)=N2)CCO1 ZINC000028764901 KD Annotated Anodyne Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@@]31O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(S)nc(N)nc43)[C@@H]2O1 ZINC000028764916 KD Annotated Mild Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@@]31O[C@H]2[C@@H](CO)O[C@@H](n3cnc4c(S)nc(N)nc43)[C@@H]2O1 ZINC000028764918 KD Annotated Mild Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@@]31O[C@@H]2[C@H](CO)O[C@@H](n3cnc4c(S)nc(N)nc43)[C@@H]2O1 ZINC000028764920 KD Annotated Mild Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@@]31O[C@H]2[C@H](CO)O[C@@H](n3cnc4c(S)nc(N)nc43)[C@@H]2O1 ZINC000028764922 KD Annotated Mild Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@@H]2[C@@H](CO)O[C@@H](n3ccc(N)nc3=O)[C@@H]2O1 ZINC000028766085 KD Annotated Mild Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@H]2[C@@H](CO)O[C@@H](n3ccc(N)nc3=O)[C@@H]2O1 ZINC000028766087 KD Annotated Mild Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@@H]2[C@H](CO)O[C@@H](n3ccc(N)nc3=O)[C@@H]2O1 ZINC000028766088 KD Annotated Mild Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@H]2[C@H](CO)O[C@@H](n3ccc(N)nc3=O)[C@@H]2O1 ZINC000028766090 KD Annotated Mild Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@@H]2[C@@H](COP(=O)(O)O)O[C@@H](n3ccc(N)nc3=O)[C@@H]2O1 ZINC000028766124 KD Annotated Mild Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@H]2[C@@H](COP(=O)(O)O)O[C@@H](n3ccc(N)nc3=O)[C@@H]2O1 ZINC000028766126 KD Annotated Mild Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@@H]2[C@H](COP(=O)(O)O)O[C@@H](n3ccc(N)nc3=O)[C@@H]2O1 ZINC000028766127 KD Annotated Mild Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@H]2[C@H](COP(=O)(O)O)O[C@@H](n3ccc(N)nc3=O)[C@@H]2O1 ZINC000028766129 KD Annotated Mild C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](O)[C@@H]1NC(=O)C(F)(F)F ZINC000028768528 KD Annotated Clean C[C@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](O)[C@@H]1NC(=O)C(F)(F)F ZINC000028768530 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](O)[C@@H]1N=[N+]=[N-] ZINC000028769073 KD Annotated Clean C[C@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](O)[C@@H]1N=[N+]=[N-] ZINC000028769075 KD Annotated Clean C[C@@H](O)C[C@@H]1C[C@@H](CCCCCCCC#CC(O)(O)COCCOCC(O)(O)N2CCCCC2)OC1=O ZINC000028769093 KD Annotated Mild C[C@H](O)C[C@@H]1C[C@@H](CCCCCCCC#CC(O)(O)COCCOCC(O)(O)N2CCCCC2)OC1=O ZINC000028769095 KD Annotated Mild C[C@@H](O)C[C@H]1C[C@@H](CCCCCCCC#CC(O)(O)COCCOCC(O)(O)N2CCCCC2)OC1=O ZINC000028769097 KD Annotated Mild C[C@H](O)C[C@H]1C[C@@H](CCCCCCCC#CC(O)(O)COCCOCC(O)(O)N2CCCCC2)OC1=O ZINC000028769100 KD Annotated Mild NCCSCc1nc(SCCN)sc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cccc(N)n3)[C@H]2SC1 ZINC000028771934 KD Annotated Mild COC(=O)NCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814975 KD Annotated Mild COC(=O)NCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814976 KD Annotated Mild Cc1cc(=O)n(CCCCN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)c(=O)n1C ZINC000028815183 KD Annotated Mild Cc1cc(=O)n(CCCCN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)c(=O)n1C ZINC000028815185 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CCCCCC(N)=O)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815204 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CCCCCC(N)=O)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815206 KD Annotated Mild COC(=O)NCCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815232 KD Annotated Mild COC(=O)NCCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815234 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CC2CCNCC2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815240 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CC2CCNCC2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815242 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CCN2CCCC2=O)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815302 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CCN2CCCC2=O)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815304 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CCN2C(=O)c3ccccc3C2=O)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815407 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CCN2C(=O)c3ccccc3C2=O)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815409 KD Annotated Mild COC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000028815560 KD Annotated Bother NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1 ZINC000028815566 KD Annotated Reactive NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccc(Cl)cc1 ZINC000028815578 KD Annotated Reactive Cn1cncc1CN1C[C@@H](N(CC2CCN(S(C)(=O)=O)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815606 KD Annotated Mild Cn1cncc1CN1C[C@H](N(CC2CCN(S(C)(=O)=O)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815608 KD Annotated Mild CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1 ZINC000028815641 KD Annotated Reactive CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1ccc(Cl)cc1 ZINC000028815648 KD Annotated Reactive CC(=O)NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccc(Cl)cc1 ZINC000028815652 KD Annotated Reactive CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(=O)c2ccc(Cl)cc2)cs1 ZINC000028815692 KD Annotated Reactive O=C(O)CCNc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(=O)c2ccc(Cl)cc2)cs1 ZINC000028815706 KD Annotated Reactive CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000028815716 KD Annotated Reactive COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(C)(=O)=O)CC1 ZINC000028815732 KD Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(C)(=O)=O)CC1 ZINC000028815733 KD Annotated Mild O=C(CCl)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000028815752 KD Annotated Reactive CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(=O)c2cccc([N+](=O)[O-])c2)cs1 ZINC000028815760 KD Annotated Reactive COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)N(C)C)CC1 ZINC000028815761 KD Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)N(C)C)CC1 ZINC000028815762 KD Annotated Mild COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)CS(C)(=O)=O)CC1 ZINC000028815796 KD Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)CS(C)(=O)=O)CC1 ZINC000028815798 KD Annotated Mild Nn1c(S)nnc1CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000028815828 KD Annotated Reactive CC(=O)Nc1nc(Cc2nnc(SCc3nnc(S)n3N)n2NC(=O)c2cccc([N+](=O)[O-])c2)cs1 ZINC000028815834 KD Annotated Bother Nn1c(S)nnc1CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000028815846 KD Annotated Bother Cn1cncc1CN1C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2c[nH]cn2)Cc2cc(C#N)ccc21 ZINC000028815882 KD Annotated Mild Cn1cncc1CN1C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2c[nH]cn2)Cc2cc(C#N)ccc21 ZINC000028815884 KD Annotated Mild COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(S(=O)(=O)c3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815988 KD Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(S(=O)(=O)c3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815990 KD Annotated Mild CC(C)NC(=O)c1ccc2c(c1)C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c1cn(C)cn1)CN2Cc1cncn1C ZINC000028816107 KD Annotated Anodyne CC(C)NC(=O)c1ccc2c(c1)C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c1cn(C)cn1)CN2Cc1cncn1C ZINC000028816109 KD Annotated Anodyne Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@H]2Cc3cc(C(=O)O)ccc3N(Cc3cncn3C)C2)c1 ZINC000028816119 KD Annotated Anodyne Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@@H]2Cc3cc(C(=O)O)ccc3N(Cc3cncn3C)C2)c1 ZINC000028816120 KD Annotated Anodyne CNC(=O)c1ccc2c(c1)C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c1cn(C)cn1)CN2Cc1cncn1C ZINC000028816122 KD Annotated Anodyne CNC(=O)c1ccc2c(c1)C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c1cn(C)cn1)CN2Cc1cncn1C ZINC000028816124 KD Annotated Anodyne CC(=O)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(C)=O)n4)n3NC(C)=O)n2NC(C)=O)cs1 ZINC000028816922 KD Annotated Anodyne CC(=O)Nn1c(Cc2csc(NC(=O)CCl)n2)nnc1SCC(=O)N/N=C/c1ccccc1 ZINC000028816992 KD Annotated Reactive CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC(=O)N/N=C/c1ccccc1 ZINC000028816998 KD Annotated Reactive CN(NS(C)(=O)=O)c1ncnc2c1ncn2[C@@H]1O[C@@H]2O[P@@](=O)(OCCSC(=O)C(C)(C)C)O[C@H]2[C@@]1(C)O ZINC000028821139 KD Annotated Anodyne CN(NS(C)(=O)=O)c1ncnc2c1ncn2[C@@H]1O[C@@H]2O[P@](=O)(OCCSC(=O)C(C)(C)C)O[C@H]2[C@@]1(C)O ZINC000028821140 KD Annotated Anodyne CCCOCC(C)(C)C(=O)SCCO[P@]1(=O)O[C@@H]2[C@H](O[C@@H](n3cnc4c(N(C)NS(C)(=O)=O)ncnc43)[C@]2(C)O)O1 ZINC000028821141 KD Annotated Anodyne CCCOCC(C)(C)C(=O)SCCO[P@@]1(=O)O[C@@H]2[C@H](O[C@@H](n3cnc4c(N(C)NS(C)(=O)=O)ncnc43)[C@]2(C)O)O1 ZINC000028821143 KD Annotated Anodyne NCc1cc2oc1CNC(=O)c1ccc(o1)CNC(=O)c1cc(CN)c(o1)CNC(=O)c1ccc(o1)CNC2=O ZINC000028824982 KD Annotated Anodyne COCC(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1 ZINC000028826226 KD Annotated Anodyne CS(=O)(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1 ZINC000028826230 KD Annotated Anodyne COCc1cn(-c2ncc(F)c3c(S(=O)(=O)N4CCN(C(=O)c5ccccc5)C[C@@H]4C)c[nH]c23)nn1 ZINC000028827021 KD Annotated Anodyne COCc1cn(-c2ncc(F)c3c(S(=O)(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)nn1 ZINC000028827022 KD Annotated Anodyne C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cc(CN(C)C)nn3)nccc12 ZINC000028827030 KD Annotated Anodyne C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cc(CN(C)C)nn3)nccc12 ZINC000028827031 KD Annotated Anodyne C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O ZINC000028863553 KD Annotated Reactive COc1ccc(NC(=O)CN2C(=O)/C(=C3\SCN(CCS(=O)(=O)O)C3=O)c3ccccc32)cc1 ZINC000028863701 KD Annotated Anodyne O=C(CN1C(=O)[C@@H]([C@H]2SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21)Nc1ccccc1 ZINC000028863726 KD Annotated Clean O=C(CN1C(=O)[C@@H]([C@@H]2SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21)Nc1ccccc1 ZINC000028863728 KD Annotated Clean O=C(O)c1cn(C2CC2)c2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000028867546 KD Annotated Bother O=C(O)c1cn(C2CC2)c2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000028867549 KD Annotated Bother CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC[C@@H](OC(=O)NCC[N+](C)(C)CC(N)=O)C4)nc3c2)n1 ZINC000028874161 KD Annotated Mild NCCNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)CCN1C(=O)CCS(=O)(=O)c2ccccc21 ZINC000028876753 KD Annotated Anodyne CC(=O)O[C@@H]1C2=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@@H]3[C@](O)(CO)[C@@H](O)CC[C@@]3(C)[C@H]1OC(C)=O)C2(C)C ZINC000028880775 KD 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](O)[C@H]12)C3(C)C ZINC000028880780 KD Annotated Mild C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)NS(C)(=O)=O)cc1 ZINC000028898313 KD Annotated Anodyne Cn1cnc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965377 KD Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965382 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965399 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965404 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@@H]2Cc3cc(Br)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965409 KD Annotated Anodyne Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@H]2Cc3cc(Br)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965413 KD Annotated Anodyne Cn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965457 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965463 KD Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccccn2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965524 KD Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccccn2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 ZINC000028965529 KD Annotated Mild Cc1c(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)ncn1C ZINC000028965543 KD Annotated Mild Cc1c(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)ncn1C ZINC000028965547 KD Annotated Mild O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3F)CC2)(C(=O)NO)CC1 ZINC000029039848 KD Annotated Bother CS(=O)(=O)N1CCN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(=O)NO)CC1 ZINC000029039860 KD Annotated Bother Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@@H]3CCNC3)CC2)CC1 ZINC000029040095 KD Annotated Bother Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCNC3)CC2)CC1 ZINC000029040098 KD Annotated Bother Cc1ccnc(CNC(=O)Cc2c(C)ccn(NS(=O)(=O)c3ccccc3S(C)(=O)=O)c2=O)c1F ZINC000029040418 KD Annotated Anodyne Cc1cc2c(c(C)c1CCO)C(=O)[C@H](C)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O ZINC000029042242 KD Annotated Anodyne Cc1cc2c(c(C)c1CCO)C(=O)[C@@H](C)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O ZINC000029042245 KD Annotated Anodyne CS(=O)(=O)c1ccccc1C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCONC(=N)N)c1F ZINC000029043552 KD Annotated Mild N[C@H]1C[C@@H](N)CN(c2nc3nc(Nc4ccc(NC(=O)c5ccc6ccccc6c5O)cc4)nc(N4C[C@@H](N)C[C@@H](N)C4)c3[nH]2)C1 ZINC000029048801 KD Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000029049089 KD Annotated Anodyne CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCc1cccc(O)c1 ZINC000029049171 KD Annotated Anodyne CCCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCNC(=O)N3C(=O)[C@@H]4CC#C/C=C\C#C[C@@H](OC(C)=O)[C@H]43)n(C)c2)n(C)c1 ZINC000029063958 KD Annotated Mild C/C=C1/NC(=O)[C@@H]2CSSCC/C=C\[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O ZINC000029069590 KD Annotated Reactive Cc1ncn(CC(=O)N[C@@H]2CCCNC2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000029125542 KD Annotated Anodyne Cc1ncn(CC(=O)N[C@H]2CCCNC2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000029125543 KD Annotated Anodyne CCOC(=O)C1=C(C)N(CCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)O)C(=O)N[C@@H]1c1ccc(Br)cc1 ZINC000029127953 KD Annotated Anodyne CCOC(=O)C1=C(C)N(CCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)O)C(=O)N[C@H]1c1ccc(Br)cc1 ZINC000029127954 KD Annotated Anodyne COC(=O)c1nnn(CCCCCOc2cc3c(cc2OC)C(=O)N2C[C@@H](n4nnc(C(=O)OC)c4C(=O)OC)C[C@H]2C=N3)c1C(=O)OC ZINC000029128845 KD Annotated Anodyne COC(=O)c1nnn(CCCCOc2cc3c(cc2OC)C(=O)N2C[C@@H](n4nnc(C(=O)OC)c4C(=O)OC)C[C@H]2C=N3)c1C(=O)OC ZINC000029128896 KD Annotated Anodyne COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)cnc3N(Cc3cncn3C)C2=O)S(=O)(=O)c2ccccn2)CC1 ZINC000029129042 KD Annotated Mild COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)cnc3N(Cc3cncn3C)C2=O)S(=O)(=O)c2ccccn2)CC1 ZINC000029129043 KD Annotated Mild COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)cnc3N(Cc3cncn3C)C2=O)S(=O)(=O)c2cn(C)cn2)CC1 ZINC000029129076 KD Annotated Mild COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)cnc3N(Cc3cncn3C)C2=O)S(=O)(=O)c2cn(C)cn2)CC1 ZINC000029129077 KD Annotated Mild Cn1cncc1CN1C(=O)[C@@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)cnc21 ZINC000029129078 KD Annotated Mild Cn1cncc1CN1C(=O)[C@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)cnc21 ZINC000029129079 KD Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)[C@@H]2Cc3cc(C#N)cnc3N(Cc3cncn3C)C2=O)c1 ZINC000029129081 KD Annotated Mild Cn1cnc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)[C@H]2Cc3cc(C#N)cnc3N(Cc3cncn3C)C2=O)c1 ZINC000029129082 KD Annotated Mild CSCC[C@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](N)CCSC)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000029130361 KD Annotated Clean CSCC[C@@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@H](N)CCSC)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000029131453 KD Annotated Clean CC(C)(C)OC[C@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](N)COC(C)(C)C)c2c1C(=O)c1ccccc1C2=O ZINC000029131544 KD Annotated Clean COC[C@H]1OC(=O)/C(=C/N2CCN(C)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 ZINC000029133904 KD Annotated Mild COC[C@H]1OC(=O)/C(=C/N2CCN(C3CCN(C)CC3)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 ZINC000029133965 KD Annotated Mild COC[C@H]1OC(=O)/C(=C/N2CCC(=O)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 ZINC000029134465 KD Annotated Mild COC[C@H]1OC(=O)/C(=C/N2CCOCC2)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 ZINC000029134467 KD Annotated Mild COC[C@H]1OC(=O)/C(=C/N2CCN(CCCN(C)C)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 ZINC000029134659 KD Annotated Mild COC[C@H]1OC(=O)/C(=C/N2CCN(CCN3CCOCC3)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 ZINC000029134661 KD Annotated Mild Cc1cnc(C(=O)Nc2ccc(C(=O)NCCC(=O)N3CCC[C@]34C[C@H]3SCC[C@H](C(N)=O)N3C4=O)cc2)cn1 ZINC000029134819 KD Annotated Anodyne N=C(N)NCCCCNC(=O)c1ccc2cc(NC(=O)CN3C(=O)[C@@H]4C[C@@H](O)CN4C(=O)c4ccccc43)ccc2c1 ZINC000029134883 KD Annotated Anodyne NCCSCc1nc(Cl)sc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cccc(N)n3)[C@H]2SC1 ZINC000029203722 KD Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nnnn4-c4ccccc4)C3)[C@H](C)[C@H]12 ZINC000029211617 KD Annotated Anodyne C[C@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CNCCCN=C(N)N)C(c1ccccc1)c1ccccc1 ZINC000029213919 KD Annotated Mild N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(NC(=O)/C(F)=C/c2ccccc2)n[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029217162 KD Annotated Anodyne COC(=O)[C@@H](CSc1ccc(Br)cc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000029225225 KD Annotated Anodyne COC(=O)[C@H](CSc1ccc(Br)cc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000029225231 KD Annotated Anodyne COC(=O)[C@@H](CSc1ccc(Br)cc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000029225236 KD Annotated Anodyne COC(=O)[C@H](CSc1ccc(Br)cc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000029225243 KD Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Cl)cc3)C(=O)O)c(=O)n21 ZINC000029225388 KD Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Cl)cc3)C(=O)O)c(=O)n21 ZINC000029225395 KD Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Cl)cc3)C(=O)O)c(=O)n21 ZINC000029225401 KD Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Cl)cc3)C(=O)O)c(=O)n21 ZINC000029225408 KD Annotated Anodyne COC(=O)[C@@H](CSc1ccc(Cl)cc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000029225676 KD Annotated Anodyne COC(=O)[C@H](CSc1ccc(Cl)cc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000029225681 KD Annotated Anodyne COC(=O)[C@@H](CSc1ccc(Cl)cc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000029225687 KD Annotated Anodyne COC(=O)[C@H](CSc1ccc(Cl)cc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000029225692 KD Annotated Anodyne COC(=O)[C@@H](CSc1ccc(OC)cc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000029226474 KD Annotated Anodyne COC(=O)[C@H](CSc1ccc(OC)cc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000029226480 KD Annotated Anodyne COC(=O)[C@@H](CSc1ccc(OC)cc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000029226486 KD Annotated Anodyne COC(=O)[C@H](CSc1ccc(OC)cc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)nc1C)C=CC2 ZINC000029226491 KD Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Cl)cc3)C(=O)N3CCOCC3)c(=O)n21 ZINC000029228831 KD Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Cl)cc3)C(=O)N3CCOCC3)c(=O)n21 ZINC000029228837 KD Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Cl)cc3)C(=O)N3CCOCC3)c(=O)n21 ZINC000029228843 KD Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Cl)cc3)C(=O)N3CCOCC3)c(=O)n21 ZINC000029228849 KD Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Br)cc3)C(=O)N3CCOCC3)c(=O)n21 ZINC000029228854 KD Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(Br)cc3)C(=O)N3CCOCC3)c(=O)n21 ZINC000029228862 KD Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Br)cc3)C(=O)N3CCOCC3)c(=O)n21 ZINC000029228868 KD Annotated Anodyne Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@H](CSc3ccc(Br)cc3)C(=O)N3CCOCC3)c(=O)n21 ZINC000029228875 KD Annotated Anodyne COC(=O)c1ccc(CN(CCc2c(N)nc(N)[nH]c2=O)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000029243443 KD Annotated Bother CCOC(=O)CSCC(=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 ZINC000029316970 KD Annotated Clean CCOC(=O)CSCC(=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 ZINC000029316975 KD Annotated Clean CCOC(=O)CSCC(=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 ZINC000029316980 KD Annotated Clean CCOC(=O)CSCC(=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 ZINC000029316985 KD Annotated Clean COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C(=O)N1 ZINC000029321837 KD Annotated Anodyne NCCCC[C@H](N)C(=O)NCC1CCC(CNCCCN2CCN(CCCNCC3CCC(CNC(=O)[C@H](N)CCCCN)CC3)CC2)CC1 ZINC000029337232 KD Annotated Anodyne NCCCC[C@H](N)C(=O)NCC1CCC(CNCCCN2CCN(CCCNCC3CCC(CNC(=O)[C@@H](N)CCCCN)CC3)CC2)CC1 ZINC000029337236 KD Annotated Anodyne NCCCC[C@@H](N)C(=O)NCC1CCC(CNCCCN2CCN(CCCNCC3CCC(CNC(=O)[C@H](N)CCCCN)CC3)CC2)CC1 ZINC000029337240 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)CC[C@H](O)C(CO)=C2[C@H](OC(C)=O)[C@@H]2CC(=O)[C@@H](C)[C@@]1(O)C2(C)C ZINC000029340156 KD Annotated Anodyne in-vitro biogenic CC(=O)N[C@H](Cc1ccc(P(=O)(O)O)c(P(=O)(O)O)c1)C(=O)N[C@H]1CCCCc2cc(OCC3CCCCC3)c(C(N)=O)cc21 ZINC000029340159 KD Annotated Anodyne O=C(O)c1cc(OCCNC(=O)c2cc(O)c(O)c(O)c2)cc(OCCNC(=O)c2cc(O)c(O)c(O)c2)c1 ZINC000029341228 KD Annotated Clean CCn1cc(C(=O)Nc2ccc3c(c2)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2ccc(O)cc2)CO3)c(=O)c2ccc(C)nc21 ZINC000029389558 KD Annotated Anodyne CCN1C[C@@H](CNc2ccc3c(c2)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc2ccc(O)cc2)CO3)C(=O)c2ccc(C)nc21 ZINC000029390303 KD Annotated Anodyne CCN1C[C@H](CNc2ccc3c(c2)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc2ccc(O)cc2)CO3)C(=O)c2ccc(C)nc21 ZINC000029390306 KD Annotated Anodyne CCn1cc(C(=O)Nc2ccc3c(c2)C(=O)NCCC(=O)N[C@H](CCN)C(=O)N[C@H](Cc2ccc(O)cc2)CO3)c(=O)c2ccc(C)nc21 ZINC000029393314 KD Annotated Anodyne CCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2ccn(C)n2)CSC1(C)C ZINC000029394086 KD Annotated Anodyne CCN1C[C@@H](C(=O)Nc2ccc3c(c2)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc2ccc(O)cc2)CO3)C(=O)c2ccc(C)nc21 ZINC000029395103 KD Annotated Anodyne CCN1C[C@H](C(=O)Nc2ccc3c(c2)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc2ccc(O)cc2)CO3)C(=O)c2ccc(C)nc21 ZINC000029395106 KD Annotated Anodyne CCn1cc(C(=O)Nc2ccc3c(c2)C(=O)NCCC(=O)N[C@H](CCN)C(=O)N[C@@H](Cc2ccc(O)cc2)CO3)c(=O)c2ccc(C)nc21 ZINC000029396205 KD Annotated Anodyne COCCOCCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2ccn(C)n2)CSC1(C)C ZINC000029396597 KD Annotated Anodyne CCn1cc(C(=O)Nc2ccc3c(c2)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc2ccc(O)cc2)CO3)c(=O)c2ccc(C)nc21 ZINC000029400682 KD Annotated Anodyne CCOc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3ccc(C(=O)O)cc3)=C(CSc3nnnn3C)CO[C@@H]21 ZINC000029411484 KD Annotated Anodyne C#CCONC(=O)O[C@@H]1[C@@H](OC)[C@H](CC)O[C@@H](Oc2ccc3c(O)c(/C(C)=N/OC)c(=O)oc3c2C)[C@@H]1O ZINC000029411501 KD 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(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000029414312 KD 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)=O)[C@@H](O)[C@@H](C)O1 ZINC000029414315 KD 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)=O)[C@@H](O)[C@@H](C)O1 ZINC000029414318 KD Annotated Clean CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000029414598 KD Annotated Clean CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000029414601 KD Annotated Clean CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000029414604 KD Annotated Clean CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000029414606 KD Annotated Clean Nc1nc(CCNC(=O)CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cs1 ZINC000029415287 KD Annotated Anodyne N/C(=N/Cc1c[nH]c2[nH]c(N)nc(=O)c12)c1cc(I)c(O)c(I)c1 ZINC000029417389 KD Annotated Mild COc1cccc(OC)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)c1ccc[n+](C)c1 ZINC000029474148 KD Annotated Anodyne COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)c1ccc[n+](C)c1 ZINC000029474153 KD Annotated Anodyne COc1cccc(OC)c1C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)c3ccc[n+](C)c3)C(C)(C)S[C@H]12 ZINC000029474159 KD Annotated Anodyne COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)c3ccc[n+](C)c3)C(C)(C)S[C@H]12 ZINC000029474163 KD Annotated Anodyne CN1C=C(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c2ccccc2C1 ZINC000029475786 KD Annotated Anodyne CN1C=C(C(=O)NCCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c2ccccc2C1 ZINC000029475791 KD Annotated Anodyne C[n+]1cc(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c2ccccc2c1 ZINC000029478633 KD Annotated Anodyne C[n+]1cc(C(=O)NCCOC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c2ccccc2c1 ZINC000029478638 KD Annotated Anodyne C[n+]1cc(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c2ccccc2c1 ZINC000029478644 KD Annotated Anodyne C[n+]1cc(C(=O)NCCOC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c2ccccc2c1 ZINC000029478648 KD Annotated Anodyne C[n+]1cc(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c2ccccc2c1 ZINC000029479243 KD Annotated Anodyne C[n+]1cc(C(=O)NCCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c2ccccc2c1 ZINC000029479245 KD Annotated Anodyne CS(=O)(=O)NCCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000029479775 KD Annotated Bother CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)O[C@@H](C)OC(C)=O)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029479804 KD Annotated Anodyne CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)O[C@H](C)OC(C)=O)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029479807 KD Annotated Anodyne CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)O[C@@H](C)OC(C)=O)[C@H](C)[C@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029479810 KD Annotated Anodyne CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)O[C@H](C)OC(C)=O)[C@H](C)[C@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029479813 KD Annotated Anodyne CCOC(=O)OCOC(=O)NC[C@@H]1OCC[C@@H]1SC1=C(C(=O)OCOC(=O)C(C)C)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029479871 KD Annotated Anodyne CCOC(=O)OCOC(=O)NC[C@H]1OCC[C@@H]1SC1=C(C(=O)OCOC(=O)C(C)C)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029479874 KD Annotated Anodyne CCOC(=O)OCOC(=O)NC[C@@H]1OCC[C@H]1SC1=C(C(=O)OCOC(=O)C(C)C)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029479878 KD Annotated Anodyne CCOC(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)OCOC(=O)C(C)C)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029479881 KD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCO[C@@H]3CNC(=O)OCOC(=O)C(C)(C)C)[C@H](C)[C@@H]12 ZINC000029480674 KD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCO[C@@H]3CNC(=O)OCOC(=O)C(C)(C)C)[C@H](C)[C@H]12 ZINC000029480677 KD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCO[C@@H]3CNC(=O)OCOC(=O)c3ccccc3)[C@H](C)[C@@H]12 ZINC000029481415 KD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCO[C@@H]3CNC(=O)OCOC(=O)c3ccccc3)[C@H](C)[C@H]12 ZINC000029481418 KD Annotated Anodyne CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)O[C@@H](C)OC(=O)C(C)C)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029481616 KD Annotated Anodyne CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)O[C@H](C)OC(=O)C(C)C)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029481619 KD Annotated Anodyne CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)O[C@@H](C)OC(=O)C(C)C)[C@H](C)[C@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029481621 KD Annotated Anodyne CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)O[C@H](C)OC(=O)C(C)C)[C@H](C)[C@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029481624 KD Annotated Anodyne CCCC(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)OCOC(=O)OCC)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029481848 KD Annotated Anodyne CCCC(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)OCOC(=O)OCC)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029481851 KD Annotated Anodyne CC(C)C(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029483058 KD Annotated Anodyne CC(C)C(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029483061 KD Annotated Anodyne CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OCOC(=O)C(C)C)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029483064 KD Annotated Anodyne CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OCOC(=O)C(C)C)[C@H](C)[C@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029483067 KD Annotated Anodyne CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OCOC(=O)C(C)(C)C)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029483075 KD Annotated Anodyne CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OCOC(=O)C(C)(C)C)[C@H](C)[C@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000029483078 KD Annotated Anodyne COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCNS(C)(=O)=O)C(=O)NO)S3(=O)=O)cc(OC)c1 ZINC000029483126 KD Annotated Bother COC(=O)CCC[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1(=O)=O ZINC000029485545 KD Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029548747 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029548755 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029548759 KD Annotated Clean O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)c1)NO ZINC000029549182 KD Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029555382 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029555386 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029555388 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029555392 KD 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)F)[C@@H](O)[C@@H](C)O1 ZINC000029557053 KD 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(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029557057 KD 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(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029557061 KD 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(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029557065 KD Annotated Clean O=c1nc(O)c(I)cn1[C@@H]1C[C@@H]2O[P@](=O)(N(CCCl)CCCl)NC[C@@H]2O1 ZINC000299804414 KD Annotated Reactive O=c1nc(O)c(I)cn1[C@@H]1C[C@@H]2O[P@](=O)(N(CCCl)CCCl)NC[C@H]2O1 ZINC000299804415 KD Annotated Reactive O=c1nc(O)c(I)cn1[C@@H]1C[C@@H]2O[P@@](=O)(N(CCCl)CCCl)NC[C@H]2O1 ZINC000299804416 KD Annotated Reactive C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@H](O)[C@H](O)[C@@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)OC(C)(C)C)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1O ZINC000299804445 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@H](O)[C@H](O)[C@@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)OC(C)(C)C)[C@H](O)[C@H](NC(=O)OC(C)(C)C)[C@H]1O ZINC000299804446 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@H](O)[C@H](O)[C@@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)OC(C)(C)C)[C@H](O)[C@H](NC(=O)OC(C)(C)C)[C@@H]1O ZINC000299804447 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@H](O)[C@H](O)[C@@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)OC(C)(C)C)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O ZINC000299804448 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@H](OCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299804478 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@H](OCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O ZINC000299804479 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@H](OCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000299804480 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2[C@H](OCCCCC(C(=O)O)C(=O)O)CCO[C@@H]2COCCCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O ZINC000299804481 KD Annotated Anodyne CCOC(=O)CSCC(=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 ZINC000299804518 KD Annotated Clean CCOC(=O)CSCC(=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 ZINC000299804519 KD Annotated Clean CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=C4\C=CC(=O)C(I)=C4)c(C)c(O)c3N1C[C@@H]1N[C@H]12 ZINC000299804622 KD Annotated Mild CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=C4\C=CC(=O)C(I)=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 ZINC000299804623 KD 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](O)[C@H](O)[C@H]1I ZINC000299805027 KD 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](O)[C@@H](O)[C@H]1I ZINC000299805028 KD 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](O)[C@@H](O)[C@@H]1I ZINC000299805029 KD Annotated Reactive COC(=O)[C@H](N)Cc1ccc(O[P@](=O)(N[C@H](C)C(=O)OC)OC[C@@H]2C=C[C@H](n3cc(C)c(O)nc3=O)O2)cc1 ZINC000299805675 KD Annotated Anodyne COC(=O)[C@H](N)Cc1ccc(O[P@](=O)(N[C@H](C)C(=O)OC)OC[C@H]2C=C[C@@H](n3cc(C)c(O)nc3=O)O2)cc1 ZINC000299805676 KD Annotated Anodyne COC(=O)[C@H](N)Cc1ccc(O[P@](=O)(N[C@H](C)C(=O)OC)OC[C@H]2C=C[C@H](n3cc(C)c(O)nc3=O)O2)cc1 ZINC000299805677 KD Annotated Anodyne COC(=O)c1ccc(O[P@](=O)(N[C@H](C)C(=O)OC)OC[C@@H]2C=C[C@H](Cn3cc(C)c(O)nc3=O)O2)cc1 ZINC000299805678 KD Annotated Anodyne COC(=O)c1ccc(O[P@](=O)(N[C@H](C)C(=O)OC)OC[C@H]2C=C[C@@H](Cn3cc(C)c(O)nc3=O)O2)cc1 ZINC000299805679 KD Annotated Anodyne CN(CCBr)[P@](=O)(NC[C@@H]1O[C@H]([C@H]2C=C(F)C(=O)NC2=O)C[C@H]1O)OCc1ccc([N+](=O)[O-])o1 ZINC000299805709 KD Annotated Reactive CN(CCBr)[P@](=O)(NC[C@@H]1O[C@H]([C@@H]2C=C(F)C(=O)NC2=O)C[C@H]1O)OCc1ccc([N+](=O)[O-])o1 ZINC000299805710 KD Annotated Reactive CN(CCBr)[P@](=O)(NC[C@@H]1O[C@H]([C@@H]2C=C(F)C(=O)NC2=O)C[C@@H]1O)OCc1ccc([N+](=O)[O-])o1 ZINC000299805711 KD Annotated Reactive CN(CCBr)[P@](=O)(NC[C@@H]1O[C@H]([C@H]2C=C(F)C(=O)NC2=O)C[C@@H]1O)OCc1ccc([N+](=O)[O-])o1 ZINC000299805712 KD Annotated Reactive COC(=O)c1ccc(O[P@](=O)(N[C@H](C)C(=O)OC)OC[C@@H]2C=C[C@H](n3cc(C)c(O)nc3=O)O2)cc1 ZINC000299805722 KD 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@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@@H](C)O1 ZINC000299805911 KD 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](N)[C@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000299805912 KD 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](N)[C@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@H](C)O1 ZINC000299805913 KD 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](N)[C@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](C)O1 ZINC000299805914 KD 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](N)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)O1 ZINC000299805952 KD 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](N)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@@H](C)O1 ZINC000299805953 KD 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](N)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000299805954 KD 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](N)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1 ZINC000299805955 KD Annotated Clean C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)C5=C[C@H](O)[C@]67C(=O)O[C@@](C)([C@@H]8CCC(C)(C)O8)[C@@]6(O)CC[C@@]7(C)[C@@H]5CC[C@@H]4C3(C)C)OC[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299806123 KD 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](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC ZINC000299806493 KD Annotated Mild CC(C)[C@H](N)C(=O)N[C@]1(Cc2ccccc2)CC[N@@+]2(CCC[C@H]2C(=O)NC(=O)[C@@H](NC(C)(C)C)C(C)C)[C@@H]1O ZINC000299806876 KD Annotated Mild CC(C)[C@H](N)C(=O)N[C@]1(Cc2ccccc2)CC[N@@+]2(CCC[C@H]2C(=O)NC(=O)[C@@H](NC(C)(C)C)C(C)C)[C@H]1O ZINC000299806877 KD Annotated Mild CC(C)[C@H](N)C(=O)N[C@]1(Cc2ccccc2)CC[N@+]2(CCC[C@H]2C(=O)NC(=O)[C@@H](NC(C)(C)C)C(C)C)[C@@H]1O ZINC000299806878 KD Annotated Mild CC(C)[C@H](N)C(=O)N[C@]1(Cc2ccccc2)CC[N@+]2(CCC[C@H]2C(=O)NC(=O)[C@@H](NC(C)(C)C)C(C)C)[C@H]1O ZINC000299806879 KD Annotated Mild CC(C)[C@@H](O)/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]3(O)[C@H](O)[C@H](OS(=O)(=O)O)[C@@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000299806992 KD Annotated Anodyne CC(C)[C@@H](O)/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@@]3(O)[C@@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@H]1[C@@H](OS(=O)(=O)O)[C@H]3O ZINC000299806993 KD Annotated Anodyne CC[C@H](C)C[C@H](C)C[C@H](C)[C@H](O[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@@H](C)C(=O)OC[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000299807163 KD Annotated Anodyne CC[C@H](C)C[C@H](C)C[C@H](C)[C@H](O[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)C(=O)OC[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000299807164 KD Annotated Anodyne CC[C@H](C)C[C@H](C)C[C@H](C)[C@H](O[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@@H](C)C(=O)OC[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000299807165 KD Annotated Anodyne CC[C@H](C)C[C@H](C)C[C@H](C)[C@H](O[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)C(=O)OC[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000299807166 KD 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@H](O[C@@H]2C[C@H](OC)[C@H](O)[C@H](C)O2)[C@@H](C)O1 ZINC000299807244 KD 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](N)[C@H](O[C@@H]2C[C@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000299807245 KD 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](N)[C@H](O[C@@H]2C[C@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1 ZINC000299807246 KD 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](N)[C@H](O[C@@H]2C[C@H](OC)[C@H](O)[C@H](C)O2)[C@H](C)O1 ZINC000299807247 KD Annotated Clean CCN[C@@H]1CO[C@H](O[C@@H]2[C@H](OC)O[C@H](C)[C@H](NO[C@@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(Br)c(O[C@@H]5O[C@H](C)[C@H](O)[C@H](OC)[C@@H]5O)c(OC)c4OC)[C@H](C)O3)[C@H]2O)C[C@@H]1OC ZINC000299807358 KD Annotated Anodyne CCN[C@@H]1CO[C@H](O[C@@H]2[C@H](OC)O[C@H](C)[C@H](NO[C@@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(Br)c(O[C@@H]5O[C@H](C)[C@H](O)[C@H](OC)[C@@H]5O)c(OC)c4OC)[C@H](C)O3)[C@H]2O)C[C@H]1OC ZINC000299807359 KD Annotated Anodyne CCN[C@@H]1CO[C@H](O[C@H]2[C@@H](O)[C@@H](NO[C@@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(Br)c(O[C@@H]5O[C@H](C)[C@H](O)[C@H](OC)[C@@H]5O)c(OC)c4OC)[C@H](C)O3)[C@@H](C)O[C@H]2OC)C[C@H]1OC ZINC000299807360 KD Annotated Anodyne CCN[C@@H]1CO[C@H](O[C@H]2[C@@H](O)[C@@H](NO[C@@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(Br)c(O[C@@H]5O[C@H](C)[C@H](O)[C@H](OC)[C@@H]5O)c(OC)c4OC)[C@H](C)O3)[C@@H](C)O[C@H]2OC)C[C@@H]1OC ZINC000299807361 KD Annotated Anodyne C=C1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)[C@H]1O ZINC000299807654 KD Annotated Mild COc1ccccc1OCCN1CCN([C@@H]2C(=O)N(CN3N=C[C@H](Cl)[C@H](N4CCN(CCOc5ccccc5OC)CC4)C3=O)N=C[C@H]2Cl)CC1 ZINC000299807992 KD Annotated Reactive COc1ccccc1OCCN1CCN([C@H]2C(=O)N(CN3N=C[C@@H](Cl)[C@H](N4CCN(CCOc5ccccc5OC)CC4)C3=O)N=C[C@@H]2Cl)CC1 ZINC000299807995 KD Annotated Reactive COc1ccccc1OCCN1CCN([C@@H]2C(=O)N(CN3N=C[C@H](Cl)[C@H](N4CCN(CCOc5ccccc5OC)CC4)C3=O)N=C[C@@H]2Cl)CC1 ZINC000299807998 KD Annotated Reactive CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(I)cc4)C3=O)N1C[C@H]1N[C@H]12 ZINC000299808074 KD Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(I)cc4)C3=O)N1C[C@@H]1N[C@H]12 ZINC000299808075 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)OCc2ccc(NC(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)[C@H](O)[C@@H](C)O1 ZINC000299808294 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)OCc2ccc(NC(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)[C@@H](O)[C@H](C)O1 ZINC000299808295 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)OCc2ccc(NC(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)[C@@H](O)[C@@H](C)O1 ZINC000299808296 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)OCc2ccc(NC(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)[C@H](O)[C@H](C)O1 ZINC000299808297 KD Annotated Clean CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[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]([C@@H]3C=COC3)C[C@H]3O[C@]312 ZINC000299808404 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[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]([C@H]3C=COC3)C[C@H]3O[C@]312 ZINC000299808405 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)OCc2ccc(OC(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)[C@H](O)[C@@H](C)O1 ZINC000299808636 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)OCc2ccc(OC(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)[C@@H](O)[C@H](C)O1 ZINC000299808637 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)OCc2ccc(OC(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)[C@@H](O)[C@@H](C)O1 ZINC000299808638 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)OCc2ccc(OC(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)[C@H](O)[C@H](C)O1 ZINC000299808639 KD Annotated Clean CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000299808840 KD Annotated Anodyne O=C(C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(O)nc1=O)OCc1ccccc1 ZINC000299808872 KD Annotated Anodyne O=C(C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1ccc(O)nc1=O)OCc1ccccc1 ZINC000299808874 KD Annotated Anodyne CC(C)=C[C@@H](O)[C@@H](O)[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 ZINC000299809227 KD Annotated Anodyne CC(C)=C[C@H](O)[C@H](O)[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 ZINC000299809229 KD Annotated Anodyne CC(C)=C[C@@H](O)[C@H](O)[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 ZINC000299809231 KD Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)NOCc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@H]1O ZINC000299809431 KD Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)NOCc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O ZINC000299809432 KD Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)NOCc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000299809433 KD Annotated Clean COC(=O)[C@@]1(C)C[C@@](C)(C(=O)N[C@@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@@H]2O)C[C@@](C)(C(=O)O)C1 ZINC000299809526 KD Annotated Clean COC(=O)[C@@]1(C)C[C@@](C)(C(=O)N[C@@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@H](C)[C@@H]2O)C[C@@](C)(C(=O)O)C1 ZINC000299809528 KD Annotated Clean COC(=O)[C@@]1(C)C[C@@](C)(C(=O)N[C@@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C[C@@](C)(C(=O)O)C1 ZINC000299809529 KD Annotated Clean COC(=O)[C@@]1(C)C[C@@](C)(C(=O)N[C@@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@H](C)[C@H]2O)C[C@@](C)(C(=O)O)C1 ZINC000299809531 KD Annotated Clean CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCCCCCCCNC[C@@H](O)COC[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@H]34)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000299809592 KD Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCCCCCCCNC[C@H](O)COC[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@H]34)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000299809593 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1cc(C)c(OC(=O)CCOCCOCCO)c(C)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000299809612 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1cc(C)c(OC(=O)CCOCCOCCO)c(C)c1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000299809613 KD 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]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN)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 ZINC000299809621 KD 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](CCN)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 ZINC000299809622 KD 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](CCN)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 ZINC000299809623 KD 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](CCN)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 ZINC000299809624 KD Annotated Mild CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000299809696 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccccc1NC(=O)OCCOCCOCCO)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000299809896 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccccc1NC(=O)OCCOCCOCCO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000299809897 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccccc1NC(=O)OCCOCCOCCO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000299809898 KD Annotated Clean C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[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@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)C=CC=CC=CC=CC=CC=CC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2 ZINC000299809939 KD Annotated Bother 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(N)=C(C)O1 ZINC000299810404 KD 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](N)C(N)=C(C)O1 ZINC000299810405 KD 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](N)C(N)=C(C)O1 ZINC000299810406 KD 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](N)C(N)=C(C)O1 ZINC000299810407 KD Annotated Clean COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000299810510 KD Annotated Clean COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000299810511 KD Annotated Clean COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000299810512 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)Cc1ccc(N2C(=O)C=CC2=O)cc1)C[C@@H]3O[C@@H]1C[C@H](C)[C@@H](O)[C@H](N)C1 ZINC000299810532 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)Cc1ccc(N2C(=O)C=CC2=O)cc1)C[C@@H]3O[C@@H]1C[C@H](C)[C@H](O)[C@H](N)C1 ZINC000299810533 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)Cc1ccc(N2C(=O)C=CC2=O)cc1)C[C@@H]3O[C@@H]1C[C@H](C)[C@H](O)[C@@H](N)C1 ZINC000299810534 KD Annotated Reactive O=C1NCC[C@@H]1N(CCNC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCNC1=O ZINC000299810545 KD Annotated Anodyne O=C1NCC[C@@H]1N(CCNC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCNC1=O ZINC000299810546 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4C=C[C@]56OC[C@@]7(CCC(C)(C)C[C@H]75)[C@@H](O)C[C@H]6[C@]4(C)CC[C@H]3[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000299810814 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H](O)[C@@H](C)O1 ZINC000299810930 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H](O)[C@H](C)O1 ZINC000299810931 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)[C@H](C)O1 ZINC000299810932 KD Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)NCc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@H]1O ZINC000299810959 KD Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)NCc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O ZINC000299810960 KD Annotated Clean C[C@@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)NCc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000299810961 KD Annotated Clean COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C6=C5C[C@H]5[C@](O)(COC(=O)C=C(C)COC(=O)[C@@H](O)CC(=O)OC6)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 ZINC000299811215 KD 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)C6=C5C[C@H]5[C@](O)(COC(=O)C(C)=CCOC(=O)[C@@H](OC(C)=O)CC(=O)OC6)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 ZINC000299811270 KD Annotated Mild CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@@H]12 ZINC000299811560 KD Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@H]12 ZINC000299811561 KD Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)CO)[C@H]12 ZINC000299811562 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@@H]4C=CC5=C6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000299811723 KD Annotated Anodyne CO[C@H]1[C@H](C)O[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H]1N ZINC000299811744 KD 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(=O)[C@H](N)C(C)C)[C@H](O)[C@H](C)O1 ZINC000299811975 KD 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(=O)[C@H](N)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000299811976 KD 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(=O)[C@H](N)C(C)C)[C@@H](O)[C@H](C)O1 ZINC000299811977 KD 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(=O)[C@H](N)C(C)C)[C@H](O)[C@@H](C)O1 ZINC000299811978 KD Annotated Clean C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4=CC=C5[C@@H]6CC(C)(C)CC[C@]6(CO)CC[C@@]5(C)[C@]4(C)CC[C@H]3[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O ZINC000299812048 KD Annotated Anodyne CC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@](C)(C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)OC1=O ZINC000299812111 KD Annotated Anodyne C=C(C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000299812157 KD Annotated Mild C=C(C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000299812336 KD Annotated Mild COC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@H](O)[C@H](O)[C@@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)OC(C)(C)C)[C@H](O)[C@H](NC(=O)OC(C)(C)C)[C@H]1O ZINC000299812645 KD Annotated Anodyne COC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@H](O)[C@H](O)[C@@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)OC(C)(C)C)[C@H](O)[C@H](NC(=O)OC(C)(C)C)[C@@H]1O ZINC000299812646 KD Annotated Anodyne COC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@H](O)[C@H](O)[C@@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)OC(C)(C)C)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O ZINC000299812647 KD Annotated Anodyne COC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@H](O)[C@H](O)[C@@H]3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)OC(C)(C)C)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1O ZINC000299812648 KD Annotated Anodyne C=CCO[C@@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@H]1O ZINC000299812659 KD Annotated Mild C=CCO[C@@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@@H]1O ZINC000299812660 KD Annotated Mild C=CCO[C@@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000299812661 KD Annotated Mild C=CCO[C@@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@H]1O ZINC000299812662 KD Annotated Mild CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000299812688 KD Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)Cc2ccccc2)[C@@H](O)[C@H](C)O1 ZINC000299812740 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)Cc2ccccc2)[C@H](O)[C@H](C)O1 ZINC000299812741 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)Cc2ccccc2)[C@H](O)[C@@H](C)O1 ZINC000299812742 KD Annotated Clean CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)C(C)C)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000299812788 KD Annotated Bother COc1cccc2c1C(=O)c1cc3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](I)[C@H](C)O1 ZINC000299813387 KD Annotated Reactive COc1cccc2c1C(=O)c1cc3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](I)[C@H](C)O1 ZINC000299813388 KD Annotated Reactive COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]23)cc1 ZINC000299813451 KD Annotated Reactive COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@@H]2C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]23)cc1 ZINC000299813452 KD Annotated Reactive COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@@H]2C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]23)cc1 ZINC000299813453 KD Annotated Reactive O=C(NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12)OCc1ccccc1 ZINC000299813497 KD Annotated Reactive O=C(NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12)OCc1ccccc1 ZINC000299813498 KD Annotated Reactive O=C(NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12)OCc1ccccc1 ZINC000299813499 KD Annotated Reactive C#CCCOC(=O)N1C2=NC3=C(C(=O)N(Cc4ccc5c(c4)OCO5)C3=O)[C@@H]3N(C)c4ccccc4[C@]23C[C@@H]1CO ZINC000299813859 KD Annotated Mild C[C@@H]1CCO[C@@H]([C@@H](C)O)C=CC=CC(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5C[C@]5(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000299814185 KD Annotated Anodyne CS[C@@H]1NC(c2ccc(Cl)cc2)=C(C#N)C(=O)N1[C@@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000299814439 KD Annotated Reactive CS[C@@H]1NC(c2ccc(Cl)cc2)=C(C#N)C(=O)N1[C@@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000299814440 KD Annotated Reactive CS[C@@H]1NC(c2ccc(Cl)cc2)=C(C#N)C(=O)N1[C@@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000299814441 KD Annotated Reactive COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2[C@H]2O[C@@H](CO[C@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@H](O)[C@@H](O)[C@@H]2O)[nH]c2ccccc12 ZINC000299814450 KD Annotated Anodyne COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2[C@H]2O[C@@H](CO[C@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@H](O)[C@@H](O)[C@H]2O)[nH]c2ccccc12 ZINC000299814451 KD Annotated Anodyne COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2[C@H]2O[C@@H](CO[C@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[nH]c2ccccc12 ZINC000299814452 KD Annotated Anodyne COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2[C@H]2O[C@@H](CO[C@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@H](O)[C@H](O)[C@@H]2O)[nH]c2ccccc12 ZINC000299814453 KD Annotated Anodyne CC(C)=CC[C@@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4cc(O)c(O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4[C@@]3(C)C(=O)C[C@]12C ZINC000299814744 KD Annotated Anodyne CC(C)=CC[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4cc(O)c(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4[C@@]3(C)C(=O)C[C@]12C ZINC000299814745 KD Annotated Anodyne CC(C)=CC[C@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4cc(O)c(O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4[C@@]3(C)C(=O)C[C@]12C ZINC000299814746 KD Annotated Anodyne CC(C)=CC[C@@H](O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCc4cc(O)c(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc4[C@@]3(C)C(=O)C[C@]12C ZINC000299814747 KD Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@H]([C@H](OC)[C@H]23)[C@@H]14)[C@H]5[C@H]6OC(=O)c1ccc(OC)cc1 ZINC000299814785 KD Annotated Anodyne C[C@@H]1C(=O)O[C@@H]2CC[N@+]3(CC(=O)c4ccc(Br)cc4)CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 ZINC000299814927 KD Annotated Mild C[C@@H]1C(=O)O[C@@H]2CC[N@+]3(CC(=O)c4ccc(Br)cc4)CC=C(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@@H]23 ZINC000299814928 KD Annotated Mild C[C@@H]1C(=O)O[C@@H]2CC[N@+]3(CC(=O)c4ccc(Br)cc4)CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@@H]23 ZINC000299814929 KD Annotated Mild C[C@@H]1C(=O)O[C@@H]2CC[N@+]3(CC(=O)c4ccc(Br)cc4)CC=C(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@H]23 ZINC000299814930 KD Annotated Mild COC[C@]12CN(C)[C@H]3[C@@H]4[C@H](OC)[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)c3ccccc3)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000299815199 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3nc4ccccc4c(O)c23)C(N)=O)[C@H](O)[C@H](CO)O[C@]1(C)OCc1ccccc1 ZINC000299815458 KD Annotated Bother CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3nc4ccccc4c(O)c23)C(N)=O)[C@H](O)[C@@H](CO)O[C@]1(C)OCc1ccccc1 ZINC000299815460 KD Annotated Bother CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3nc4ccccc4c(O)c23)C(N)=O)[C@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000299815462 KD Annotated Bother CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@H]([C@H](C)O)OCC[C@H](C)[C@H](O)C(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000299815509 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(=O)CCCCC(=O)O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000299815511 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@H]([C@H](C)O)OCC[C@H](C)[C@H](O)C(=O)OC[C@]2(C[C@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000299815512 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@H]([C@H](C)O)OCC[C@H](C)[C@H](O)C(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@]31CO1 ZINC000299815514 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@H]([C@H](C)O)OCC[C@H](C)[C@H](O)C(=O)OC[C@]2(C[C@H]1O)[C@@]4(C)[C@]31CO1 ZINC000299815517 KD Annotated Anodyne CCO[C@H]1SC(SC)=NN1C(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N1N=C(SC)S[C@H]1OCC ZINC000299815614 KD Annotated Anodyne CCO[C@H]1SC(SC)=NN1C(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N1N=C(SC)S[C@H]1OCC ZINC000299815615 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(=O)CCCCCC(=O)O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000299815709 KD Annotated Anodyne CC(=NNC(=N)N)c1cc(NC(=O)NCCCCCCNC(=O)Nc2cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c2)cc(C(C)=NNC(=N)N)c1 ZINC000299815749 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)C[C@H](C)O1 ZINC000299815837 KD Annotated Clean CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/C=N\Nc1nc(O)c2ccccc2n1)OC(C)=O ZINC000299816005 KD Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](/C=N\Nc1nc(O)c2ccccc2n1)OC(C)=O ZINC000299816006 KD Annotated Mild C=CCN1C(=O)/C(=C/c2ccco2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000299816180 KD Annotated Mild C=CCN1C(=O)/C(=C/c2ccco2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000299816181 KD Annotated Mild CO[C@@H]1C(=[N+]=[N-])C(=O)NC(=O)N1[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@H]1O ZINC000299816248 KD Annotated Clean CO[C@@H]1C(=[N+]=[N-])C(=O)NC(=O)N1[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@@H]1O ZINC000299816249 KD Annotated Clean CO[C@@H]1C(=[N+]=[N-])C(=O)NC(=O)N1[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1O ZINC000299816250 KD Annotated Clean CO[C@@H]1C(=[N+]=[N-])C(=O)NC(=O)N1[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@@H]1O ZINC000299816251 KD Annotated Clean CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)C[C@@H]3O[C@]34[C@H]3C[C@H](O)[C@@]56O[C@@H]5C=CC(=O)[C@]6(C)[C@@H]3CC[C@@]42C)C1 ZINC000299816394 KD Annotated Mild CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)C[C@@H]3O[C@]34[C@H]3C[C@H](O)[C@@]56O[C@@H]5C=CC(=O)[C@]6(C)[C@@H]3CC[C@@]42C)C1 ZINC000299816395 KD Annotated Mild CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)C[C@@H]3O[C@]34[C@H]3C[C@H](O)[C@@]56O[C@@H]5C=CC(=O)[C@]6(C)[C@@H]3CC[C@@]42C)C1 ZINC000299816396 KD Annotated Mild CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)C[C@@H]3O[C@]34[C@H]3C[C@H](O)[C@@]56O[C@@H]5C=CC(=O)[C@]6(C)[C@@H]3CC[C@@]42C)C1 ZINC000299816397 KD Annotated Mild COc1ccc(-c2c(C#N)c(=O)nc(SC)n2[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000299816403 KD Annotated Mild COc1ccc(-c2c(C#N)c(=O)nc(SC)n2[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000299816404 KD Annotated Mild CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2c(OC(C)=O)c(C)c(=O)oc2n1 ZINC000299816492 KD Annotated Anodyne CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c2c(OC(C)=O)c(C)c(=O)oc2n1 ZINC000299816493 KD Annotated Anodyne CS[C@@H]1NC(c2ccccc2)=C(C#N)C(=O)N1[C@@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000299816515 KD Annotated Reactive CS[C@@H]1NC(c2ccccc2)=C(C#N)C(=O)N1[C@@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000299816516 KD Annotated Reactive CS[C@@H]1NC(c2ccccc2)=C(C#N)C(=O)N1[C@@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000299816517 KD Annotated Reactive O=C(O)[C@H](CO)NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H](c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N1c1ccncc1 ZINC000299816683 KD Annotated Bother CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@H](C(=O)N[C@H](CCC(=O)NCCCN[C@@H]2c3ccccc3Nc3cccc([N+](=O)[O-])c32)C(N)=O)C(C)C)[C@H](O)[C@@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000299816798 KD Annotated Bother CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@H](C(=O)N[C@H](CCC(=O)NCCCN[C@@H]2c3ccccc3Nc3cccc([N+](=O)[O-])c32)C(N)=O)C(C)C)[C@H](O)[C@H](CO)O[C@]1(C)OCc1ccccc1 ZINC000299816799 KD Annotated Bother CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@H](C(=O)N[C@H](CCC(=O)NCCCN[C@@H]2c3ccccc3Nc3cccc([N+](=O)[O-])c32)C(N)=O)C(C)C)[C@H](O)[C@@H](CO)O[C@]1(C)OCc1ccccc1 ZINC000299816800 KD Annotated Bother CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(C)=C(O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)C[C@@H]4[C@]3(C)C(=O)C[C@]12C ZINC000299816843 KD Annotated Mild CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(C)=C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)C[C@@H]4[C@]3(C)C(=O)C[C@]12C ZINC000299816844 KD Annotated Mild CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\C(=O)OCC[C@H]1C)[C@@]3(C)[C@@]21CO1 ZINC000299817970 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\C(=O)OCC[C@@H]1C)[C@@]3(C)[C@@]21CO1 ZINC000299817973 KD Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN)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 ZINC000299818214 KD 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](CCN)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 ZINC000299818216 KD 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](CCN)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 ZINC000299818218 KD 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](CCN)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 ZINC000299818220 KD Annotated Mild COc1cc2cc(c1Cl)N1C[C@H](O)[C@](C)(O)C(=O)N[C@@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@H]2OC ZINC000299818259 KD Annotated Anodyne COc1cc2cc(c1Cl)N1C[C@H](O)[C@](C)(O)C(=O)N[C@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@H]2OC ZINC000299818262 KD Annotated Anodyne COc1cc2cc(c1Cl)N1C[C@H](O)[C@](C)(O)C(=O)N[C@@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@@H]2OC ZINC000299818264 KD Annotated Anodyne COc1cc2cc(c1Cl)N1C[C@H](O)[C@](C)(O)C(=O)N[C@H](C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@@H]2OC ZINC000299818266 KD Annotated Anodyne CN[C@H](Cn1c(=O)cnc2cc(F)c(OC)cc21)[C@@H]1CC[C@@H](NCc2ncc3c(n2)NC(=O)CO3)CC1 ZINC000299818493 KD Annotated Anodyne CN[C@@H](Cn1c(=O)cnc2cc(F)c(OC)cc21)[C@@H]1CC[C@@H](NCc2ncc3c(n2)NC(=O)CO3)CC1 ZINC000299818495 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000299818612 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000299818617 KD 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](CCN(C)CCN(C)C)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 ZINC000299818713 KD Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C3=C(S[C@@H]4CN[C@@H](C4)C(=O)Nc4cccc(c4)C(=O)OC/C=C\COC3=O)[C@H](C)[C@H]12 ZINC000299818777 KD 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](CCNCCCN(C)C)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 ZINC000299818914 KD Annotated Mild CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)OC[C@H](O)CO)=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 ZINC000299819087 KD Annotated Mild C[C@H](O)[C@@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H](O)[C@H](C)CCO1)[C@]2(C)[C@]31CO1 ZINC000299819088 KD Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)OC[C@H](O)CO)=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 ZINC000299819097 KD Annotated Mild C[C@H](O)[C@@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H](O)[C@@H](C)CCO1)[C@]2(C)[C@@]31CO1 ZINC000299819100 KD Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)OC[C@H](O)CO)=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 ZINC000299819108 KD Annotated Mild C[C@H](O)[C@@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H](O)[C@H](C)CCO1)[C@]2(C)[C@@]31CO1 ZINC000299819109 KD Annotated Anodyne CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)OC[C@H](O)CO)=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 ZINC000299819117 KD Annotated Mild C[C@H](O)[C@@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H](O)[C@@H](C)CCO1)[C@]2(C)[C@]31CO1 ZINC000299819118 KD Annotated Anodyne C[C@@H]1C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1=O)[C@]4(C)[C@]31CO1 ZINC000299819159 KD Annotated Anodyne C[C@@H]1C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@@H](O)C(=O)OC[C@@]2(CC1=O)[C@]4(C)[C@]31CO1 ZINC000299819165 KD Annotated Anodyne CC[C@]1(O)C[C@H]2CN(CCC3=c4ccccc4=N[C]3[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000299819211 KD Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@H](C(C)=O)[C@@]2(C)[C@@H]1O ZINC000299819331 KD 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(=O)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000299819429 KD 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(=O)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC ZINC000299819430 KD 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(=O)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC ZINC000299819431 KD 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(=O)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC ZINC000299819432 KD 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(=O)[C@@H]2O)[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 ZINC000299819485 KD 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(=O)[C@@H]2O)[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 ZINC000299819488 KD 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(=O)[C@@H]2O)[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 ZINC000299819490 KD 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(=O)[C@@H]2O)[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 ZINC000299819492 KD Annotated Mild C/C(=C\C=C\[C@H](O)[C@@H](C)O)[C@H](O)[C@H](C)C(=O)O[C@H]1C[C@H](C)C[C@@H]2C=C[C@H](C)[C@](C)(C(=O)[C@@H](O)CO)[C@@H]12 ZINC000299819596 KD Annotated Anodyne C/C(=C\C=C\[C@H](O)[C@@H](C)O)[C@H](O)[C@H](C)C(=O)O[C@H]1C[C@H](C)C[C@@H]2C=C[C@H](C)[C@](C)(C(=O)[C@H](O)CO)[C@@H]12 ZINC000299819597 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2C[C@@]3(C(=O)[C@H]2C[C@]2(CO)C(=O)[C@]45C[C@H]2C[C@H](OC(C)=O)[C@H]4[C@]2(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]2C(=O)[C@@H]5O)[C@@H]1[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3O ZINC000299819666 KD Annotated Anodyne CCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCC)[C@@H](OC)O[C@H](Cn2cc(CN(CCNC(=S)NCCN)CCNC(=S)NCCN)nn2)[C@H]1OC(=O)CCCCC ZINC000299820083 KD Annotated Anodyne CC1=C2C3=C4[C@](O)(C[C@H]5[C@@]6(C)[C@H]7C[C@@H]7[C@@]7(O)COC(=O)/C=C(\C)COC(=O)CCC(=O)OCC8=C(C[C@@H]76)[C@@]35OC8=O)[C@H]3C[C@H]3[C@]4(C)C(=O)[C@@]2(O)OC1=O ZINC000299820319 KD Annotated Anodyne C[C@@H]1O[C@@H](CC(=O)O)CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O[C@H]2CC[C@H](O)[C@H](C)O2)[C@@]3(O)[C@@H](C)O1 ZINC000299820503 KD Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C3=C(S[C@@H]4CN[C@@H](C4)C(=O)Nc4cccc(c4)C(=O)OCc4oc(=O)oc4COC3=O)[C@H](C)[C@H]12 ZINC000299820922 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000299820937 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@H](O)[C@H]4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000299820946 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000299820958 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@H](O)[C@H]4[C@@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000299820968 KD Annotated Anodyne CC(C)OC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299820993 KD Annotated Anodyne COC(=O)c1ccc(O[P@@](=O)(N[C@H](C)C(=O)OC)OC[C@@H]2C=C[C@H](n3cc(C)c(O)nc3=O)O2)cc1 ZINC000299821125 KD Annotated Anodyne COc1cc2c(c(O)c1-c1c(OC)cc(O)c3c1C(=O)C1=C(C[C@@H](O)[C@@](C)(O)C1)C3=O)C(=O)C1=C(C[C@](C)(O)[C@H](O)C1)C2=O ZINC000299821284 KD Annotated Mild C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c4c3[C@@]3(Nc5ccccc5C3=O)[C@]3(Nc5ccccc5C3=O)O4)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O ZINC000299821495 KD Annotated Clean C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c4c3[C@]3(Nc5ccccc5C3=O)[C@@]3(Nc5ccccc5C3=O)O4)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O ZINC000299821508 KD 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)=O)[C@@H]2O)[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 ZINC000299822204 KD 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)=O)[C@@H]2O)[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 ZINC000299822211 KD 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)=O)[C@@H]2O)[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 ZINC000299822216 KD 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)=O)[C@@H]2O)[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 ZINC000299822222 KD Annotated Mild CCC[C@H]1O[C@H](CC(N)=O)C[C@]2(S[C@]34C[C@@H](CC(N)=O)O[C@H](CCC)[C@]3(O)C(=O)c3c(O)cc(OC)cc3C4=O)C(=O)c3cc(OC)cc(O)c3C(=O)[C@@]12O ZINC000299822732 KD Annotated Clean C[C@H](O)[C@@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H](O)[C@H](C)CCO1)[C@]2(C)[C@]31CO1 ZINC000299822939 KD Annotated Anodyne C[C@H](O)[C@@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H](O)[C@@H](C)CCO1)[C@]2(C)[C@@]31CO1 ZINC000299822943 KD Annotated Anodyne C[C@H](O)[C@@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H](O)[C@H](C)CCO1)[C@]2(C)[C@@]31CO1 ZINC000299822946 KD Annotated Anodyne C[C@H](O)[C@@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H](O)[C@@H](C)CCO1)[C@]2(C)[C@]31CO1 ZINC000299822949 KD Annotated Anodyne COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1C ZINC000299823280 KD Annotated Anodyne C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12OC[C@H](C)C[C@@H]2O ZINC000299823295 KD Annotated Anodyne CN1CCN(CCN2CCN(c3nc4cc(O)c5c(c4s3)C(=O)c3cccc(O)c3C5=O)CC2)CC1 ZINC000299823799 KD Annotated Clean COc1cc2c(c(O)c1-c1c(OC)cc(O)c3c1C(=O)C1=C(C3=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O)C(=O)c1c(cc(C)c(O)c1-c1c(OC)cc(O)c3c1C(=O)C1=C(O)[C@](C)(O)[C@H](O)C(O)=C1C3=O)C2=O ZINC000299824274 KD Annotated Mild COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000299824693 KD Annotated Mild CCCC[C@H](NC(=O)[C@@H]1CSCN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 ZINC000299825497 KD Annotated Clean C[C@@H]1O[C@@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@@H](O[C@H]3CC[C@H](O)[C@H](C)O3)[C@@]1(O)[C@@H](C)O2 ZINC000299825629 KD Annotated Mild COc1ccc(CC(=O)NC(=N)N[C@H](CC(C)C)C(=O)NCc2cccc(-c3nnn[nH]3)c2F)cc1OC ZINC000299825910 KD Annotated Anodyne C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[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@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C\[C@H](C)[C@@H](O)[C@H]1C)O2 ZINC000299826364 KD Annotated Bother COc1c(O)c(CN2CCC(c3ccccc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000299826967 KD 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)=O)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC ZINC000299827047 KD 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)=O)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC ZINC000299827048 KD 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)=O)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000299827049 KD 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)=O)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC ZINC000299827050 KD Annotated Mild O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)C(=O)Nc1ccc(Cl)cc1 ZINC000299827092 KD Annotated Anodyne COc1cc(O)c2c(c1-c1c(OC)cc(O)c3c1C(=O)c1cc(C)c(O)c(-c4c(OC)cc(O)c5c4C(=O)C4=C(O)[C@](C)(O)[C@H](O)C(O)=C4C5=O)c1C3=O)C(=O)C1=C(C2=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O ZINC000299827326 KD Annotated Mild COc1ccc(CC(=O)NC(=N)N[C@H](CC(C)C)C(=O)NCc2ccc(-c3nnn[nH]3)cc2)cc1OC ZINC000299827652 KD Annotated Anodyne CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H](Cc1ccccc1)N(C)CCN(C)CCN1C[C@H](Cc2ccc(O)cc2)N(C)C(=O)C1=O ZINC000299827662 KD Annotated Anodyne COC(=O)C[C@H]1[C@]2(C)C[C@]3(O)[C@](OC(C)=O)([C@H]2OC(C)=O)[C@H]2O[C@@]4(C)C[C@@H]5[C@](C)([C@@H](OC(C)=O)c6ccoc6)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O)([C@]25O4)[C@]13C ZINC000299828847 KD Annotated Anodyne Cn1c([C@H]2CCOC2)nc(C(=O)NCc2ccc(F)cc2N2CCN(C(C)(C)C)S2(=O)=O)c(O)c1=O ZINC000299829394 KD Annotated Anodyne Cn1c([C@@H]2CCOC2)nc(C(=O)NCc2ccc(F)cc2N2CCN(C(C)(C)C)S2(=O)=O)c(O)c1=O ZINC000299829396 KD Annotated Anodyne CN1C(C)(C)CN(c2cc(F)ccc2CNC(=O)c2nc(C3CCOCC3)n(C)c(=O)c2O)S1(=O)=O ZINC000299829540 KD Annotated Anodyne CC(=O)O[C@H]1[C@@]2(C)C[C@]3(O)[C@@]1(OC(C)=O)[C@H]1O[C@@]4(C)C[C@@H]5[C@](C)([C@@H](OC(C)=O)c6ccoc6)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@](O)([C@@]36COC(=O)C[C@@H]26)[C@]15O4 ZINC000299829699 KD Annotated Anodyne CCCC[C@H](NC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 ZINC000299829795 KD Annotated Clean CCCC[C@H](NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 ZINC000299829800 KD Annotated Clean Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2N2CCN(C(C)(C)C)S2(=O)=O)c(O)c1=O ZINC000299830218 KD Annotated Anodyne COC(=O)C[C@H]1[C@]2(C)C[C@]3(O)[C@](O)([C@H]2O)[C@H]2OC(C)=C[C@@H]4[C@](C)([C@@H](OC(C)=O)c5ccoc5)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]5(OC(=O)O[C@@]245)[C@]13C ZINC000299830232 KD Annotated Anodyne CCCC[C@H](NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 ZINC000299830942 KD Annotated Clean CCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NC/C=C/S(C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1 ZINC000299831204 KD Annotated Anodyne CC(C)=CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(OC(=O)CCC(=O)OCCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@]4(C(=O)O)OC[C@@]23[C@@H]14 ZINC000299831387 KD Annotated Mild COC[C@@]1(C[C@@H]2C(=O)[C@]34C[C@H]2C[C@H](OC(C)=O)[C@H]3[C@]2(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]2C(=O)[C@@H]4O)C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)[C@@H](O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3O ZINC000299831929 KD Annotated Anodyne COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(=O)CCC(=O)OCc1ccc(OCc5c(-c6ccccc6)no[n+]5[O-])cc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000299832323 KD Annotated Mild CC(C)=CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@]4(C(=O)OCCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)OC[C@@]23[C@@H]14 ZINC000299832337 KD Annotated Mild CCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299832451 KD Annotated Anodyne CC(=O)OC[C@@H](O)[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@@H]2CC1 ZINC000299832529 KD Annotated Anodyne CC[C@@]12C[C@@H]3[C@](C)([C@@H](OC(C)=O)c4ccoc4)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]4(O)[C@]5(COC(C)=O)[C@@H](CC(=O)OC)[C@]6(C)C[C@]5(O)[C@](OC(C)=O)([C@H]6OC(C)=O)[C@@H](O1)[C@]34O2 ZINC000299832732 KD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)OCOC(=O)C(C)(C)C)c4)C3)[C@H](C)[C@H]12 ZINC000299832838 KD Annotated Anodyne CCOC(=O)c1cccc(NC(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)c1 ZINC000299832954 KD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@@H](C(=O)C(O)=C3C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@@]32C)[C@@H]2[C@@H](OC(C)=O)[C@@H]3[C@H]([C@H](C)[C@@H]4O[C@@]45OC(=O)[C@@](C)(O)[C@]35C)[C@@]2(C)[C@H]1OC(C)=O ZINC000299833213 KD Annotated Mild C[C@@H]1C[C@@H](O)[C@]2(C)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]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O ZINC000299833290 KD Annotated Anodyne CC[C@@]12C[C@@H]3[C@](C)([C@@H](OC(C)=O)c4ccoc4)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]4(O)[C@]56COC(=O)C[C@H]5[C@]5(C)C[C@]6(O)[C@](OC(C)=O)([C@H]5OC(C)=O)[C@@H](O1)[C@]34O2 ZINC000299833368 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3[C@@H](O)[C@@H]4[C@H]([C@H](C)[C@@H]5O[C@@]56OC(=O)[C@@](C)(O)[C@]46C)[C@@]13C)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(=O)CC(C)C)[C@@]12C ZINC000299834035 KD Annotated Anodyne COC(=O)C[C@H]1[C@]2(C)C[C@]3(O)[C@](OC(C)=O)([C@H]2OC(C)=O)[C@H]2O[C@@]4(C)C[C@@H]5[C@](C)([C@@H](OC(C)=O)c6ccoc6)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@](O)([C@]13COC(C)=O)[C@]25O4 ZINC000299834091 KD Annotated Anodyne CC[C@@]12C[C@@H]3[C@](C)([C@@H](OC(C)=O)c4ccoc4)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]4(O)[C@]56COC(=O)C[C@H]5[C@]5(C)C[C@]6(O)[C@](O)([C@H]5OC(C)=O)[C@@H](O1)[C@]34O2 ZINC000299834099 KD Annotated Anodyne CC(C)OC(=O)OCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299834402 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3[C@@H](OC(C)=O)[C@@H]4[C@H]([C@H](C)[C@@H]5O[C@@]56OC(=O)[C@@](C)(O)[C@]46C)[C@@]13C)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@@]12C ZINC000299834815 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1ncccc1C[C@H](C)[C@H](C)C(=O)O[C@H]([C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]4C ZINC000299834930 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3[C@@H](OC(C)=O)[C@@H]4[C@H]([C@H](C)[C@@H]5O[C@@]56OC(=O)[C@@](C)(O)[C@]46C)[C@@]13C)[C@@H](OC(C)=O)C(=O)[C@@]1(O)C[C@@H]3O[C@@H]3[C@H](OC(=O)CC(C)C)[C@]21C ZINC000299834938 KD Annotated Anodyne CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3o/c2=N\S(=O)(=O)c2ccc(C)cc2)[C@H]1O ZINC000299835359 KD Annotated Anodyne CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000299835543 KD Annotated Anodyne CC(=O)O[C@H]1[C@@]2(C)C[C@]3(O)[C@@]1(OC(C)=O)[C@H]1O[C@@]4(C(C)C)C[C@@H]5[C@](C)([C@@H](OC(C)=O)c6ccoc6)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@](O)([C@@]36COC(=O)C[C@@H]26)[C@]15O4 ZINC000299835600 KD Annotated Anodyne C/C1=C\C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]4O[C@@H](O[C@@H]4C)[C@H]1O)[C@@]3(C)[C@]21CO1 ZINC000299835684 KD Annotated Anodyne C/C1=C\C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]4O[C@@H](O[C@@H]4C)[C@@H]1O)[C@@]3(C)[C@]21CO1 ZINC000299835688 KD Annotated Anodyne C/C1=C\C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]4O[C@@H](O[C@@H]4C)[C@@H]1O)[C@@]3(C)[C@@]21CO1 ZINC000299835692 KD Annotated Anodyne C/C1=C\C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]4O[C@@H](O[C@@H]4C)[C@H]1O)[C@@]3(C)[C@@]21CO1 ZINC000299835694 KD Annotated Anodyne COC(=O)OCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299835719 KD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCC(F)(F)F)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12 ZINC000299835735 KD Annotated Anodyne CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000299836310 KD Annotated Anodyne CS[C@@]1(C(C)C)C(=O)N2[C@H]3N(C)c4ccccc4[C@@]3([C@@]34c5ccccc5N[C@H]3N3C(=O)[C@@](CO)(SC)N(C)C(=O)[C@]3(SC)[C@H]4O)[C@H](O)[C@]2(SC)C(=O)N1C ZINC000299836426 KD Annotated Anodyne CS[C@@]1(C(C)C)C(=O)N2[C@H]3N(C)c4ccccc4[C@@]3([C@]34c5ccccc5N[C@H]3N3C(=O)[C@@](CO)(SC)N(C)C(=O)[C@]3(SC)[C@H]4O)[C@H](O)[C@]2(SC)C(=O)N1C ZINC000299836427 KD Annotated Anodyne CC(C)C(=O)OCOC(=O)c1cccc(NC(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)c1 ZINC000299836593 KD 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)/C=C(\C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000299837103 KD Annotated Anodyne COC(=O)OCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)OCOC(=O)OC)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299837521 KD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)OCC(F)(F)F)c4)C3)[C@H](C)[C@H]12 ZINC000299837530 KD Annotated Anodyne COC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)OC)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299837556 KD Annotated Anodyne CC(C)C(=O)OCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299837586 KD Annotated Anodyne C[C@@H]1CC(=O)OC[C@]23C[C@@H](O)[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@H](C)O)O[C@H](O)C1)[C@@]3(C)[C@]21CO1 ZINC000299837810 KD Annotated Anodyne C[C@@H]1CC(=O)OC[C@]23C[C@@H](O)[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@H](C)O)O[C@@H](O)C1)[C@@]3(C)[C@]21CO1 ZINC000299837811 KD Annotated Anodyne C[C@@H]1CC(=O)OC[C@]23C[C@@H](O)[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)O[C@H](O)C1)[C@@]3(C)[C@]21CO1 ZINC000299837812 KD Annotated Anodyne C[C@@H]1CC(=O)OC[C@]23C[C@@H](O)[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)O[C@@H](O)C1)[C@@]3(C)[C@]21CO1 ZINC000299837813 KD Annotated Anodyne C[C@@H]1CC(=O)OC[C@]23C[C@@H](O)[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@H](C)O)O[C@H](O)C1)[C@@]3(C)[C@@]21CO1 ZINC000299837814 KD Annotated Anodyne C[C@@H]1CC(=O)OC[C@]23C[C@@H](O)[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@H](C)O)O[C@@H](O)C1)[C@@]3(C)[C@@]21CO1 ZINC000299837815 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H]2C[C@@]3(C(=O)[C@H]2C[C@]2(CO)C(=O)[C@]45C[C@H]2C[C@H](OC(C)=O)[C@H]4[C@]2(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]2C(=O)[C@@H]5O)[C@@H]1[C@]1(C)[C@@H](O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3O ZINC000299838017 KD Annotated Anodyne CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299838303 KD Annotated Anodyne COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)CCC(=O)OCCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000299838644 KD Annotated Mild CC(=O)O[C@H](C)[C@H]1C(=O)N2C3=C(S[C@@H]4CN[C@@H](C4)C(=O)Nc4cccc(c4)C(=O)OCOCOC3=O)[C@H](C)[C@H]12 ZINC000299838681 KD 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](CCN(C)CCCNC)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 ZINC000299839122 KD Annotated Mild CC(C)=CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](OC(=O)CCC(=O)OCCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)[C@]4(C(=O)O)OC[C@@]23[C@@H]14 ZINC000299839300 KD Annotated Mild CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C ZINC000299839333 KD Annotated Anodyne CCC(=O)OCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)OCOC(=O)CC)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000299839557 KD Annotated Anodyne Cc1oc(=O)oc1COC(=O)c1cccc(NC(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)c1 ZINC000299839625 KD Annotated Anodyne C[C@@H]1NC(=O)c2ccccc2NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H](C)N(C)C1=O ZINC000299839822 KD Annotated Anodyne CC(C)OC(=O)c1cccc(NC(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)c1 ZINC000299839839 KD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C3=C(S[C@@H]4CN[C@@H](C4)C(=O)Nc4cccc(c4)C(=O)OCCCCOC3=O)[C@H](C)[C@H]12 ZINC000299839857 KD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12 ZINC000299839928 KD Annotated Anodyne CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3o/c2=N\S(=O)(=O)c2ccc(C)cc2)[C@H]1OC(C)=O ZINC000299840059 KD Annotated Anodyne CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3o/c2=N\S(=O)(=O)c2ccccc2)[C@H]1OC(C)=O ZINC000299840260 KD Annotated Anodyne CS[C@@]1(C(C)C)C(=O)N2[C@H]3Nc4ccccc4[C@@]3([C@@]34c5ccccc5N[C@H]3N3C(=O)[C@@](CO)(SC)N(C)C(=O)[C@]3(SC)[C@H]4O)[C@H](O)[C@]2(SC)C(=O)N1C ZINC000299840696 KD Annotated Anodyne CS[C@@]1(C(C)C)C(=O)N2[C@H]3Nc4ccccc4[C@@]3([C@]34c5ccccc5N[C@H]3N3C(=O)[C@@](CO)(SC)N(C)C(=O)[C@]3(SC)[C@H]4O)[C@H](O)[C@]2(SC)C(=O)N1C ZINC000299840697 KD Annotated Anodyne CS[C@@]1(C(C)C)C(=O)N2[C@H]3Nc4ccccc4[C@@]3([C@]34c5ccccc5N(C)[C@H]3N3C(=O)[C@@](CO)(SC)N(C)C(=O)[C@]3(SC)[C@H]4O)[C@H](O)[C@]2(SC)C(=O)N1C ZINC000299840740 KD Annotated Anodyne CS[C@@]1(C(C)C)C(=O)N2[C@H]3Nc4ccccc4[C@@]3([C@@]34c5ccccc5N(C)[C@H]3N3C(=O)[C@@](CO)(SC)N(C)C(=O)[C@]3(SC)[C@H]4O)[C@H](O)[C@]2(SC)C(=O)N1C ZINC000299840741 KD Annotated Anodyne C[C@@H]1C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@]31CO1 ZINC000299840881 KD Annotated Anodyne C[C@@H]1C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@@H](O)C(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@]31CO1 ZINC000299840882 KD Annotated Anodyne 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C[C@H](C[C@H](O)[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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000299844823 KD Annotated Anodyne C[C@H](C[C@@H](O)[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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000299844824 KD Annotated Anodyne CO[C@H]1CC[C@@]2(CC(=O)c3ccccc3NC(C)=O)CN(C)[C@@H]3[C@@H]4C[C@H]2[C@]13[C@@H]1C[C@]2(O)[C@H](OC)C[C@@]4(O)[C@@]1(O)[C@@H]2OC ZINC000299844970 KD Annotated Anodyne CO[C@@H]1C[C@]2(O)[C@H]3C[C@@H]4[C@@]5(CC(=O)c6ccccc6NC(C)=O)CC[C@@H](OC)[C@]4([C@@H]4C[C@@]1(O)[C@@H](OC)[C@@]42O)[C@@H]3N(C)C5 ZINC000299844971 KD Annotated Anodyne CO[C@H]1[C@]2(O)C[C@@H]3[C@@]1(O)[C@](O)(C[C@H]2OC)[C@H]1C[C@@H]2[C@@]4(CC(=O)c5ccccc5NC(C)=O)CC[C@H](OC)[C@@]32[C@@H]1N(C)C4 ZINC000299844972 KD Annotated Anodyne CO[C@H]1[C@]2(O)C[C@@H]3[C@@]1(O)[C@](O)(C[C@H]2OC)[C@H]1C[C@@H]2[C@@]4(CC(=O)c5ccccc5NC(C)=O)CC[C@@H](OC)[C@@]32[C@@H]1N(C)C4 ZINC000299844973 KD Annotated Anodyne CCCN1C(=O)[C@@H]2NC(c3ccc(OCC(=O)NCCNC(=O)NCC(=O)NCC(=O)NCC(=S)c4ccc([C@@H]5c6ccc(O)cc6OC6=CC(=O)C=C[C@@H]65)c(C(=O)O)c4)cc3)=N[C@H]2N(CCC)C1=O ZINC000299845051 KD Annotated Mild COc1cc(C(=O)O[C@@H]2CC[C@]3(C)[C@H]4CC[C@@H]5[C@]6(O)C[C@H](O)[C@]7(O)[C@H](CN8C[C@@H](C)CC[C@H]8[C@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc(OC)c1OC ZINC000299845397 KD Annotated Anodyne COc1cc(C(=O)O[C@@H]2CC[C@]3(C)[C@H]4CC[C@@H]5[C@]6(O)C[C@H](O)[C@]7(O)[C@H](CN8C[C@@H](C)CC[C@@H]8[C@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc(OC)c1OC ZINC000299845398 KD Annotated Anodyne COc1cc(C(=O)O[C@@H]2CC[C@]3(C)[C@H]4CC[C@@H]5[C@]6(O)C[C@H](O)[C@]7(O)[C@H](CN8C[C@H](C)CC[C@@H]8[C@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc(OC)c1OC ZINC000299845399 KD Annotated Anodyne COc1cc(C(=O)O[C@@H]2CC[C@]3(C)[C@H]4CC[C@@H]5[C@]6(O)C[C@H](O)[C@]7(O)[C@H](CN8C[C@H](C)CC[C@H]8[C@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc(OC)c1OC ZINC000299845400 KD Annotated Anodyne CO[C@H]1O[C@H](COCCCS[C@H](CC(=O)O)C(=O)O)[C@@H](OCCCS[C@H](CC(=O)O)C(=O)O)[C@@H](OCCCS[C@H](CC(=O)O)C(=O)O)[C@H]1OCCCS[C@@H](CC(=O)O)C(=O)O ZINC000299845415 KD Annotated Anodyne CO[C@H]1O[C@H](COCCCS[C@H](CC(=O)O)C(=O)O)[C@@H](OCCCS[C@H](CC(=O)O)C(=O)O)[C@@H](OCCCS[C@H](CC(=O)O)C(=O)O)[C@H]1OCCCS[C@H](CC(=O)O)C(=O)O ZINC000299845416 KD Annotated Anodyne CO[C@H]1O[C@H](COCCCS[C@H](CC(=O)O)C(=O)O)[C@@H](OCCCS[C@H](CC(=O)O)C(=O)O)[C@@H](OCCCS[C@@H](CC(=O)O)C(=O)O)[C@H]1OCCCS[C@H](CC(=O)O)C(=O)O ZINC000299845417 KD Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@@H]1C(=O)N(C)C(=O)[C@H]13 ZINC000299845477 KD Annotated Anodyne CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@H]13 ZINC000299845842 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000299845856 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@@H](C)O1 ZINC000299845857 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000299845858 KD Annotated Clean CC[C@H](COC(=O)CC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](OCc2ccccc2)[C@@H]1NC(C)=O)C(N)=O)N[C@@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21 ZINC000299847278 KD Annotated Bother CC[C@H](COC(=O)CC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](OCc2ccccc2)[C@H]1NC(C)=O)C(N)=O)N[C@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21 ZINC000299847291 KD Annotated Bother CC[C@H](COC(=O)CC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](OCc2ccccc2)[C@H]1NC(C)=O)C(N)=O)N[C@@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21 ZINC000299847299 KD Annotated Bother CC[C@H](COC(=O)CC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](OCc2ccccc2)[C@@H]1NC(C)=O)C(N)=O)N[C@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21 ZINC000299847308 KD Annotated Bother C=C1N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N2NCCC[C@@H]2C(=O)C[C@H](CC(C)C)C(=O)N2NCCC[C@H]2C(=O)O[C@@H](C)[C@H]1NC(=O)[C@@H](NC=O)[C@@H](C)CC ZINC000299847353 KD Annotated Mild C=C1N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N2NCCC[C@@H]2C(=O)C[C@H](CC(C)C)C(=O)N2NCCC[C@@H]2C(=O)O[C@@H](C)[C@H]1NC(=O)[C@@H](NC=O)[C@@H](C)CC ZINC000299847356 KD Annotated Mild O=C(O)CN(Cc1ccccc1)C(=O)C[C@]1(O)[C@@H]2[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@@H]1[C@@H]5[C@](O)(CC(=O)N(CC(=O)O)Cc1ccccc1)[C@H]42 ZINC000299847357 KD Annotated Anodyne C=C1N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N2NCCC[C@@H]2C(=O)C[C@H](CC(C)C)C(=O)N2NCCC[C@@H]2C(=O)O[C@H](C)[C@H]1NC(=O)[C@@H](NC=O)[C@@H](C)CC ZINC000299847359 KD Annotated Mild C=C1N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N2NCCC[C@@H]2C(=O)C[C@H](CC(C)C)C(=O)N2NCCC[C@H]2C(=O)O[C@H](C)[C@H]1NC(=O)[C@@H](NC=O)[C@@H](C)CC ZINC000299847362 KD Annotated Mild O=C(O)CN(Cc1ccccc1)C(=O)C[C@]1(O)[C@@H]2[C@H]3C[C@@H]4[C@@H]2[C@](O)(CC(=O)N(CC(=O)O)Cc2ccccc2)[C@@H]2[C@H]4[C@@H]3[C@H]21 ZINC000299847364 KD Annotated Anodyne O=C(O)CN(Cc1ccccc1)C(=O)C[C@]1(O)[C@H]2[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@@H]1[C@@H]5[C@](O)(CC(=O)N(CC(=O)O)Cc1ccccc1)[C@H]42 ZINC000299847374 KD Annotated Anodyne O=C(O)CN(Cc1ccccc1)C(=O)C[C@]1(O)[C@@H]2[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@@H]1[C@@H]5[C@@](O)(CC(=O)N(CC(=O)O)Cc1ccccc1)[C@H]42 ZINC000299847381 KD Annotated Anodyne COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C[C@H](C)C(F)(F)F)C(=O)O[C@@H]3C[C@@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@H]2O ZINC000299847557 KD Annotated Mild CN(CCBr)[P@@](=O)(OC[C@H]1O[C@@H]([C@H]2C=C(F)C(=O)NC2=O)C[C@@H]1O)Oc1ccc([N+](=O)[O-])o1 ZINC000299847810 KD Annotated Reactive CN(CCBr)[P@](=O)(OC[C@H]1O[C@@H]([C@H]2C=C(F)C(=O)NC2=O)C[C@@H]1O)Oc1ccc([N+](=O)[O-])o1 ZINC000299847812 KD Annotated Reactive 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]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@@]21O)[C@]4(C)CC[C@H]5OC(=O)[C@](C)(O)CC ZINC000299847856 KD Annotated Anodyne O=C(C[C@]1(O)[C@@H]2[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@@H]1[C@@H]5[C@](O)(CC(=O)N[C@H](C(=O)O)c1ccccc1)[C@H]42)N[C@H](C(=O)O)c1ccccc1 ZINC000299848105 KD Annotated Anodyne O=C(C[C@]1(O)[C@@H]2[C@H]3C[C@@H]4[C@@H]2[C@](O)(CC(=O)N[C@H](C(=O)O)c2ccccc2)[C@@H]2[C@H]4[C@@H]3[C@H]21)N[C@H](C(=O)O)c1ccccc1 ZINC000299848109 KD Annotated Anodyne O=C(C[C@]1(O)[C@@H]2[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@@H]1[C@@H]5[C@@](O)(CC(=O)N[C@H](C(=O)O)c1ccccc1)[C@H]42)N[C@H](C(=O)O)c1ccccc1 ZINC000299848112 KD Annotated Anodyne O=C(C[C@]1(O)[C@H]2[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@@H]1[C@@H]5[C@](O)(CC(=O)N[C@H](C(=O)O)c1ccccc1)[C@H]42)N[C@H](C(=O)O)c1ccccc1 ZINC000299848116 KD 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]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@]21O)[C@]4(C)CC[C@H]5OC(=O)[C@](C)(O)CC ZINC000299848247 KD 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]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@]21O)[C@]4(C)CC[C@H]5OC(=O)[C@](C)(O)CC ZINC000299848251 KD 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]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@@]21O)[C@]4(C)CC[C@H]5OC(=O)[C@](C)(O)CC ZINC000299848255 KD 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]4O[C@H](C)C(=O)C=C4N)[C@H](C)O3)[C@@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000299848268 KD 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]4O[C@H](C)C(=O)C=C4N)[C@H](C)O3)[C@@H](C)O2)c2c(O)c3c(c(O)c2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000299848276 KD 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]4O[C@H](C)C(=O)C=C4N)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000299848283 KD 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]4O[C@H](C)C(=O)C=C4N)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000299848289 KD Annotated Mild CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2F)C1)C(=O)c1ccccc1C3=O ZINC000299848864 KD Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2F)C1)C(=O)c1ccccc1C3=O ZINC000299848868 KD Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2F)C1)C(=O)c1ccccc1C3=O ZINC000299848871 KD 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)NC[C@H](O)CO)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 ZINC000299848877 KD Annotated Anodyne CC[C@@]1(O)C[C@@H](O[C@@H]2C[C@H](N3CCOCC3)[C@H](O)[C@@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O ZINC000299848916 KD Annotated Clean CC[C@@]1(O)C[C@@H](O[C@@H]2C[C@H](N3CCOCC3)[C@@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O ZINC000299848917 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000299848959 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1 ZINC000299848963 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@@H](C)O1 ZINC000299848968 KD Annotated Clean C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CBr)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](F)[C@@H](O)[C@H]1O ZINC000299849145 KD Annotated Reactive C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CBr)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](F)[C@@H](O)[C@@H]1O ZINC000299849146 KD Annotated Reactive C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CBr)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](F)[C@H](O)[C@H]1O ZINC000299849148 KD Annotated Reactive C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CBr)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](F)[C@H](O)[C@@H]1O ZINC000299849149 KD Annotated Reactive CCOC(=O)N1CCN([N+]([O-])=NOc2cc(ON=[N+]([O-])N3CCN(C(=O)OCC)CC3)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000299850306 KD Annotated Clean NC1=N[C@@](c2cccc(-c3cncn3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 ZINC000299851185 KD Annotated Anodyne NC1=N[C@](c2cccc(-c3cncn3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 ZINC000299851186 KD Annotated Anodyne CCc1cc2c(cc1CC)CC(N(C[C@H](O)c1ccc(O)c3nc(O)ccc13)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C2 ZINC000299851192 KD Annotated Anodyne COC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)COC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](NC(C)=O)[C@@H](N)[C@H]1F ZINC000299852203 KD Annotated Anodyne C[C@](O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2Cl)cc1)C(F)(F)F ZINC000299853138 KD Annotated Mild C[C@](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2Cl)cc1)C(F)(F)F ZINC000299853139 KD Annotated Mild COc1cc2nccc(N[C@@H](CSSC[C@H](Nc3ccnc4cc(OC)c(C(N)=O)cc34)C(=O)NCC(=O)O)C(=O)O)c2cc1C(N)=O ZINC000299853175 KD Annotated Reactive N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSS[C@@H]1CCN([C@@H](C(=O)C2CC2)c2ccccc2F)C/C1=C/C(=O)O)C(=O)NCC(=O)O ZINC000299853323 KD Annotated Reactive N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSS[C@@H]1CCN([C@H](C(=O)C2CC2)c2ccccc2F)C/C1=C/C(=O)O)C(=O)NCC(=O)O ZINC000299853324 KD Annotated Reactive N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSS[C@H]1CCN([C@@H](C(=O)C2CC2)c2ccccc2F)C/C1=C/C(=O)O)C(=O)NCC(=O)O ZINC000299853325 KD Annotated Reactive N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSS[C@H]1CCN([C@H](C(=O)C2CC2)c2ccccc2F)C/C1=C/C(=O)O)C(=O)NCC(=O)O ZINC000299853326 KD Annotated Reactive C/C(=C\C(=O)C[C@](C)(O)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)C[C@H](O)C(=O)[C@](C)(CO)[C@@H]1C[C@@H]3O ZINC000299854040 KD Annotated Mild C/C(=C\C(=O)C[C@](C)(O)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)C[C@@H](O)C(=O)[C@](C)(CO)[C@@H]1C[C@@H]3O ZINC000299854041 KD Annotated Mild C/C(=C\C(=O)C[C@](C)(O)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)C[C@H](O)C(=O)[C@@](C)(CO)[C@@H]1C[C@@H]3O ZINC000299854042 KD Annotated Mild C/C(=C\C(=O)C[C@](C)(O)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)C[C@@H](O)C(=O)[C@@](C)(CO)[C@@H]1C[C@@H]3O ZINC000299854043 KD Annotated Mild CC(C)(O)[C@@H](CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)SC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)O ZINC000299854227 KD Annotated Anodyne CC(C)(O)[C@H](CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)SC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)O ZINC000299854228 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](OC(C)=O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(OC)cc1 ZINC000299855240 KD Annotated Anodyne O=[N+]([O-])C1=CC([N+](=O)[O-])=C(/N=c2\sc3cc(Cl)ccc3n2-c2c([N+](=O)[O-])cc([N+](=O)[O-])c3no[n+]([O-])c23)C2=[N+]([O-])ON[C@H]12 ZINC000299855488 KD Annotated Bother O=[N+]([O-])C1=CC([N+](=O)[O-])=C(/N=c2\sc3cc(Cl)ccc3n2-c2c([N+](=O)[O-])cc([N+](=O)[O-])c3no[n+]([O-])c23)C2=[N+]([O-])ON[C@@H]12 ZINC000299855490 KD Annotated Bother CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 ZINC000299855721 KD Annotated Mild CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(n2ccc(O)nc2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 ZINC000299855811 KD Annotated Mild COc1ccc2ncc(OC)c(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)[C@@H](O)C3)c2n1 ZINC000299856222 KD Annotated Anodyne O=C(NCCCCN(CCCNC(=O)c1ccc(O)c(O)c1O)C(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O ZINC000299856787 KD Annotated Clean C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@H](O)[C@@H]4[C@@H]([C@@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000299860317 KD Annotated Anodyne O=C(NCCCCN(CCCNC(=O)c1cc(O)c(O)c(O)c1)C(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000299860635 KD Annotated Clean CS(=O)(=O)N1CCC(Nc2nc(-c3cc(C(N)=O)cc(C(F)(F)F)c3)nc(N3CCOCC3)n2)CC1 ZINC000299861211 KD 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(OC(C)=O)C[C@@](C)(O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000299864486 KD Annotated Mild CCCCC[C@H](O[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1OC(C)=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O ZINC000299864682 KD Annotated Clean CCN1C[C@]2(COC)[C@H]3C[C@H](OC)[C@]4([C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)C(=C[C@H](OC)[C@H]24)[C@H]5[C@H]6OC(=O)c2ccc(OC)cc2)[C@H]1O3 ZINC000299865778 KD Annotated Anodyne CC(C)C[C@H](C=NN1CC(=O)NC1=O)NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(OCCN2CCOCC2)cc1 ZINC000299865816 KD Annotated Mild CN(c1nc(-c2cc(C(N)=O)cc(C(F)(F)F)c2)nc(N2CCOCC2)n1)C1CCN(S(C)(=O)=O)CC1 ZINC000299870555 KD Annotated Anodyne CN(CCCC(=O)N1CCOCC1)c1nc(-c2cc(C(N)=O)cc(C(F)(F)F)c2)nc(N2CCOCC2)n1 ZINC000299871423 KD Annotated Anodyne O=C1C(O)=C[C@@]2([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)Oc3c(O)c(O)cc([C@H]4Oc5cc(O)cc(O)c5C[C@H]4O)c3[C@@H]12 ZINC000299871764 KD Annotated Mild Cc1cc2c(nc1C)CCCN2C[C@@H](C)ON=C1[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@H]2[C@H](O)[C@@H]2O[C@H]12 ZINC000299872369 KD Annotated Mild CC[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H]2[C@H](CN3C[C@H](C)CC[C@@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@]12O)[C@]4(C)CC[C@H]5OC(=O)[C@](C)(O)CC ZINC000299872475 KD Annotated Anodyne world 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]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@]12O)[C@]4(C)CC[C@H]5OC(=O)[C@](C)(O)CC ZINC000299872476 KD Annotated Anodyne world 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]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@]12O)[C@]4(C)CC[C@H]5OC(=O)[C@](C)(O)CC ZINC000299872477 KD Annotated Anodyne world 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]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@]12O)[C@]4(C)CC[C@H]5OC(=O)[C@](C)(O)CC ZINC000299872478 KD Annotated Anodyne world C[C@]12CC[C@H](O[C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@@H]3O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000299872503 KD Annotated Anodyne in-man C[C@]12CC[C@H](O[C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@@H]3O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000299872504 KD Annotated Anodyne in-man C[C@]12CC[C@H](O[C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@@H]3O)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000299872505 KD Annotated Anodyne in-man C[C@]12CC[C@H](O[C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@@H]3O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O ZINC000299872506 KD Annotated Anodyne in-man CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3[C@H](O)[C@]12C ZINC000299873721 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3[C@H](O)[C@]12C ZINC000299873722 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3[C@H](O)[C@]12C ZINC000299873723 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3[C@H](O)[C@]12C ZINC000299873724 KD Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000299875155 KD Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000299875156 KD 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)[C@](C)(O)CC)CC[C@@]3(C)[C@@H]5[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4[C@@]21O ZINC000299877843 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](C)C(=O)N2 ZINC000299878311 KD Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC)[C@@](C)(OC)[C@H]2OC)C[C@@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000299879126 KD Annotated Clean COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC)[C@@](C)(OC)[C@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000299879127 KD Annotated Clean CC(=O)O[C@H]1[C@H]2[C@H](C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@@H](O)[C@]31C)OC(=O)[C@H]2CN1CCN(C[C@H]2C(=O)O[C@H]3C[C@@H](C)[C@@H]4[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]4(C)[C@@H](O)[C@@H]32)CC1 ZINC000299880591 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](CN4CCN(C[C@@H]5C(=O)O[C@H]6C[C@H](C)[C@@H]7[C@H](OC(C)=O)C[C@H](O)[C@]7(C)[C@@H](OC(C)=O)[C@@H]65)CC4)[C@H]3[C@H](O)[C@]12C ZINC000299880592 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](CN4CCN(C[C@@H]5C(=O)O[C@H]6C[C@H](C)[C@@H]7[C@H](OC(C)=O)C[C@@H](O)[C@]7(C)[C@@H](OC(C)=O)[C@@H]65)CC4)[C@H]3[C@H](O)[C@]12C ZINC000299880593 KD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H](C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@H]2CN1CCN(C[C@H]2C(=O)O[C@H]3C[C@@H](C)[C@@H]4[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]4(C)[C@@H](O)[C@@H]32)CC1 ZINC000299880594 KD Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN ZINC000299881035 KD Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCN ZINC000299881036 KD Annotated Anodyne CO[C@@H]1[C@H](O[C@@H]2C[C@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)O[C@H](C)[C@@H](OC)[C@@]1(C)OC ZINC000299881167 KD Annotated Clean CC(=O)O[C@H]1[C@H]2[C@H](C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@H]2CN1CCN(C(=O)c2ccccc2)CC1 ZINC000299882367 KD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H](C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@@H]2CN1CCN(C(=O)c2ccccc2)CC1 ZINC000299882368 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OC[C@@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@@]31CO1 ZINC000299882557 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@@]31CO1 ZINC000299882558 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OC[C@@H](O)[C@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@@]31CO1 ZINC000299882559 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@@]31CO1 ZINC000299882560 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](CCCCN)C(=O)N2 ZINC000299882701 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@H](CCCCN)C(=O)N2 ZINC000299882702 KD Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](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 ZINC000299885362 KD Annotated Clean CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@H]2[C@H](OC(=O)[C@@H]3CC[C@@H]4[C@@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@@]43CO3)O[C@@H](C)[C@@H](O)[C@H]2OC(C)=O)[C@H]1O ZINC000299885488 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@H]2[C@H](OC(=O)[C@@H]3CC[C@@H]4[C@@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](C)[C@@H](O)[C@H]2OC(C)=O)[C@H]1O ZINC000299885489 KD Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000299886300 KD Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000299886301 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000299886494 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000299886495 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 ZINC000299887282 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@H](C)SC)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 ZINC000299887283 KD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299887331 KD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299887332 KD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299887333 KD Annotated Anodyne COc1cccc(CO[C@@H]2C[C@H](C(=O)N3CC[C@H](NC(C)=O)C3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 ZINC000299887334 KD Annotated Anodyne CCn1nc(C(=O)NNS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)c2ccccc2c1=O ZINC000003452653 KD Annotated Reactive CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC ZINC000301055127 KD 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](CC=O)C[C@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC ZINC000301055128 KD 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](CC=O)C[C@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000301055129 KD 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](CC=O)C[C@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC ZINC000301055130 KD Annotated Mild CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@H]1[C@@H]([C@@H](O)CO)O[C@H](Nc2ncnc3[nH]cnc23)[C@H](O)[C@@H]1O ZINC000030729565 KD Annotated Anodyne CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H]([C@@H](O)CO)O[C@H](Nc2ncnc3[nH]cnc23)[C@H](O)[C@@H]1O ZINC000030729571 KD Annotated Anodyne CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@H]1[C@@H]([C@@H](O)CO)O[C@H](Nc2ncnc3[nH]cnc23)[C@H](O)[C@H]1O ZINC000030729578 KD Annotated Anodyne CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H]([C@@H](O)CO)O[C@H](Nc2ncnc3[nH]cnc23)[C@H](O)[C@H]1O ZINC000030729582 KD Annotated Anodyne CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1[C@H](O)CO ZINC000030729598 KD Annotated Anodyne in-vitro COC(=O)[C@]12Oc3cc(C)c(-c4c(C)cc5c(c4O)C(O)=C4C(=O)CC[C@@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)CC[C@@H]2O ZINC000306146301 KD Annotated Mild COC(=O)[C@]12Oc3cc(C)c(-c4c(C)cc5c(c4O)C(O)=C4C(=O)CC[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)CC[C@@H]2O ZINC000306146302 KD Annotated Mild COC(=O)[C@]12Oc3cc(C)c(-c4c(C)cc5c(c4O)C(O)=C4C(=O)CC[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)CC[C@H]2O ZINC000306146303 KD Annotated Mild COc1cc(O)c2c(O)c3c(c4c2c1[C@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@]1(O)CC(=O)C(C(N)=O)=C(O)[C@@]1(O)C3=O ZINC000306146317 KD Annotated Mild CC/C(C)=C\CC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]3C[C@H](O)[C@H]12 ZINC000306146410 KD Annotated Anodyne CC/C(C)=C/CC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]3C[C@H](O)[C@H]12 ZINC000306146411 KD Annotated Anodyne CC/C(C)=C\CC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]3C[C@H](O)[C@H]12 ZINC000306146412 KD Annotated Anodyne CC/C(C)=C/CC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]3C[C@H](O)[C@H]12 ZINC000306146413 KD Annotated Anodyne O=C1C(=NNc2ccc(Br)cc2S(=O)(=O)O)[C](S(=O)(=O)O)[CH]C2=C1C(=O)C(=NNc1ccc(Br)cc1S(=O)(=O)O)[C](S(=O)(=O)O)[CH]2 ZINC000306146486 KD Annotated Mild CC(=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(O)cccc1C3=O ZINC000306147453 KD Annotated Clean CC(=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(O)cccc1C3=O ZINC000306147454 KD Annotated Clean CC(=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(O)cccc1C3=O ZINC000306147455 KD Annotated Clean CC(=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(O)cccc1C3=O ZINC000306147456 KD Annotated Clean CC[C@H](C)[C@H](NC(=O)[C@H]([C@H](C)CC)N(C)C(C)=O)C(=O)NC(=O)[C@H](N[C@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O ZINC000306147503 KD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]([C@H](C)CC)N(C)C(C)=O)C(=O)NC(=O)[C@H](N[C@H](CC(C)C)C(=O)[C@]1(C)CO1)[C@H](C)O ZINC000306147504 KD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]([C@H](C)CC)N(C)C(C)=O)C(=O)NC(=O)[C@H](N[C@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@H](C)O ZINC000306147505 KD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]([C@H](C)CC)N(C)C(C)=O)C(=O)NC(=O)[C@H](N[C@H](CC(C)C)C(=O)[C@]1(C)CO1)[C@@H](C)O ZINC000306147506 KD Annotated Anodyne Cn1cnc(Sc2c(O)cc(O)c3c2C[C@H](C(=O)O)N[C@@H]3Cc2ccc(O)cc2)c1C[C@H](N)C(=O)O ZINC000031502111 KD Annotated Clean CS[C@@H]1NC(c2ccccc2)=C(C#N)C(=O)N1[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000031853056 KD Annotated Reactive CS[C@H]1NC(c2ccccc2)=C(C#N)C(=O)N1[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000031853058 KD Annotated Reactive CS[C@@H]1NC(c2ccccc2)=C(C#N)C(=O)N1[C@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000031853061 KD Annotated Reactive CS[C@H]1NC(c2ccccc2)=C(C#N)C(=O)N1[C@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000031853064 KD Annotated Reactive N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCN1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1 ZINC000031862559 KD Annotated Reactive CCOC(=O)[C@H](C)OC(=O)[C@@](C)(NC(=O)c1ccccc1C(=O)OC)[C@@H]1NC=C(C(=O)OC)CS1 ZINC000032068845 KD Annotated Anodyne CC/N=C(/O)[C@@H]1O[C@H](n2cnc3c(N)nc(NCCc4ccc(CC/C(O)=N/CC/N=C(/O)Cc5ccc(N)cc5)cc4)nc32)[C@H](O)[C@@H]1O ZINC000328577360 KD Annotated Mild CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](OCc3ccccc3)[C@@H]3O[C@@H](c4ccccc4)OC[C@H]3O[C@H]2O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000334164146 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]2OCc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000334164147 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](OCc3ccccc3)[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@H]2O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000334164148 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]2OCc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000334164149 KD Annotated Anodyne CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1 ZINC000033833261 KD Annotated Anodyne CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000033833262 KD Annotated Anodyne in-man endogenous COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1 ZINC000033913359 KD Annotated Clean COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN([C@@H]3CN4CCC3CC4)CC2)c(C)c1 ZINC000033991999 KD Annotated Anodyne O=CN(O)[C@@H](CCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(OCC(F)(F)F)cn2)CC1 ZINC000034608627 KD Annotated Anodyne COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)OC[C@H](O)CO)OC3=O ZINC000034653416 KD Annotated Anodyne Cc1cc2cc(N/C(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(/C#N)C(=O)NC(N)=O)ccc2o1 ZINC000034689206 KD Annotated Reactive C[C@@H](C(=O)N1C[C@@H]2CNC[C@@H](C2)C1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000034689226 KD Annotated Anodyne CNC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1 ZINC000034820933 KD Annotated Anodyne CN(C)C(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1 ZINC000034820935 KD Annotated Anodyne CCS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 ZINC000034843800 KD Annotated Anodyne CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)N[C@@H](C)C(=O)OCC ZINC000034893919 KD Annotated Anodyne in-man CS(=O)(=O)/N=C(\O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000003648847 KD Annotated Mild CCCCS(=O)(=O)N[C@H](CCCc1ccc2[nH]c(=O)n(CCC3CCNCC3)c(=O)c2c1)C(=O)O ZINC000003838360 KD Annotated Anodyne CCCCS(=O)(=O)N[C@H](CC#Cc1ccc2c(c1)c(=O)n(CCC1CCNCC1)c(=O)n2Cc1ccncc1)C(=O)O ZINC000003841641 KD Annotated Mild CCOC(=O)c1c(C)cc2nc(COC(=O)NCCO)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C ZINC000003842227 KD Annotated Anodyne CCCCS(=O)(=O)N[C@H](CCCc1ccc2c(c1)c(=O)n(CCC1CCNCC1)c(=O)n2C)C(=O)O ZINC000003842592 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(cc3c(c1O)[C@H](O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1)C[C@](O)(C(C)=O)C3)C2=O ZINC000003870552 KD Annotated Clean in-vitro COc1cccc2c1C(=O)c1c(cc3c(c1O)[C@H](O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1)C[C@](O)(C(C)=O)C3)C2=O ZINC000003870553 KD Annotated Clean in-vitro COc1cccc2c1C(=O)c1c(cc3c(c1O)[C@H](O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1)C[C@](O)(C(C)=O)C3)C2=O ZINC000003870554 KD Annotated Clean in-vitro COc1cccc2c1C(=O)c1c(cc3c(c1O)[C@H](O[C@H]1C[C@@H](N)[C@H](O)[C@H](C)O1)C[C@](O)(C(C)=O)C3)C2=O ZINC000003870555 KD Annotated Clean in-vitro CCCCOC(=O)[C@@H](O)[C@@H](NC(=O)c1ccc2n1C(=O)CN(S(=O)(=O)Cc1ccccc1)C2)C1CCC(N)CC1 ZINC000003871662 KD Annotated Anodyne Cc1nc(/N=N\c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O ZINC000003874721 KD Annotated Clean C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(C4CC4)c4cc(N5CCNCC5)c(F)cc4c3=O)S[C@H]12 ZINC000003914921 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1 ZINC000003915359 KD Annotated Clean CCCCC[C@@H](CC(=O)NO)C(=O)N1NCCC[C@H]1C(=O)N[C@H](c1ccn2[n+]1[C@H](C(=O)O)CCC2)[C@H](C)CC ZINC000003915425 KD Annotated Mild CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2c(s1)CCN(CCC1CCNCC1)C2=O)C(=O)O ZINC000003915929 KD Annotated Anodyne CCCCS(=O)(=O)N[C@@H](CNC(=O)c1csc2c1C(=O)N(CCC1CCNCC1)CC2)C(=O)O ZINC000003915935 KD Annotated Anodyne O=C(NCc1ccccc1)N[C@@H](CNC(=O)c1cc2c(s1)CCN(CCC1CCNCC1)C2=O)C(=O)O ZINC000003915942 KD Annotated Anodyne COc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(O[C@@H]4O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(C)c3O2)cc1 ZINC000003915999 KD Annotated Anodyne Cc1c(O)c2c(c(C)c1O[C@@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O[C@H](c1ccccc1)CC2=O ZINC000003916001 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCC(=O)O)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1F ZINC000003917388 KD Annotated Clean investigational C=CCNC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 ZINC000003919596 KD Annotated Mild CS(=O)(=O)c1ccc2c(c1)SC1=NS(=O)(=O)C(C(=O)CS(=O)(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)=C(O)N12 ZINC000003923796 KD Annotated Mild NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCC/C=N/O ZINC000003923873 KD Annotated Mild in-vitro C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)S[C@H]12 ZINC000003926198 KD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)C[C@H]12 ZINC000003927284 KD Annotated Anodyne CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O)C(=O)CCCC1CCNCC1 ZINC000003935628 KD Annotated Anodyne C[C@@H]1OC(c2cccc(O)c2O)=N[C@H]1C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O ZINC000003936137 KD Annotated Clean C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O ZINC000003936138 KD Annotated Clean in-vitro 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](C)C(=O)O[C@H](C)C(=O)N1C ZINC000003938026 KD Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N4CC4)[C@H](OS(C)(=O)=O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000003938759 KD Annotated Mild investigational C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(N)=O)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000003938850 KD Annotated Mild O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@@H](O)CN2)c1)c1cc(Cl)cc(Br)c1O ZINC000003941808 KD Annotated Clean O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@@H](O)CN2)c1)c1cc(Cl)cc(Cl)c1O ZINC000003941809 KD Annotated Clean O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@@H](O)CN2)c1)c1cc(Cl)cc(I)c1O ZINC000003941810 KD Annotated Clean CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@@H]1O[C@@H]1CCCc1ccccc1 ZINC000003946250 KD Annotated Reactive CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@H]1O[C@H]1CCCc1ccccc1 ZINC000003946261 KD Annotated Reactive CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(OC(=O)NC(=O)CCl)C(C)C ZINC000003946264 KD Annotated Reactive CC(C)(C)NS(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000003959558 KD Annotated Anodyne C[C@H]1C(CN2c3cccc4c(CC[N+]56CC[N+](CCCO)(CC5)CC6)ccc(c34)S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000003960072 KD Annotated Bother O=C(N/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]3CC[C@@H]12)OCc1ccccc1 ZINC000003965672 KD Annotated Reactive CC(=O)N[C@@H](Cc1ccc(P(=O)(O)O)c(P(=O)(O)O)c1)C(=O)N[C@H]1CCCCc2cc(OCC3CCCCC3)c(C(N)=O)cc21 ZINC000003976478 KD Annotated Anodyne in-vitro CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NC[C@@H](F)CN3)c2)CC1)C(=O)O ZINC000003988242 KD Annotated Anodyne COc1cc2c3c(n(CCCN4CCN(CCO)CC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000035064651 KD Annotated Clean CCCCCC[C@H]1C(=O)N[C@](C(=O)SC[C@H](NC(C)=O)C(=O)OC)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O ZINC000035259371 KD Annotated Anodyne CCOC(=O)CN1CCN(c2ccnc(-n3ccnc3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000035270698 KD Annotated Anodyne CO[C@@H]1[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@@](C)(O)[C@H]2OC)O[C@H](C)[C@H](OC)[C@@H]1OC ZINC000036089076 KD Annotated Clean CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@@](C)(O)[C@H]2OC)[C@@H](OC)[C@H]1OC ZINC000036089079 KD Annotated Clean CO[C@@H]1[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@@](C)(O)[C@H]2OC)O[C@H](C)[C@@H](OC)[C@@H]1OC ZINC000036089082 KD Annotated Clean CO[C@@H]1[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)[C@@](C)(O)[C@H]2OC)O[C@@H](C)[C@@H](OC)[C@@H]1OC ZINC000036089085 KD Annotated Clean NCCCNCCO[C@H]1[C@H](O)[C@@H](OCSc2ccnc3cc(C(F)(F)F)ccc23)[C@H](N)C[C@H]1N ZINC000036176773 KD Annotated Anodyne NCCCNCCO[C@H]1[C@H](O)[C@@H](OCSc2ccnc3cc(C(F)(F)F)ccc23)[C@@H](N)C[C@H]1N ZINC000036176777 KD Annotated Anodyne NCCCNCCO[C@@H]1[C@H](N)C[C@@H](N)[C@H](OCSc2ccnc3cc(C(F)(F)F)ccc23)[C@@H]1O ZINC000036176782 KD Annotated Anodyne NCCCNCCO[C@@H]1[C@H](N)C[C@H](N)[C@H](OCSc2ccnc3cc(C(F)(F)F)ccc23)[C@@H]1O ZINC000036176785 KD Annotated Anodyne NCCCNCCO[C@@H]1[C@@H](OCSc2ccnc3cc(C(F)(F)F)ccc23)[C@H](N)C[C@@H](N)[C@H]1O ZINC000036176788 KD Annotated Anodyne NCCCNCCO[C@@H]1[C@@H](OCSc2ccnc3cc(C(F)(F)F)ccc23)[C@@H](N)C[C@@H](N)[C@H]1O ZINC000036176791 KD Annotated Anodyne NCCCNCCO[C@H]1[C@@H](OCSc2ccnc3cc(C(F)(F)F)ccc23)[C@H](N)C[C@@H](N)[C@H]1O ZINC000036176795 KD Annotated Anodyne NCCCNCCO[C@H]1[C@@H](OCSc2ccnc3cc(C(F)(F)F)ccc23)[C@@H](N)C[C@@H](N)[C@H]1O ZINC000036176799 KD Annotated Anodyne CCOC(=O)[C@H]1[C@H](C(=O)OCC)N1C(=O)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1 ZINC000036178688 KD Annotated Anodyne CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)N1C(=O)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1 ZINC000036178710 KD Annotated Anodyne COC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)(Cc1cccc(NS(=O)(=O)O)c1)C(=O)OC ZINC000036179146 KD Annotated Anodyne COC(=O)C(CCCS(=O)(=O)c1nnnn1-c1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC ZINC000036179198 KD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)NC(=O)[C@@H](N[C@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O ZINC000036184902 KD Annotated Anodyne CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 ZINC000036296040 KD Annotated Anodyne CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 ZINC000036296045 KD Annotated Anodyne CC(=O)N1CC[C@H](c2ccc(O)cc2)[C@@H]1C(=O)N[C@H]1CSCC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O ZINC000036311096 KD Annotated Anodyne CC(=O)N1CC[C@@H](c2ccc(O)cc2)[C@@H]1C(=O)N[C@H]1CSCC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O ZINC000036311098 KD Annotated Anodyne CC(=O)N1CC[C@H](c2ccc(O)cc2)[C@H]1C(=O)N[C@H]1CSCC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O ZINC000036311100 KD Annotated Anodyne CC(=O)N1CC[C@@H](c2ccc(O)cc2)[C@H]1C(=O)N[C@H]1CSCC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O ZINC000036311102 KD Annotated Anodyne COc1ccc(O[C@H]2C[C@H](C(=O)N[C@H](CCSC)C(=O)O)N(C/C=C\[C@@H](N)CS)C2)cc1OC ZINC000036330445 KD Annotated Mild COc1ccc(O[C@H]2C[C@H](C(=O)N[C@H](CCSC)C(=O)O)N(C/C=C/[C@@H](N)CS)C2)cc1OC ZINC000036330446 KD Annotated Mild O=C(NCC[C@@H](CNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O ZINC000036374589 KD Annotated Clean COCCCNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1 ZINC000036375599 KD Annotated Anodyne O=C(N1CCOCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1 ZINC000036375900 KD Annotated Anodyne C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCCN)[C@@H](c3ccc(O)cc3)N2C1=O ZINC000036376781 KD Annotated Bother COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC2CCCC2)C3=N1 ZINC000036381582 KD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NC(C)(C)C)C3=N1 ZINC000036381589 KD Annotated Clean CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccc(OC)cc4[C@]23C[C@H]1C(=O)OC ZINC000036381590 KD Annotated Clean CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(N3CCOCC3=O)cc2)C1 ZINC000036412067 KD Annotated Anodyne CN(C)CCNC(=O)c1cc(Br)c2c(c1)NC(=O)/C2=N\NC(=O)Cc1ccc2c(c1)CCO2 ZINC000036477640 KD Annotated Reactive CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C\CS[C@H]2CCCN[C@H]2C(=O)N[C@@H](C)C(=O)N1 ZINC000036760033 KD Annotated Anodyne C[C@H]1C=CC(c2nn(C3=CCCC(C(=O)NCc4ccc(P(=O)(O)O)c(P(=O)(O)O)c4)=C3)c3ncnc(N)c23)=CC1 ZINC000037858190 KD Annotated Anodyne C[C@@H]1C=CC(c2nn(C3=CCCC(C(=O)NCc4ccc(P(=O)(O)O)c(P(=O)(O)O)c4)=C3)c3ncnc(N)c23)=CC1 ZINC000037858191 KD Annotated Anodyne CC(=O)OCON[N+](=O)N(C)CCOC(=O)/C(=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1 ZINC000377803804 KD Annotated Anodyne COc1ccc(/C(=C\c2ccc(S(C)(=O)=O)cc2)C(=O)OCCN(C)[N+](=O)NOCOC(C)=O)cc1 ZINC000377806649 KD Annotated Anodyne Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(OCCC#N)OC[C@H]3C=C[C@H](n4cc(C)c(O)nc4=O)O3)O2)c(=O)nc1O ZINC000377811082 KD Annotated Mild Cc1cn([C@@H]2C=C[C@H](CO[P@@](=O)(OCCC#N)OC[C@@H]3C=C[C@H](n4cc(C)c(O)nc4=O)O3)O2)c(=O)nc1O ZINC000377811083 KD Annotated Mild Cc1cn([C@@H]2C=C[C@@H](CO[P@](=O)(OCCC#N)OC[C@H]3C=C[C@@H](n4cc(C)c(O)nc4=O)O3)O2)c(=O)nc1O ZINC000377811084 KD Annotated Mild CC(=O)OCON[N+](=O)N1CCC[C@@H]1C(=O)OCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1 ZINC000377811410 KD Annotated Anodyne Cc1c2ccn(C)cc2c(C)c2c3c(nc12)C=CC(=O)[C@]31O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(O)nc(N)nc43)[C@@H]2O1 ZINC000377819937 KD Annotated Mild Cc1c2ccn(C)cc2c(C)c2c3c(nc12)C=CC(=O)[C@]31O[C@@H]2[C@@H](CO)O[C@@H](n3ccc(O)nc3=O)[C@@H]2O1 ZINC000377819952 KD Annotated Mild Cc1c2ccn(C)cc2c(C)c2c3c(nc12)C=CC(=O)[C@]31O[C@@H]2[C@@H](CO)O[C@@H](n3ncc(O)nc3=O)[C@@H]2O1 ZINC000377819957 KD Annotated Mild Cc1c2ccn(C)cc2c(C)c2c3c(nc12)C=CC(=O)[C@]31O[C@@H]2[C@@H](CO)O[C@@H](n3ccc(=N)nc3O)[C@@H]2O1 ZINC000377819962 KD Annotated Mild Cc1ccc(NC(=O)C(CC(=O)c2cn(O)c3ccccc3[n+]2=O)=NNC(=O)C[n+]2ccccc2)cc1 ZINC000377841274 KD Annotated Reactive CCC[C@@H](OC(=O)CON[N+](=O)N1CCOCC1)C1=CC(=C(Br)Br)OC1=O ZINC000377848792 KD Annotated Anodyne CCC[C@H](OC(=O)CON[N+](=O)N1CCOCC1)C1=CC(=C(Br)Br)OC1=O ZINC000377848793 KD Annotated Anodyne CCC[C@@H](OC(=O)CCC(=O)N1CCN([N+](=O)NOC)CC1)C1=CC(=C(Br)Br)OC1=O ZINC000377848794 KD Annotated Anodyne CCC[C@H](OC(=O)CCC(=O)N1CCN([N+](=O)NOC)CC1)C1=CC(=C(Br)Br)OC1=O ZINC000377848795 KD Annotated Anodyne N[C@H]1C(=O)OC[C@H]1[N+](O)=C1C=CC(=NC(=S)NNC(=O)Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)C=C1 ZINC000379420244 KD Annotated Reactive N[C@@H]1C(=O)OC[C@H]1[N+](O)=C1C=CC(=NC(=S)NNC(=O)Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)C=C1 ZINC000379420245 KD Annotated Reactive N[C@H]1C(=O)OC[C@@H]1[N+](O)=C1C=CC(=NC(=S)NNC(=O)Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)C=C1 ZINC000379420246 KD Annotated Reactive N[C@@H]1C(=O)OC[C@@H]1[N+](O)=C1C=CC(=NC(=S)NNC(=O)Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)C=C1 ZINC000379420247 KD Annotated Reactive CC(C)[C@H](NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]21 ZINC000038139485 KD Annotated Anodyne in-man endogenous CC(C)[C@H](NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21 ZINC000038139486 KD Annotated Anodyne in-man endogenous CCC[C@H](O)/C(=C/C1=C(C(=O)C[C@@H](CC(=O)O)OC(N)=O)C(=O)c2cccc(O)c2C1=O)C[C@@H](C(=O)O)[N+](C)(C)C ZINC000038139535 KD Annotated Mild CCC[C@@H](O)/C(=C/C1=C(C(=O)C[C@@H](CC(=O)O)OC(N)=O)C(=O)c2cccc(O)c2C1=O)C[C@@H](C(=O)O)[N+](C)(C)C ZINC000038139536 KD Annotated Mild CCC[C@H](O)/C(=C/C1=C(C(=O)C[C@H](CC(=O)O)OC(N)=O)C(=O)c2cccc(O)c2C1=O)C[C@@H](C(=O)O)[N+](C)(C)C ZINC000038139537 KD Annotated Mild CCC[C@@H](O)/C(=C/C1=C(C(=O)C[C@H](CC(=O)O)OC(N)=O)C(=O)c2cccc(O)c2C1=O)C[C@@H](C(=O)O)[N+](C)(C)C ZINC000038139538 KD Annotated Mild C[C@@H]1CCOC(=O)/C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000038139548 KD Annotated Anodyne Cc1cc2c(nc1C)CCCN2C[C@@H](C)O/N=C1/[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@H]2[C@H](O)[C@@H]2O[C@H]12 ZINC000038139937 KD Annotated Mild CCCn1nc(C(=O)NNC(=O)c2cc(S(=O)(=O)NC)ccc2Br)c2ccccc2c1=O ZINC000038140793 KD Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NCCBr)C3=N1 ZINC000038142207 KD Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NCCBr)C3=N1 ZINC000038142215 KD Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NCCBr)C3=N1 ZINC000038142217 KD Annotated Reactive C#CCCOC(=O)N1C2=NC3=C(C(=O)N(Cc4ccc5c(c4)OCO5)C3=O)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1CO ZINC000038142302 KD Annotated Mild CCN(CC)CCCN1C(=O)C2=C(C1=O)[C@H]1N(C)c3ccccc3[C@@]13C[C@@H](CO)N(C(=O)CCC(=O)OC)C3=N2 ZINC000038142309 KD Annotated Anodyne CCN(CC)CCCN1C(=O)C2=C(C1=O)[C@@H]1N(C)c3ccccc3[C@@]13C[C@@H](CO)N(C(=O)CCC(=O)OC)C3=N2 ZINC000038142310 KD Annotated Anodyne COC(=O)CCC(=O)N1C2=NC3=C(C(=O)N(Cc4ccc5c(c4)OCO5)C3=O)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1CO ZINC000038142312 KD Annotated Anodyne COC(=O)CCC(=O)N1C2=NC3=C(C(=O)N(Cc4ccc5c(c4)OCO5)C3=O)[C@H]3N(C)c4ccccc4[C@]23C[C@H]1CO ZINC000038142313 KD Annotated Anodyne N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCN1CCN(CCCNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1 ZINC000038142796 KD Annotated Reactive CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C\CS[C@@H]2CCCN[C@@H]2C(=O)N[C@@H](C)C(=O)N1 ZINC000038143434 KD Annotated Anodyne CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H]2CC[C@H](CO)[C@@H]12 ZINC000038143665 KD Annotated Anodyne O=C(NCCN1CCOCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1 ZINC000038143978 KD Annotated Anodyne CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCCN(C)C)[C@@H](c3cccc(OCCO)c3)N2C1=O ZINC000038144459 KD Annotated Anodyne NCCCCCCNC(=O)[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@H]1c1cccc(OCCO)c1 ZINC000038144461 KD Annotated Anodyne CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCc3ccc(F)cc3)[C@H](c3cccc(OCCO)c3)N2C1=O ZINC000038144477 KD Annotated Anodyne NCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@@H]1c1cccc(OCCO)c1 ZINC000038144494 KD Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCNC(=O)CS)[C@@H](c3cccc(OCCO)c3)N2C1=O ZINC000038144503 KD Annotated Mild CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCc3ccc(F)cc3)[C@H](c3ccc(O)cc3)N2C1=O ZINC000038144508 KD Annotated Anodyne CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCCNC(=O)CS)[C@@H](c3ccc(O)cc3)N2C1=O ZINC000038144519 KD Annotated Mild COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)o1)N1C(=O)CN(CC3CC3)C(=O)[C@@]21Cc1ccccc1 ZINC000038145422 KD Annotated Anodyne COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](/C=C/c1ccccc1)N1C(=O)CN(CC3CC3)C(=O)[C@@]21Cc1ccccc1 ZINC000038145424 KD Annotated Anodyne COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)o1)N1C(=O)CN(Cc3ccccn3)C(=O)[C@@]21Cc1ccccc1 ZINC000038145430 KD Annotated Anodyne CCn1c(=O)c(C(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(N)n(Cc2ccccc2)c1=O ZINC000038146212 KD 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(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000038147305 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N\O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000038147446 KD Annotated Mild COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccc6c(c5)OCO6)C(=O)[C@H]4CC[C@@H]23)cc1 ZINC000038149201 KD Annotated Reactive O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@@H]12)OCc1ccccc1 ZINC000038149202 KD Annotated Reactive COc1ccc(COC(=O)N/N=C2\C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]2C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]32)cc1 ZINC000038149205 KD Annotated Reactive COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C[C@@H]5CCCO5)C(=O)[C@H]4CC[C@@H]23)cc1 ZINC000038149209 KD Annotated Reactive COC1=CC(=O)c2ncnc(NCCCN(C)CCCNc3ncnc4c3C(=O)C(OC)=CC4=O)c2C1=O ZINC000038152163 KD Annotated Mild CN1c2cccnc2N(C)c2nc(CNCCNCCNCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152858 KD Annotated Clean CN1c2cccnc2N(C)c2nc(CNCCNCCNCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152861 KD Annotated Clean C/C=C(/C)C(=O)OC1=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)/C(C)=C\C)[C@H]4[C@]5(C(=O)OC)OC[C@@]43[C@H]([C@@H](O)[C@@H]5O)[C@@]2(C)CC1=O ZINC000038153558 KD Annotated Mild C/C=C(\C)C(=O)OC1=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)/C(C)=C/C)[C@H]4[C@]5(C(=O)OC)OC[C@@]43[C@H]([C@@H](O)[C@@H]5O)[C@@]2(C)CC1=O ZINC000038153559 KD Annotated Mild O=C(NCCCN1CCOCC1)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCCN1CCOCC1 ZINC000038153741 KD Annotated Anodyne CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(C2=C(O)C(=O)CCC2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C ZINC000038159151 KD Annotated Mild COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN([C@H]3CN4CCC3CC4)CC2)c(C)c1 ZINC000038324294 KD Annotated Anodyne O=CN(O)[C@@H](CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(Br)cn2)CC1 ZINC000038456860 KD Annotated Anodyne COC(=O)Cn1c(=O)n(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)c2cc(C)cc(C)c21 ZINC000038519941 KD Annotated Anodyne COc1ccc2ncc(F)c(CCN3CC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CS5)[C@H](O)C3)c2n1 ZINC000038522382 KD Annotated Anodyne COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1OC(=O)[C@@](O)(CCC(C)C)[C@H](O)C(=O)O)OCO4 ZINC000038579091 KD Annotated Anodyne CO[C@H]1OC(=O)C=C1[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@@H]1[C@@]24COC(=O)C[C@@H]2OC(C)(C)[C@@H]4CC(=O)[C@]13C ZINC000038913479 KD Annotated Anodyne COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000004019742 KD Annotated Anodyne COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)N4CCC(C(N)=O)(N5CCCCC5)CC4)cc3)c(=O)c2cc1OC ZINC000004019807 KD Annotated Anodyne CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCN2CCOCC2)cc1 ZINC000004039257 KD Annotated Bother CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCN2CCOCC2)cc1 ZINC000004039259 KD Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOCCO)c([N+](=O)[O-])cc1OC ZINC000004039674 KD Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCOCCO)c([N+](=O)[O-])cc1OC ZINC000004039675 KD Annotated Bother COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOCCO)c([N+](=O)[O-])cc1OC ZINC000004039679 KD Annotated Bother COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCOCCO)c([N+](=O)[O-])cc1OC ZINC000004039681 KD Annotated Bother C[C@@H]1OC(c2cccc(O)c2O)=N[C@H]1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@H]1N=C(c2cccc(O)c2O)O[C@@H]1C ZINC000004097259 KD Annotated Clean in-vitro Cc1cc2c(c(O)c1C(=O)N[C@@H](C)C(=O)O)-c1c(cc3c(c1O)C(=O)c1cc(O)cc(O)c1C3=O)[C@H](O)[C@H]2O ZINC000004097263 KD Annotated Clean in-vitro Cc1cc2c(c(O)c1C(=O)N[C@H](C)C(=O)O)-c1c(cc3c(c1O)C(=O)c1cc(O)cc(O)c1C3=O)[C@H](O)[C@H]2O ZINC000004097264 KD Annotated Clean in-vitro COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@@H](C)C(=O)O)c1O)[C@H](O)[C@H]3O)C2=O ZINC000004097265 KD Annotated Clean in-vitro COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@H](C)C(=O)O)c1O)[C@H](O)[C@H]3O)C2=O ZINC000004097266 KD Annotated Clean in-vitro Cc1cc2c(c(O)c1C(=O)N[C@@H](C)C(=O)O)-c1c(O)c3c(c(O)c1[C@H](O)[C@H]2O)C(=O)c1c(O)cc(O)cc1C3=O ZINC000004097267 KD Annotated Clean in-vitro Cc1cc2c(c(O)c1C(=O)N[C@H](C)C(=O)O)-c1c(O)c3c(c(O)c1[C@H](O)[C@H]2O)C(=O)c1c(O)cc(O)cc1C3=O ZINC000004097268 KD Annotated Clean in-vitro COc1c2c(c(O)c3c1[C@H](O)[C@@H](O)c1cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(O)c1-3)C(=O)c1cc(O)cc(O)c1C2=O ZINC000004097269 KD Annotated Clean in-vitro COc1c2c(c(O)c3c1[C@H](O)[C@@H](O)c1cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c1-3)C(=O)c1cc(O)cc(O)c1C2=O ZINC000004097270 KD Annotated Clean in-vitro COc1cc(O)c2c(c1)C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H](O)[C@@H](O)c1cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(O)c1-3 ZINC000004097271 KD Annotated Clean in-vitro COc1cc(O)c2c(c1)C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H](O)[C@@H](O)c1cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c1-3 ZINC000004097272 KD Annotated Clean in-vitro COc1cc(O)c2c(c1)C(=O)c1c(O)c3c(c(OC)c1C2=O)[C@H](O)[C@@H](O)c1cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(O)c1-3 ZINC000004097273 KD Annotated Clean in-vitro COc1cc(O)c2c(c1)C(=O)c1c(O)c3c(c(OC)c1C2=O)[C@H](O)[C@@H](O)c1cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c1-3 ZINC000004097274 KD Annotated Clean in-vitro COc1cc(/C=C/C(=O)NCCCCNC(=N)N)cc2c1O[C@@H](c1ccc(O)cc1)[C@@H]2C(=O)NCCCCNC(=N)N ZINC000004097515 KD Annotated Anodyne in-vitro biogenic C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](OC(C)=O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(=C/C)COC(=O)/C(=C/C)CO)[C@@H]12 ZINC000004098187 KD Annotated Mild in-vitro biogenic CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000004165387 KD Annotated Clean in-vitro NC(=O)C1(N2CCCCC2)CCN(C(=O)CCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)CC1 ZINC000004176589 KD Annotated Anodyne CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C)c2c1=O ZINC000004177274 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](I)[C@H](C)O1 ZINC000004214692 KD Annotated Reactive in-vitro 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)C2)C1)C(=O)c1c(O)cccc1C3=O ZINC000004215208 KD Annotated Clean in-man COCCCn1c(=O)/c(=C\c2cccc(OC)c2OC)s/c1=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1 ZINC000004465447 KD Annotated Mild COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NC/C=C\c1c[nH]c(N)n1)=NO2 ZINC000040392494 KD Annotated Anodyne CNC(=O)c1cc2c(NCCNCCO)c3c(c(NCCNCCO)c2s1)C(=O)c1ccccc1C3=O ZINC000040394258 KD Annotated Clean CS[C@@]1(CO)C(=O)N2[C@H]3Nc4ccccc4[C@@]3(c3c[nH]c4ccccc34)[C@H](O)[C@]2(SC)C(=O)N1C ZINC000040422085 KD Annotated Anodyne COC(=O)[C@H](C)n1c(=O)n(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)c2cc(C)cc(C)c21 ZINC000040423929 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@@H]1O)[C@]2(C)[C@]31CO1 ZINC000040449715 KD Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(I)cc2)c2ncn([C@@H]3C[C@H](O)[C@H](O)O3)c2n1 ZINC000040461533 KD Annotated Anodyne CC(=O)Nc1nc(OCc2ccc(I)cc2)c2ncn([C@@H]3C[C@@H](O)[C@H](O)O3)c2n1 ZINC000040461535 KD Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C(C)=O)cc1 ZINC000040488816 KD Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C(C)=O)cc1 ZINC000040488818 KD Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C(C)=O)cc1 ZINC000040488820 KD Annotated Anodyne O=[N+]([O-])c1ccc(S(=O)(=O)/N=C2\NCCN2C(=S)SN2CCn3c2nsc3=S)cc1 ZINC000040566758 KD Annotated Mild CC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)c2c(O)c3c(c(O)c2C1(C)C)C(=O)c1ccccc1C3=O ZINC000040608876 KD Annotated Clean CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O ZINC000040662877 KD Annotated Clean CO[C@@H]1[C@H](N)C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@@H]1C ZINC000040688965 KD Annotated Clean CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H]1N ZINC000040688966 KD Annotated Clean COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc([N+](=O)[O-])cc1 ZINC000040712305 KD Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc([N+](=O)[O-])cc1 ZINC000040712308 KD Annotated Bother COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc([N+](=O)[O-])cc1 ZINC000040712311 KD Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C#N)cc1 ZINC000040712821 KD Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C#N)cc1 ZINC000040712823 KD Annotated Mild COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C#N)cc1 ZINC000040712825 KD Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(C(C)=O)c1 ZINC000040718627 KD Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(C(C)=O)c1 ZINC000040718629 KD Annotated Anodyne COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](Cn2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(C(C)=O)c1 ZINC000040718631 KD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(C(=O)O)o4)CC3)c(F)c2)C(=O)O1 ZINC000040762805 KD Annotated Anodyne COc1ccc(O)c2c1C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@H]1C[C@](C)(N(C)C)[C@@H](O)[C@@H](C)O1)[C@@H](OC)[C@](C)(O)[C@H]3O ZINC000040785325 KD Annotated Clean in-vitro COc1ccc(O)c2c1C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@H]1C[C@](C)(N(C)C)[C@@H](O)[C@H](C)O1)[C@@H](OC)[C@](C)(O)[C@H]3O ZINC000040785326 KD Annotated Clean in-vitro COc1ccc(O)c2c1C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@H]1C[C@](C)(N(C)C)[C@H](O)[C@@H](C)O1)[C@@H](OC)[C@](C)(O)[C@H]3O ZINC000040785327 KD Annotated Clean in-vitro COc1ccc(O)c2c1C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@H]1C[C@](C)(N(C)C)[C@H](O)[C@H](C)O1)[C@@H](OC)[C@](C)(O)[C@H]3O ZINC000040785328 KD Annotated Clean in-vitro CCN(CC)C(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000040847292 KD Annotated Clean Cn1cncc1CN1C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2nccn2C)C[C@@H]2CC(C#N)=CC=C21 ZINC000040848179 KD Annotated Reactive Cn1cncc1CN1C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2nccn2C)C[C@@H]2CC(C#N)=CC=C21 ZINC000040848180 KD Annotated Reactive CCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000040848265 KD Annotated Clean CN(C)C(=O)/C(C#N)=C(\Nc1cccc2c(C#N)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O ZINC000040863652 KD Annotated Reactive CCN(CC)c1nc(C)c2nc(SCC(=O)NCCCN)n(CCNc3ncnc4[nH]cnc34)c2n1 ZINC000040867212 KD Annotated Anodyne CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC([C@@H](O)[C@@H](O)CCCCc3ccccc3)=C(C)C2=O)[C@H]1O ZINC000040878036 KD Annotated Mild CCOC(=O)C#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@@H]4CCCO4)CC3)O2)nn1 ZINC000040934389 KD Annotated Mild CCOC(=O)C#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@H]4CCCO4)CC3)O2)nn1 ZINC000040934391 KD Annotated Mild CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC([C@@H](O)[C@@H](O)/C=C/CCc3ccccc3)=C(C)C2=O)[C@H]1O ZINC000040950719 KD Annotated Mild CN(c1ccc2c(c1)S(=O)(=O)N=C([C@@H]1C(=O)[C@@H]3CCCN3N(CCC(C)(C)C)C1=O)N2)S(C)(=O)=O ZINC000040976224 KD Annotated Anodyne C[C@@H]1CC(=O)OC[C@]23C[C@@H](O)[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)O[C@@H](O)C1)[C@@]3(C)[C@@]21CO1 ZINC000042764731 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@@H]1O)[C@]2(C)[C@@]31CO1 ZINC000042764782 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@@H]1O)[C@]2(C)[C@]31CO1 ZINC000042764792 KD Annotated Anodyne C[C@@H]1CC(=O)OC[C@]23C[C@@H](O)[C@H](C)C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)O[C@H](O)C1)[C@@]3(C)[C@@]21CO1 ZINC000042764817 KD Annotated Anodyne C[C@@H]1C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000042764825 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000042764830 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000042764839 KD Annotated Anodyne C[C@@H]1C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@@H](O)C(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@@]31CO1 ZINC000042764992 KD Annotated Anodyne C[C@@H]1C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@@]31CO1 ZINC000042764997 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)[C@@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000042765005 KD Annotated Anodyne N[C@H]1[C@H](O[C@H]2C[C@H]3C(=O)c4cc5ccccc5cc4[C@H]3[C@@]23C(=O)CCc2ccccc23)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000042802875 KD Annotated Anodyne 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]([C@@H](C)O)NC1=O ZINC000042802997 KD Annotated Anodyne in-vitro CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)CCCCCCC[C@@H](C(=O)C(=O)NC2CC2)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C ZINC000042803077 KD Annotated Anodyne COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@H]4SC[C@@H](N)C(=O)OC[C@@H](c5c(O)c(OC)c(C)c(OC(C)=O)c54)N3[C@@H](O)[C@H](C2)N1C ZINC000042803371 KD Annotated Clean C=C1[C@@H]2O[C@@]3([C@@H](OC(C)=O)[C@H]4[C@]5(CC[C@H](OC(C)=O)[C@]4(C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)CO5)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl ZINC000042803424 KD Annotated Reactive CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 ZINC000042803664 KD Annotated Mild CC(=O)O[C@H]1[C@H]2[C@]3(CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)/C(C)=C/[C@@H]2OC(=O)[C@H](C)[C@]21O)CO3 ZINC000042803697 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000042803816 KD Annotated Anodyne C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4CC=C2CC=CC(=O)[C@@]21C ZINC000042803913 KD Annotated Mild CC[C@H](C)[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)Oc1ccc(OC)cc1)C(=O)OCc1ccccc1 ZINC000042804121 KD Annotated Anodyne CC[C@H](C)[C@H](N[P@](=O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)Oc1ccc(OC)cc1)C(=O)OCc1ccccc1 ZINC000042804125 KD Annotated Anodyne CC[C@H](C)[C@H](N[P@@](=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)Oc1ccc(OC)cc1)C(=O)OCc1ccccc1 ZINC000042804130 KD Annotated Anodyne CC[C@H](C)[C@H](N[P@](=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)Oc1ccc(OC)cc1)C(=O)OCc1ccccc1 ZINC000042804135 KD Annotated Anodyne CC(=O)O[C@@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2C(C)=C[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O ZINC000042804857 KD 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@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000042805477 KD Annotated Anodyne C[C@@H](O/N=C1\[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@H](O)[C@@H]2O[C@H]12)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000042805755 KD Annotated Mild C[C@@H](O/N=C1\[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@H]2[C@H](O)[C@@H]2O[C@H]12)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000042805760 KD Annotated Mild C[C@@H]1C[C@@H]([C@H](O)[C@H](C)[C@H]2C[C@H](O)[C@]3(O)[C@@H]4C[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56CC[C@@]4(O)CC[C@]23C)OC1=O ZINC000042805780 KD Annotated Anodyne C=CCNC(=O)C(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000042805871 KD Annotated Mild CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000042806774 KD Annotated Anodyne C[C@H](O/N=C1\[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2[C@H](O)[C@@H]2O[C@H]12)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000042807041 KD Annotated Mild C[C@H](O/N=C1\[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@H]2[C@H](O)[C@@H]2O[C@H]12)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000042807046 KD Annotated Mild COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](N=[N+]=[N-])C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000042807655 KD Annotated Clean CO[C@]12c3c(C)cc(O)c4c3[C@@H](COC4=O)C(=O)[C@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@H]2[C@@H]3OC(C)=O ZINC000042807877 KD Annotated Anodyne C/C(=C\C(=O)OCCCCCCCC(=O)N[C@H]1CCCNC1=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 ZINC000042833774 KD Annotated Anodyne CC(C)C[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H](C(C)C)OC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O ZINC000042833926 KD Annotated Anodyne CCCO[C@H]1C[C@@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000042833991 KD Annotated Clean CCO[C@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000042833993 KD Annotated Clean CON1C(=O)[C@@]2(C[C@@H]3N=C([C@@H](C)C[C@H]4C(=O)OC[C@@H]5[C@@H](C)C[C@H](O)[C@H]45)[C@H]4[C@@H]3CO[C@@H]2[C@@H]4O)c2ccccc21 ZINC000042834273 KD Annotated Anodyne CC1=C[C@@H]([C@H]2[C@H](C)C(=O)[C@@]3(C)CC[C@]45C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7C[C@H](O)[C@H]4C(=O)[C@@](O)(O5)[C@@H]23)OC1=O ZINC000042834348 KD Annotated Anodyne COc1c(N2C[C@@H]3CCCN(C(=O)CC(P(=O)(O)O)P(=O)(O)O)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000042834703 KD Annotated Anodyne C=C1/C=C\[C@@H](OC(C)=O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@](O)(COC(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 ZINC000042834795 KD Annotated Reactive CC/C=C\[C@H](OC(C)=O)[C@H](OC(C)=O)C1=C(C)C(=O)[C@]2(O1)C(=O)N(C(C)=O)[C@@](OC)(C(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000042834889 KD Annotated Mild C=C1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@]3(O)O[C@@]4([C@@H](OC(C)=O)[C@@H]12)[C@@H](C)C(=O)O[C@H]4[C@@H](Cl)C3=C ZINC000042835241 KD Annotated Reactive 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@]5(C)C[C@](O)([C@H](OC(C)=O)[C@]3(C2)[C@@H]1OC(C)=O)[C@@H]45 ZINC000042835282 KD Annotated Mild CC(=O)O[C@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@]23C[C@]23CC[C@]4(C)C(=O)[C@@H](C)[C@H]([C@@H]5C=C(C)C(=O)O5)[C@@H]4[C@](O)(O2)C(=O)[C@H]13 ZINC000042850871 KD Annotated Anodyne CCO[C@H]1C[C@@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000042851080 KD Annotated Clean COc1cc(O)c2c(c1)[C@](O)([C@H]1OC[C@H](OC(C)=O)[C@H](OC(=O)C=C(C)C)[C@H]1O)c1cc(C)cc(O)c1C2=O ZINC000042851492 KD Annotated Anodyne CCCO[C@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000042851501 KD Annotated Clean CON1C(=O)[C@@]2(C[C@@H]3N=C([C@H](C)C[C@@H]4C(=O)O[C@H]5C[C@H](C)[C@@H](CO)[C@H]54)[C@H]4[C@@H]3CO[C@@H]2[C@@H]4O)c2ccccc21 ZINC000042851607 KD Annotated Anodyne COc1cc(C)c2c(=O)cc(C[C@@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccccc1 ZINC000042875928 KD Annotated Anodyne in-vitro CC(C)C(=O)O[C@@H](C)CN[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000042876594 KD Annotated Anodyne CC(C)C(=O)O[C@H](C)CN[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000042876598 KD Annotated Anodyne CC(C)C(=O)O[C@@H](C)CN[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000042876603 KD Annotated Anodyne CC(C)C(=O)O[C@H](C)CN[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000042876607 KD Annotated Anodyne C[C@H](NC(=O)C(=O)NCC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F ZINC000042876946 KD Annotated Anodyne CC(C)C(=O)OCCN(C)[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000042877037 KD Annotated Anodyne CC(C)C(=O)OCCN(C)[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000042877041 KD Annotated Anodyne Cc1oc2nc1C(=O)NCc1nc(cs1)C(=O)N[C@@H](CC[S@](C)=O)c1nc(cs1)C(=O)N[C@H]2C ZINC000042877225 KD Annotated Anodyne Cc1oc2nc1C(=O)NCc1nc(cs1)C(=O)N[C@@H](CC[S@@](C)=O)c1nc(cs1)C(=O)N[C@H]2C ZINC000042877228 KD Annotated Anodyne CO[C@]12CC=CC(=O)[C@]1(C)[C@H]1C[C@]3(O)[C@@]4(OC(=O)C(C)=C4C)[C@H](O)[C@@H](C)[C@]4(O)CC[C@@H]([C@@H]1C[C@H]2O)[C@@]43C ZINC000042877744 KD Annotated Mild CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNC(=O)/C=C/c4c(C)[nH]c(=O)[nH]c4=O)cc3)c(F)c2)C(=O)O1 ZINC000042878357 KD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(/C=C/CCCNC(=O)/C=C/c3c(C)[nH]c(=O)[nH]c3=O)c(F)c2)C(=O)O1 ZINC000042878408 KD Annotated Anodyne C=C[C@@]1(C)CC[C@H]2C(=C[C@@H](O)[C@H]3[C@@](C)(CO[C@]4(C)O[C@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@]4(C)O)[C@@H](O)[C@H](O)C[C@]23C)C1 ZINC000042889536 KD Annotated Mild C=C[C@@]1(C)CC[C@H]2C(=C[C@@H](O)[C@@H]3[C@@](C)(CO[C@]4(C)O[C@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@]4(C)O)[C@@H](O)[C@H](O)C[C@@]32C)C1 ZINC000042889539 KD Annotated Mild COC(=O)c1nc(C#Cc2ccc(C(F)(F)F)cc2)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1 ZINC000042890168 KD Annotated Mild COc1ccc(O[P@](=O)(NC(C)(C)C(=O)OCc2ccccc2)OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1 ZINC000042890555 KD Annotated Anodyne COc1ccc(O[P@](=O)(NC(C)(C)C(=O)OCc2ccccc2)OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1 ZINC000042890561 KD Annotated Anodyne CC(C)(C)OC(=O)N[C@@H](CCCN/C(N)=N\C(=O)COc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2O)cc1)C(=O)O ZINC000042891005 KD Annotated Mild COc1cc(OCCO[N+](=O)[O-])ccc1C(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1 ZINC000042920098 KD Annotated Anodyne COc1cc(-c2cc(SC)nc(Nc3nc(N4CCN(C)CC4)nc(N4CCN(C)CC4)n3)n2)cc(OC)c1OC ZINC000042920165 KD Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2COC1=N2 ZINC000042920252 KD Annotated Anodyne in-vitro CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@@H]2[C@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C ZINC000042922077 KD Annotated Anodyne CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@@H]2[C@H]([C@H]1C(=O)N[C@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C ZINC000042922079 KD Annotated Anodyne O=C1C[C@@H]2C(C(=O)OCCc3ccc(O)c(O)c3)=CO[C@@H](O)[C@@H]2[C@H](OCCc2ccc(O)c(O)c2)CO1 ZINC000042922772 KD Annotated Clean COc1cccc(C(=O)O[C@@H](CNC(C)(C)C)COc2nsnc2N2CCOCC2)c1OCCO[N+](=O)[O-] ZINC000042965014 KD Annotated Anodyne COc1cc2c(c(O)c1-c1c(OC)cc(O)c3c1C(=O)C1=C(C3=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O)C(=O)c1cc(O)c(C)cc1C2=O ZINC000042965606 KD Annotated Mild COc1cc(O)c2c(c1-c1c(OC)cc(O)c3c1C(=O)c1cc(C)c(O)cc1C3=O)C(=O)C1=C(C2=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O ZINC000042989157 KD Annotated Mild Cc1ccc(-c2nn(Cc3nn(CNCCN4CCOCC4)c(=S)n3-c3ccccc3)c(=O)n2N)cc1 ZINC000043025274 KD Annotated Anodyne COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=N)N)c(C(=O)O)c1O)CC2 ZINC000043064314 KD Annotated Mild C[C@@H]1CN(CC(=O)Nc2cccc3ncccc23)CCN1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000043076339 KD Annotated Anodyne COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3cnn(C(=N)N)c(=O)c3c1O)CC2 ZINC000043120223 KD Annotated Clean CCCC(CCC)COC(=O)[C@H](C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043120406 KD Annotated Anodyne CCCC(CCC)COC(=O)[C@H](C)N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043120407 KD Annotated Anodyne COc1ccc(-c2cc(SC)nc(Nc3nc(N4CCN(C)CC4)nc(N4CCN(C)CC4)n3)n2)cc1OC ZINC000043121787 KD Annotated Anodyne C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1OCCCF ZINC000043132330 KD Annotated Anodyne Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc2n(C)c1=O ZINC000043196548 KD Annotated Anodyne Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@H](O)CO)cnc2n(C)c1=O ZINC000043196549 KD Annotated Anodyne CC(C)(C)C(=O)OCCN[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000043197102 KD Annotated Anodyne CC(C)(C)C(=O)OCCN[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000043197103 KD Annotated Anodyne CCCCCCOCCOC(=O)[C@H](C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043199504 KD Annotated Anodyne CCCCCCOCCOC(=O)[C@H](C)N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043199505 KD Annotated Anodyne N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@@H]1O ZINC000043206644 KD Annotated Mild N[C@@H](CC(=O)N1CCc2c(nc(-c3ccncc3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@@H]1O ZINC000043206645 KD Annotated Anodyne N[C@@H](CC(=O)N1CCc2c(nc(-c3ccco3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@@H]1O ZINC000043206646 KD Annotated Anodyne CC1(C)CCC([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1 ZINC000043207586 KD Annotated Reactive CCOC(=O)CSc1c(O)c2c(c(O)c1SCC(=O)OCC)[C@H](CO)N1[C@@H](C2)[C@H]2[C@H](C(=O)O)C[C@@H]([C@@H]1C#N)N2C ZINC000043226502 KD Annotated Mild CCOC(=O)CSc1c(O)c2c(c(O)c1SCC(=O)OCC)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)O)[C@H]([C@@H]1C2)N3C ZINC000043226504 KD Annotated Mild CN(C)CCCNC(=O)C1=CC(/N=C(\O)C2=CC(/N=C(\O)C3=CC(/N=C\O)=C[N+]3(C)C)=C[N+]2(C)C)=C[N+]1(C)C ZINC000043241730 KD Annotated Mild CO[C@@]12[C@H](COC(N)=O)c3c(O)c(/N=C4\C=CC(=O)C(I)=C4)c(C)c(O)c3N1C[C@@H]1N[C@@H]12 ZINC000043260828 KD 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)[C@H](OP(=O)(O)O)[C@H](C)O1 ZINC000043328046 KD Annotated Clean C[C@H](N[C@@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1)C(=O)N[C@H](C)C(=O)O ZINC000043334935 KD Annotated Anodyne C[C@@H](NC(=O)[C@@H](C)N[C@@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1)C(=O)O ZINC000043334937 KD Annotated Anodyne CNC(=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]6C5)cc3-4)(CC1)CC2 ZINC000043335294 KD Annotated Mild C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)N(C)C)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000043335334 KD Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CCO)(CC5)CC6)cc3C4=O)C[C@H]12 ZINC000043335429 KD Annotated Bother C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CCO)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000043352216 KD Annotated Bother CNC(=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 ZINC000043352236 KD Annotated Mild COC(=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]6C5)cc3-4)(CC1)CC2 ZINC000043352255 KD Annotated Mild COC(=O)c1ccc(O[P@](=O)(N[C@@H](C)C(=O)OC)OC[C@@H]2C=C[C@@H](Cn3cc(C)c(=O)[nH]c3=O)O2)cc1 ZINC000043366147 KD Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc5c(Cl)cccc5s4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043422764 KD Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc5c(Cl)cccc5s4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043422765 KD Annotated Mild COC(=O)C1(C(=O)OC)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000043463205 KD Annotated Reactive COC(=O)C1(C(=O)OC)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(C(=O)O)n12)[N+](=O)[O-] ZINC000043463206 KD Annotated Reactive C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@@H]3[C@H]4C5=C(C[C@@H](C(=O)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O ZINC000043524142 KD Annotated Mild CC(=O)OC[C@H]1O[C@@H](n2cc([C@@H]3C(C#N)=C(N)OC4=C3C(=O)C[C@H](c3ccc(F)cc3)C4)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000043531947 KD Annotated Reactive CC(=O)OC[C@H]1O[C@@H](n2cc([C@H]3C(C#N)=C(N)OC4=C3C(=O)C[C@H](c3ccc(F)cc3)C4)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000043531950 KD Annotated Reactive CC(=O)OC[C@H]1O[C@@H](n2cc([C@@H]3C(C#N)=C(N)OC4=C3C(=O)C[C@@H](c3ccc(F)cc3)C4)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000043531953 KD Annotated Reactive CC(=O)OC[C@H]1O[C@@H](n2cc([C@H]3C(C#N)=C(N)OC4=C3C(=O)C[C@@H](c3ccc(F)cc3)C4)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000043531956 KD Annotated Reactive C[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1C[C@@H](O)[C@]2(O)[C@@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O ZINC000043562094 KD Annotated Mild C[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1C[C@@H](O)[C@]2(O)[C@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O ZINC000043562095 KD Annotated Mild C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@]4(O)[C@@H](O)C=CC(=O)[C@]34C)[C@@H]1CC[C@]2(O)[C@@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O ZINC000043562159 KD Annotated Mild C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@]4(O)[C@@H](O)C=CC(=O)[C@]34C)[C@@H]1CC[C@]2(O)[C@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O ZINC000043562160 KD Annotated Mild C[C@@H]1CCC/C=C\C=C\[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1 ZINC000043606235 KD Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](n2cc([C@@H]3C(C#N)=C(N)O[C@@H]4C[C@H](c5ccc(N(C)C)cc5)CC(=O)[C@H]34)c(=O)[nH]c2=O)C[C@H]1OC(C)=O ZINC000043620406 KD Annotated Reactive CC(=O)OC[C@@H]1O[C@H](n2cc([C@@H]3C(C#N)=C(N)O[C@@H]4C[C@H](c5ccc(N(C)C)cc5)CC(=O)[C@@H]34)c(=O)[nH]c2=O)C[C@H]1OC(C)=O ZINC000043620408 KD Annotated Reactive C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@@H]1O)[C@]2(C)[C@@]31CO1 ZINC000043641053 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@@H]1O)[C@]2(C)[C@]31CO1 ZINC000043641058 KD Annotated Anodyne C[C@@H]1C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@@H](O)C(=O)OC[C@@]2(CC1=O)[C@]4(C)[C@@]31CO1 ZINC000043648878 KD Annotated Anodyne C[C@@H]1C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1=O)[C@]4(C)[C@@]31CO1 ZINC000043648880 KD Annotated Anodyne C[C@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C[C@@H](C)C(=O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000043648884 KD Annotated Anodyne CCC(=O)SCC(=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 ZINC000043664164 KD Annotated Clean CCOC(=O)CNP1(NCC(=O)OCC)=NP(N2CC2)(N2CC2)=NP(N2CC2)(N2CC2)=N1 ZINC000043664288 KD Annotated Anodyne C[n+]1cc(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c2ccccc2c1 ZINC000043780872 KD Annotated Anodyne C[n+]1cc(C(=O)NCCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c2ccccc2c1 ZINC000043780876 KD Annotated Anodyne C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CCCC(N)=O)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000043845708 KD Annotated Bother CCCCCN[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 ZINC000043845905 KD Annotated Clean C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CCCO)(CC5)CC6)cc3C4=O)C[C@H]12 ZINC000043860567 KD Annotated Bother C/C1=C\C(=O)OC[C@]23CC[C@](C)(O)[C@H]4C[C@]5(O)[C@H](O[C@H]42)[C@H](O)[C@@H](OC(=O)/C=C\C=C\[C@@H]2O[C@H](C1)O[C@H]2C)[C@@]53C ZINC000043889064 KD Annotated Anodyne O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OCc3ccccc3)=C(OS(=O)(=O)C(F)(F)F)NC[C@H]12 ZINC000043889126 KD Annotated Unstable CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc5ccc([N+](=O)[O-])cc5s4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043920005 KD Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc5ccc([N+](=O)[O-])cc5s4)C3=O)N1C[C@H]1N[C@H]12 ZINC000043920007 KD Annotated Mild CN(C)CCCNC(=O)CO[C@H]1[C@@H](OCSc2ccnc3cc(C(F)(F)F)ccc23)[C@@H](N)C[C@@H](N)[C@H]1O ZINC000044005741 KD Annotated Anodyne CN(C)CCCNC(=O)CO[C@@H]1[C@@H](OCSc2ccnc3cc(C(F)(F)F)ccc23)[C@@H](N)C[C@@H](N)[C@H]1O ZINC000044005745 KD Annotated Anodyne CN(C)CCCNC(=O)CO[C@H]1[C@@H](OCSc2ccnc3cc(C(F)(F)F)ccc23)[C@H](N)C[C@@H](N)[C@H]1O ZINC000044005748 KD Annotated Anodyne CN(C)CCCNC(=O)CO[C@@H]1[C@@H](OCSc2ccnc3cc(C(F)(F)F)ccc23)[C@H](N)C[C@@H](N)[C@H]1O ZINC000044005752 KD Annotated Anodyne Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2c(n[nH]c2[C@@]2(O)C(=O)N(C)c5ccccc52)C4=NCC3)cc1 ZINC000044031849 KD Annotated Clean Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2c(n[nH]c2[C@]2(O)C(=O)N(C)c5ccccc52)C4=NCC3)cc1 ZINC000044031851 KD Annotated Clean CO[C@H]1CCO[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC(=O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)C[C@H]2O)[C@H]1O ZINC000044031993 KD Annotated Anodyne in-vitro C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H](C(=O)N31)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O ZINC000044032035 KD Annotated Mild CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N3CCN(C(=O)OC)CC3)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000044032093 KD Annotated Clean C[C@]12CC[C@H]3[C@@H](C[C@H](Cl)[C@]4(O)[C@@H](O)C=CC(=O)[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)[C@@H]1C[C@@]2(C)C(=O)O[C@@H]1C[C@]2(C)O ZINC000044032124 KD Annotated Reactive O=C(NCCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000044052809 KD Annotated Mild O=C(NCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000044052812 KD Annotated Mild CCOC(=O)N1CO[C@@H]2[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)C[C@@H]21 ZINC000044053310 KD Annotated Clean CC(=O)N1CCC(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)CC1 ZINC000044069284 KD Annotated Mild C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@]4(O)CC=CC(=O)[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)[C@@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O ZINC000044069941 KD Annotated Mild C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@]4(O)CC=CC(=O)[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)[C@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O ZINC000044069944 KD Annotated Mild C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)[C@@H](O)C=CC(=O)[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)[C@@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O ZINC000044069992 KD Annotated Mild C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)[C@@H](O)C=CC(=O)[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)[C@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O ZINC000044069995 KD Annotated Mild CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@](O)(C[C@H](O)[C@@]4(O)[C@@](C)(O)[C@@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]32C1 ZINC000044086518 KD Annotated Anodyne CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@](O)(C[C@H](O)[C@@]4(O)[C@@](C)(O)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]32C1 ZINC000044086521 KD Annotated Anodyne CO[C@H]1C[C@@](O)([C@@](C)(O)[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)CCC(=O)[C@]35C)[C@]12O ZINC000044086594 KD Annotated Anodyne CO[C@H]1C[C@@](O)([C@@](C)(O)[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)CCC(=O)[C@]35C)[C@]12O ZINC000044086597 KD Annotated Anodyne CC[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1 ZINC000044093751 KD Annotated Anodyne C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C/C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1 ZINC000044093832 KD Annotated Anodyne C[C@@H]1CCC/C=C/CCC(=O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1 ZINC000044137920 KD Annotated Anodyne C[C@]12CC[C@H]3[C@@H](C[C@H](Cl)[C@]4(O)[C@@H](O)C=CC(=O)[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)[C@@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O ZINC000044146345 KD Annotated Reactive C[C@]12CC[C@H]3[C@@H](C[C@H](Cl)[C@]4(O)[C@@H](O)C=CC(=O)[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)[C@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O ZINC000044146348 KD Annotated Reactive CN(C)CCCNC(=O)CO[C@@H]1[C@H](N)C[C@H](N)[C@H](OCSc2ccnc3cc(C(F)(F)F)ccc23)[C@@H]1O ZINC000044265205 KD Annotated Anodyne CN(C)CCCNC(=O)CO[C@@H]1[C@H](N)C[C@@H](N)[C@H](OCSc2ccnc3cc(C(F)(F)F)ccc23)[C@@H]1O ZINC000044265208 KD Annotated Anodyne CN(C)CCCNC(=O)CO[C@H]1[C@H](O)[C@@H](OCSc2ccnc3cc(C(F)(F)F)ccc23)[C@@H](N)C[C@H]1N ZINC000044265212 KD Annotated Anodyne CN(C)CCCNC(=O)CO[C@H]1[C@H](O)[C@@H](OCSc2ccnc3cc(C(F)(F)F)ccc23)[C@H](N)C[C@H]1N ZINC000044265215 KD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)N(C)C)(CC5)CC6)cc3C4=O)C[C@H]12 ZINC000044265414 KD Annotated Mild COCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CCC(=O)OC(C)(C)C)c2n1 ZINC000044305053 KD Annotated Anodyne CC(=O)O[C@@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@H]1OC(C)=O ZINC000044305224 KD Annotated Anodyne CC[C@H](C)[C@H](N)C(=O)N[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000044305399 KD Annotated Clean C[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5OC(C)(C)[C@@H]6CC=C3C(=O)[C@@]3(O[C@H]5[C@H](OC(=O)[C@]5(C)O)[C@@H]1[C@@H]23)O4 ZINC000044306307 KD Annotated Mild COC(=O)/C=C/[C@H](CC(C)C)NC(=O)CC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)C(=O)NC(=O)[C@H](C(C)C)NC1=O ZINC000044306658 KD Annotated Anodyne Cc1cc2c(nc1C)CCCN2C[C@H](C)O/N=C1\[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@H]2[C@H](O)[C@@H]2O[C@H]12 ZINC000044306972 KD Annotated Mild C=CC[C@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2[C@@H](C)CCN2C1=O ZINC000044308224 KD Annotated Mild C=CC[C@@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2[C@@H](C)CCN2C1=O ZINC000044308227 KD Annotated Mild C=CC[C@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2[C@H](C)CCN2C1=O ZINC000044308229 KD Annotated Mild C=CC[C@@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2[C@H](C)CCN2C1=O ZINC000044308232 KD Annotated Mild CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N3CCN(C(=O)N(CC)CC)CC3)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000044350653 KD Annotated Clean C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](C#N)N31)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O ZINC000044350694 KD Annotated Mild CCOC(=O)Cn1c(=O)c(C)cn(CCn2cc(CO[C@H]3Cc4c(O)cc(O)cc4O[C@@H]3c3ccc(O)c(O)c3)nn2)c1=O ZINC000044350736 KD Annotated Clean CCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(CCl)\C=C/[C@H]2OC(C)=O)OC(=O)[C@@H]3C)[C@]1(C)O ZINC000044350910 KD Annotated Reactive COC(=O)c1c(C)ccc2c(O)c3c(cc12)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@H](O2)[C@@H](O)[C@H](N(C)C)[C@H]1O ZINC000044351691 KD Annotated Clean COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](SC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000044351711 KD Annotated Clean CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)C(=O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000044352055 KD Annotated Mild CCOC(=O)Cn1c(=O)c(C)cn(CCn2cc(CO[C@@H]3Cc4c(O)cc(O)cc4O[C@@H]3c3ccc(O)c(O)c3)nn2)c1=O ZINC000044352089 KD Annotated Clean C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C(=O)C(C)=C(OC)C5=O)[C@H](OC)[C@@H]([C@H](C#N)N31)N4C)C(=O)C(C)=C(OC)C2=O ZINC000044352335 KD Annotated Mild COc1cc(COc2ccc3c(c2)NCCN([C@@H](CCCCNS(C)(=O)=O)C(=O)NO)S3(=O)=O)cc(OC)c1 ZINC000044352560 KD Annotated Bother 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(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@]2(O)[C@]43C)C1 ZINC000044358535 KD Annotated Mild CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 ZINC000044358648 KD Annotated Anodyne COc1cc(O)c2c(c1)[C@@](O)([C@H]1OC[C@H](OC(C)=O)[C@H](OC(=O)C=C(C)C)[C@H]1O)c1cc(C)cc(O)c1C2=O ZINC000044358881 KD Annotated Anodyne CC(=O)c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc(O)c(-c2c(C)cc(O)c3c2C(=O)c2cccc(O)c2C3=O)c1O ZINC000044358989 KD Annotated Clean Nc1ncc([C@@H]2[C@@H](c3cnc(N)[nH]3)[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2ccc[nH]2)[nH]1 ZINC000044359134 KD Annotated Anodyne CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@]21CO1 ZINC000044359320 KD Annotated Anodyne CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 ZINC000044359748 KD Annotated Anodyne CC(=O)c1c(O)cc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2c(C)cc(O)c3c2C(=O)c2cccc(O)c2C3=O)c1O ZINC000044361790 KD Annotated Clean CCCCCCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)O[C@H](CCCCCC)CC(=O)N[C@@H](CO)C(=O)O1 ZINC000044361942 KD Annotated Mild CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]13COC(=O)[C@]1(O)C1=C(C)CC[C@@]1(C(C)(C)O)[C@@H](OC(=O)c1ccccc1)[C@@H]23 ZINC000044362074 KD Annotated Anodyne CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]13COC(=O)[C@]1(O)C1=C(C)CC[C@@]1(C(C)(C)O)[C@@H](OC(=O)c1ccccc1)[C@H]23 ZINC000044362080 KD Annotated Anodyne CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](O)[C@@]3(O)[C@H](/C=C(\C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C ZINC000044386624 KD Annotated Anodyne Cc1ccc(-[n+]2noc(O)c2C(=O)CSc2nnc(Cc3ccc(Br)cc3)c(=O)n2N)cc1 ZINC000044387448 KD Annotated Anodyne CC(C)[C@H](N)C(=O)N[C@]1(Cc2ccccc2)CC[N+]2(CCC[C@H]2C(=O)NC(=O)[C@@H](NC(C)(C)C)C(C)C)[C@@H]1O ZINC000044403905 KD Annotated Mild CC(C)[C@H](N)C(=O)N[C@]1(Cc2ccccc2)CC[N+]2(CCC[C@H]2C(=O)NC(=O)[C@@H](NC(C)(C)C)C(C)C)[C@H]1O ZINC000044403909 KD Annotated Mild Cc1ccc(C)c(CCNC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1 ZINC000044404064 KD Annotated Anodyne CC(=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(C)=O ZINC000044404973 KD Annotated Clean C[C@H](CCO)CC[C@@H]1C(C(=O)O)=CC[C@@H]2C(C)(C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]12C ZINC000044405117 KD Annotated Anodyne C[C@@H](CCO)CC[C@@H]1C(C(=O)O)=CC[C@@H]2C(C)(C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]12C ZINC000044405120 KD Annotated Anodyne Cc1ccc(C)c(CNC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1 ZINC000044405269 KD Annotated Anodyne CC(C)O[C@H]1C[C@@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000044406102 KD Annotated Clean C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](C#N)N31)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(O)C2=O ZINC000044416860 KD Annotated Mild Nn1c(SCC(=O)c2c(O)on[n+]2-c2ccccc2)nnc(Cc2ccc(Br)cc2)c1=O ZINC000044416921 KD Annotated Anodyne CC(C)[C@@H](O)/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@@]3(O)[C@@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@@H]1[C@@H](OS(=O)(=O)O)[C@H]3O ZINC000044416997 KD Annotated Anodyne CC(C)[C@@H](O)/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000044417001 KD Annotated Anodyne CC(C)[C@@H](O)/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]3(O)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000044417005 KD Annotated Anodyne CC(C)[C@H]1C(=O)/C(=C2\NS(=O)(=O)c3c(OCC(=O)N4CCOCC4)cccc32)C(=O)N1Cc1ccccc1 ZINC000044417112 KD Annotated Mild Cc1ccc(CCNC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c(C)c1 ZINC000044417150 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000044418391 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000044418397 KD Annotated Clean CCCNC(=O)NCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@@H]4CCCO4)CC3)O2)nn1 ZINC000044418588 KD Annotated Mild CCCNC(=O)NCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@H]4CCCO4)CC3)O2)nn1 ZINC000044418593 KD Annotated Mild CC(=O)O[C@H]1C[C@@](C)([C@H]2OC(=O)C[C@@H]2CO)C2=CC(=O)O[C@@H]3C[C@H]4[C@](C)(O)C=CC(=O)[C@]4(C)[C@@H]1[C@]23C ZINC000044430322 KD Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@@H]2[C@]1(C)C=C[C@@H](OC(C)=O)[C@]2(C)O ZINC000044430360 KD Annotated Anodyne Cc1ccc(CNC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c(C)c1 ZINC000044430512 KD Annotated Anodyne Cc1cc(O)c2c(c1)[C@](O)(C[C@H]1OC[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000044431268 KD Annotated Anodyne Cc1cc(O)c2c(c1)[C@@](O)(C[C@H]1OC[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000044431270 KD Annotated Anodyne COCCNCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@@H]4CCCO4)CC3)O2)nn1 ZINC000044431592 KD Annotated Mild COCCNCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@H]4CCCO4)CC3)O2)nn1 ZINC000044431595 KD 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@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000044431623 KD 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@H](O)[C@H](C)O1 ZINC000044672334 KD Annotated Clean Cc1c(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12 ZINC000004574856 KD Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000004654751 KD Annotated Clean in-vitro CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)O)C(=O)c1cccc(O)c1C3=O ZINC000004654752 KD Annotated Clean in-vitro CC[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 ZINC000004654753 KD Annotated Clean in-vitro CC/C(C)=C1\OC(=O)[C@@H](C)[C@@H](O)[C@@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O ZINC000004774080 KD Annotated Anodyne in-vitro CC/C(C)=C1\OC(=O)[C@@H](C)[C@@H](O)[C@@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)c2ncccc2O)[C@H](C)OC1=O ZINC000004774081 KD Annotated Anodyne in-vitro COc1ccc2nccc(N3CC[C@H](NCCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)C3)c2n1 ZINC000045167377 KD Annotated Anodyne COc1ccc2nccc(N3CC[C@@H](NCCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)C3)c2n1 ZINC000045167379 KD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCCn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1 ZINC000045283844 KD Annotated Bother CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Cn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1 ZINC000045283847 KD Annotated Bother N#CC1=C(N)n2c(s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c2=O)=C(C#N)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000045287125 KD Annotated Reactive N#CC1=C(N)n2c(s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c2=O)=C(C#N)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000045287127 KD Annotated Reactive CC1(C)OC[C@H](COCc2n[nH]nc2CNS(=O)(=O)c2ccc(I)cc2)O1 ZINC000045299654 KD Annotated Anodyne CC1(C)OC[C@@H](COCc2n[nH]nc2CNS(=O)(=O)c2ccc(I)cc2)O1 ZINC000045299656 KD Annotated Anodyne Cc1cc2cc(N/C(=N\C(=O)c3nnn(C)n3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 ZINC000045321006 KD Annotated Mild COc1ccc2ncc(OC)c(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)[C@H](O)C3)c2n1 ZINC000045322288 KD Annotated Anodyne NC(=O)C[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1 ZINC000045387242 KD Annotated Anodyne NC(=O)C[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1 ZINC000045387246 KD Annotated Anodyne CC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C(=O)NCC(=O)O)C1CCCCC1)[C@@H](CCC(=O)O)C(=O)N2 ZINC000045387502 KD Annotated Anodyne CC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCC(=O)O)C1CCCCC1)[C@@H](CCC(=O)O)C(=O)N2 ZINC000045387505 KD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ncccc45)CC3)c(F)c2)C(=O)O1 ZINC000045498681 KD Annotated Anodyne NC[C@H]1O[C@@H](O[C@H](c2cn(CCCCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O ZINC000473082775 KD Annotated Anodyne CN1CCCNC(=O)c2ccc(cc2)C(=O)NCCCN(C)CCCn2c(=O)c3ccc4c(=O)n(c(=O)c5ccc(c2=O)c3c45)CCC1 ZINC000473090135 KD Annotated Bother COc1cc(C(N)N)ccc1OCCN(CCOc1ccc(C(N)N)cc1OC)S(=O)(=O)c1ccc(C)cc1 ZINC000473090785 KD Annotated Anodyne CO[C@@H](/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)[C@@H]1OC1(C)C ZINC000473096635 KD Annotated Anodyne O=C(CCCN1C(=O)c2ccc(I)cc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1 ZINC000473098028 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCCc2ccc(N3C(=O)C[C@@H](SCCN)C3=O)cc2)[C@H](O)[C@H](C)O1 ZINC000473099160 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCCc2ccc(N3C(=O)C[C@H](SCCN)C3=O)cc2)[C@H](O)[C@H](C)O1 ZINC000473099173 KD Annotated Clean Cc1cc(O)nc(=O)n1[C@H]1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)O ZINC000473099614 KD Annotated Anodyne Cc1cc(O)nc(=O)n1[C@@H]1O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)O ZINC000473099625 KD Annotated Anodyne Cc1cc(O)nc(=O)n1[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)O ZINC000473099629 KD Annotated Anodyne Cc1cc(O)nc(=O)n1[C@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)O ZINC000473099634 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](C)O[C@@H](n2cc(COC[C@H]3C(=O)O[C@@H]4c5cc(C)cc(O)c5C5=C(C(=O)c6c(O[C@H]7C[C@@H](O)[C@@H](O)[C@H](C)O7)cccc6C5=O)N34)nn2)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000473109423 KD Annotated Mild CC(=O)O[C@H]1[C@H](C)O[C@H](n2cc(COC[C@H]3C(=O)O[C@H]4c5cc(C)cc(O)c5C5=C(C(=O)c6c(O[C@H]7C[C@@H](O)[C@@H](O)[C@H](C)O7)cccc6C5=O)N34)nn2)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000473109436 KD Annotated Mild CC(=O)O[C@H]1[C@H](C)O[C@H](n2cc(COC[C@H]3C(=O)O[C@@H]4c5cc(C)cc(O)c5C5=C(C(=O)c6c(O[C@H]7C[C@@H](O)[C@@H](O)[C@H](C)O7)cccc6C5=O)N34)nn2)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000473109438 KD Annotated Mild CC(=O)O[C@H]1[C@H](C)O[C@@H](n2cc(COC[C@H]3C(=O)O[C@H]4c5cc(C)cc(O)c5C5=C(C(=O)c6c(O[C@H]7C[C@@H](O)[C@@H](O)[C@H](C)O7)cccc6C5=O)N34)nn2)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000473109441 KD Annotated Mild O=C(CCN1C(=O)c2ccc(I)cc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1 ZINC000473109937 KD 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]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2OC(C)=O)[C@H]1O ZINC000473110323 KD Annotated Mild COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccccc2F)NC1=O)C(C)C)C(C)C ZINC000473112416 KD Annotated Anodyne COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(F)c2)NC1=O)C(C)C)C(C)C ZINC000473112705 KD Annotated Anodyne CC1(C)[C@H]2CC[C@]1(C)C[C@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CS(=O)(=O)CCN)C(=O)O ZINC000473114401 KD Annotated Anodyne CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CS(=O)(=O)CCN)C(=O)O ZINC000473114402 KD 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(C)=O)[C@@H]3O[C@@]13CC(=O)O[C@@H](C1=C[C@@H](O)OC1=O)[C@]3(C)[C@H]2OC(C)=O ZINC000473119427 KD Annotated Mild COc1ccc([C@@H]2SS[C@@]34C[C@@]5(O)[C@@H](ON3C(=O)[C@@H]2N(C)C4=O)[C@H](O)C=C[C@H]5Cl)c(O)c1OC ZINC000473119448 KD Annotated Reactive C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)C(=O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000473120106 KD Annotated Anodyne CO[C@H]1[C@H](O[C@H]2C[C@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)O[C@@H](C)[C@H](O)[C@H]1O ZINC000473120489 KD Annotated Clean COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cc(F)cc(F)c2)NC1=O)C(C)C)C(C)C ZINC000473123242 KD Annotated Anodyne C=C1[C@H]2C(=O)[C@]3(C)[C@@H](CC(=O)OC)C(C)(C)C[C@H](OC(C)=O)[C@@H]3O[C@@]13CC(=O)O[C@@H](C1=C[C@@H](O)OC1=O)[C@]3(C)[C@H]2OC(C)=O ZINC000473125499 KD Annotated Mild C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)C(=O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000473126100 KD Annotated Anodyne Cn1c(CN2C(=O)CN(c3ccc4oc(=O)n(C)c4c3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000473129482 KD Annotated Mild C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@](C)([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@]43C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O ZINC000473130873 KD Annotated Anodyne Cn1c(CN2C(=O)CN(c3ccc4c(c3)oc(=O)n4C)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000473132103 KD Annotated Mild CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]23C)O1 ZINC000473132410 KD Annotated Anodyne CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46C[C@H](O)[C@]23C)O1 ZINC000473132411 KD Annotated Anodyne COc1ccc2oc(=O)cc(CC(=O)c3cc(C(F)(F)F)c(S(N)(=O)=O)cc3S(N)(=O)=O)c2c1 ZINC000473132677 KD Annotated Anodyne COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O ZINC000473133749 KD Annotated Anodyne COc1cc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O ZINC000473133750 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O ZINC000473135047 KD Annotated Anodyne COc1cc(C[C@@H]2CO[C@@H](c3ccc(O)c(OC)c3)[C@@H]2CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O ZINC000473135678 KD Annotated Anodyne C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C\C)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000473146912 KD Annotated Anodyne CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2cn(C)cn2)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1 ZINC000473148690 KD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H]1CCO[C@@H](c2nc(C(=O)NCCN3CCOCC3)cs2)C1 ZINC000473150287 KD Annotated Anodyne Cn1ccc(COc2cnc3ccc(=O)n(CCN4CCC(NCc5ccc6c(n5)NC(=O)CO6)CC4)c3c2)n1 ZINC000473166895 KD Annotated Anodyne C[C@H]1C[C@H]2CNc3c(O)c4c(c(OC(F)(F)F)c3[C@H]2N1C)C[C@H]1C[C@H]2[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C1C4=O ZINC000473168080 KD Annotated Mild C[C@@H]1C[C@H]2CNc3c(O)c4c(c(OC(F)(F)F)c3[C@H]2N1C)C[C@H]1C[C@H]2[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C1C4=O ZINC000473168081 KD Annotated Mild NS(=O)(=O)c1ccc(Oc2ccc3ccc(=O)n(CCN4CCC(NCc5ccc6c(n5)NC(=O)CO6)CC4)c3n2)cc1 ZINC000473169183 KD Annotated Anodyne O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ncc(OCc6cccnn6)cc54)CC3)nc2N1 ZINC000473169319 KD Annotated Anodyne CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@H](CN5)C[C@H]2COCCN21 ZINC000473170821 KD Annotated Mild CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@H](CN5)C[C@@H]2COCCN12 ZINC000473170825 KD Annotated Mild CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CCN1C)CN5 ZINC000473170918 KD Annotated Mild O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(Oc6cncnc6)nc54)CC3)nc2N1 ZINC000473171800 KD Annotated Anodyne O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ncc(O[C@H]6CCOC6)cc54)CC3)nc2N1 ZINC000473171839 KD Annotated Anodyne O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ncc(O[C@@H]6CCOC6)cc54)CC3)nc2N1 ZINC000473171849 KD Annotated Anodyne CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@H](CN5)C[C@@H]2CCCN21 ZINC000473171851 KD Annotated Mild CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@H](CN5)C[C@H]2CCCN12 ZINC000473171857 KD Annotated Mild CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1NCC[C@H]1CN5 ZINC000473172582 KD Annotated Mild CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@H]1NCC[C@H]1CN5 ZINC000473172586 KD Annotated Mild CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@H]1NCC[C@@H]1CN5 ZINC000473172588 KD Annotated Mild CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1NCC[C@@H]1CN5 ZINC000473172590 KD Annotated Mild Cc1c([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CCO2)ccc2c1COC2=O ZINC000473179397 KD Annotated Anodyne Cc1c([C@@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CCO2)ccc2c1COC2=O ZINC000473179398 KD Annotated Anodyne Cc1c([C@@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CCO2)ccc2c1COC2=O ZINC000473179399 KD Annotated Anodyne C[C@H]1Cc2cc([C@@H]3CN4CCN(C(=O)[C@H]5CCc6nc(-n7cnnn7)ccc65)C[C@]4(C)CO3)ccc2C(=O)O1 ZINC000473179415 KD Annotated Anodyne C[C@H]1Cc2cc([C@@H]3CN4CCN(C(=O)[C@H]5CCc6nc(-n7cnnn7)ccc65)C[C@@]4(C)CO3)ccc2C(=O)O1 ZINC000473179416 KD Annotated Anodyne C[C@H]1Cc2c(ccc([C@@H]3CN4CCN(C(=O)[C@H]5CCc6nc(-n7cnnn7)ccc65)C[C@@H]4CO3)c2F)C(=O)O1 ZINC000473179554 KD Annotated Anodyne C[C@H]1Cc2c(ccc([C@@H]3CN4CCN(C(=O)[C@@H]5CCc6nc(-n7cnnn7)ccc65)C[C@@H]4CO3)c2F)C(=O)O1 ZINC000473179555 KD Annotated Anodyne C[C@@H]1Cc2c(ccc([C@@H]3CN4CCN(C(=O)[C@@H]5CCc6nc(-n7cnnn7)ccc65)C[C@H]4CO3)c2F)C(=O)O1 ZINC000473179556 KD Annotated Anodyne C[C@H]1Cc2c(ccc([C@@H]3CN4CCN(C(=O)[C@@H]5CCc6nc(-n7cnnn7)ccc65)C[C@H]4CO3)c2F)C(=O)O1 ZINC000473179557 KD Annotated Anodyne C[C@H]1Cc2c(ccc([C@H]3CN4CCN(C(=O)[C@H]5CCc6nc(-n7cnnn7)ccc65)C[C@@H]4CO3)c2F)C(=O)O1 ZINC000473179558 KD Annotated Anodyne C[C@H]1Cc2c(ccc([C@H]3CN4CCN(C(=O)[C@@H]5CCc6nc(-n7cnnn7)ccc65)C[C@@H]4CO3)c2F)C(=O)O1 ZINC000473179559 KD Annotated Anodyne C[C@H]1Cc2c(ccc([C@H]3CN4CCN(C(=O)[C@@H]5CCc6nc(-n7cnnn7)ccc65)C[C@H]4CO3)c2F)C(=O)O1 ZINC000473179560 KD Annotated Anodyne C[C@H]1Cc2c(ccc([C@@H]3CN4CCN(C(=O)[C@H]5CCc6nc(-n7cnnn7)ccc65)C[C@H]4CO3)c2F)C(=O)O1 ZINC000473179561 KD Annotated Anodyne C[C@@H]1Cc2c(ccc([C@@H]3CN4CCN(C(=O)[C@H]5CCc6nc(-n7cnnn7)ccc65)C[C@H]4CO3)c2F)C(=O)O1 ZINC000473179562 KD Annotated Anodyne C[C@@H]1Cc2c(ccc([C@@H]3CN4CCN(C(=O)[C@H]5CCc6nc(-n7cnnn7)ccc65)C[C@@H]4CO3)c2F)C(=O)O1 ZINC000473179563 KD Annotated Anodyne C[C@@H]1Cc2c(ccc([C@@H]3CN4CCN(C(=O)[C@@H]5CCc6nc(-n7cnnn7)ccc65)C[C@@H]4CO3)c2F)C(=O)O1 ZINC000473179564 KD Annotated Anodyne C[C@H]1Cc2c(ccc([C@H]3CN4CCN(C(=O)[C@H]5CCc6nc(-n7cnnn7)ccc65)C[C@H]4CO3)c2F)C(=O)O1 ZINC000473179565 KD Annotated Anodyne C[C@H]1Cc2cc([C@H]3CN4CCN(C(=O)[C@@H]5CCc6nc(-n7cnnn7)ccc65)C[C@H]4CO3)ccc2C(=O)O1 ZINC000473179674 KD Annotated Anodyne C[C@H]1Cc2cc([C@H]3CN4CCN(C(=O)[C@H]5CCc6nc(-n7cnnn7)ccc65)C[C@H]4CO3)ccc2C(=O)O1 ZINC000473179678 KD Annotated Anodyne Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC4CCOCC4)n2CCO3)no1 ZINC000473183023 KD Annotated Mild O=C(c1nn([C@@H]2CCN(C[C@H]3CCOC3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1 ZINC000473210110 KD Annotated Anodyne O=C(c1nn([C@H]2CCN(C[C@H]3CCOC3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1 ZINC000473210122 KD Annotated Anodyne O=C(c1nn([C@H]2CCCN(C[C@H]3CCOC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000473210239 KD Annotated Anodyne O=C(c1nn([C@@H]2CCCN(C[C@H]3CCOC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000473210240 KD Annotated Anodyne C=C1[C@H]2CC[C@@H]3[C@@](CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@]34C)(C2)[C@H]1O ZINC000473234910 KD Annotated Mild C=C1[C@H]2CC[C@@H]3[C@@](CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@]34C)(C2)[C@H]1O ZINC000473234919 KD Annotated Mild Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC(C)(C)CN4CCOCC4)n2CCO3)no1 ZINC000473244338 KD Annotated Mild Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NCC4CCOCC4)n2CCO3)no1 ZINC000473244622 KD Annotated Mild Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC[C@@H]4CCOC4)n2CCO3)no1 ZINC000473245185 KD Annotated Mild Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC[C@H]4CCOC4)n2CCO3)no1 ZINC000473245189 KD Annotated Mild Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NCc4cccnc4)n2CCO3)no1 ZINC000473245270 KD Annotated Mild CCCCNC(=O)[C@@H](C1CCCCC1)N(Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)nn1)C(=O)c1ccccc1I ZINC000473247213 KD Annotated Anodyne CCCCNC(=O)[C@H](C1CCCCC1)N(Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)nn1)C(=O)c1ccccc1I ZINC000473247214 KD Annotated Anodyne CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@]1(O)[C@@H](OC(C)=O)C[C@@]2(O)[C@@](C)(O)[C@H]1CC(CO)=C(C)C(=O)O1 ZINC000474608429 KD Annotated Mild COC(=O)[C@H](Cc1cn(C(=O)c2ccccc2)cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cnc[nH]2)C(=O)OC)n1 ZINC000474609040 KD Annotated Anodyne C/C(=C/[C@H](O)[C@@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000474609667 KD Annotated Anodyne C/C(=C/[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000474609668 KD Annotated Anodyne C/C(=C\[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C ZINC000474609669 KD Annotated Anodyne CO[C@H](/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)[C@H]1OC1(C)C ZINC000474610051 KD Annotated Anodyne CO[C@H](/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)[C@@H]1OC1(C)C ZINC000474610052 KD Annotated Anodyne CO[C@@H](/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)[C@H]1OC1(C)C ZINC000474610053 KD Annotated Anodyne CCOC(=O)c1c(-c2ccc(Cl)cc2)n(-c2ccc(C(=O)NNC(=O)CO[N+](=O)[O-])cc2)[nH]c1=O ZINC000049016537 KD Annotated Reactive C/N=C(/NC)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O ZINC000049037717 KD Annotated Mild CN1C(=O)C(=C(NNC(=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc2)c2ccccc2)C(=O)N(C)C1=O ZINC000049055560 KD Annotated Anodyne CCc1ccc(Nc2nc(C(=O)OC)n([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)n2)cc1 ZINC000049066806 KD Annotated Anodyne CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4ccccn4)c4ccccc43)c(F)c1C2 ZINC000049069306 KD Annotated Anodyne CCOC(=O)c1c(O)nn(-c2ccc(C(=O)NNC(=O)CO[N+](=O)[O-])cc2)c1-c1ccc([N+](=O)[O-])cc1 ZINC000049070130 KD Annotated Reactive COC(=O)c1nc(Nc2ccc(Cl)cc2)nn1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049071375 KD Annotated Anodyne O=C1NCCNCCNC(=O)c2coc(n2)-c2coc(n2)-c2cccc(n2)-c2nc(co2)-c2nc1co2 ZINC000049109376 KD Annotated Anodyne COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(C)[C@@]2(O)C#CCNC(=O)C(C)(C)[C@H](O)c1ccccc1 ZINC000049115478 KD Annotated Mild COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(C)[C@@]2(O)C#CCNC(=O)C(C)(C)[C@@H](O)c1ccccc1 ZINC000049115482 KD Annotated Mild O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@H]1c1c(O[C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 ZINC000049589195 KD Annotated Anodyne O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O[C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 ZINC000049589196 KD Annotated Anodyne O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1c1c(O[C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 ZINC000049589197 KD Annotated Anodyne O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1c1c(O[C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 ZINC000049589199 KD Annotated Anodyne O=C1C[C@H](c2ccc(O)cc2)Oc2c1c(O)cc(O[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2[C@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1 ZINC000049589201 KD Annotated Anodyne O=C1C[C@H](c2ccc(O)cc2)Oc2c1c(O)cc(O[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1 ZINC000049589205 KD Annotated Anodyne C/C(=N\NC(=O)c1ccccc1)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000049605985 KD Annotated Reactive CC(C)C[C@@H](/C=N/N1CC(=O)NC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(OCCN2CCOCC2)cc1 ZINC000049626244 KD Annotated Mild COc1cc(COC(=O)COCCOCCO[N+](=O)[O-])c(C(=O)O[C@@H](CNC(C)(C)C)COc2nsnc2N2CCOCC2)c(OC)c1 ZINC000049639296 KD Annotated Anodyne Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)O)c(O)c(S(=O)(=O)O)c2)c(C)c1S(=O)(=O)Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1 ZINC000049654476 KD Annotated Clean CN[C@@H]1[C@H](O[C@@H]2/C3=C/C#C[C@H]4O[C@@]4([C@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2c(O)ccc3c(OC)cc(OC)cc23)O[C@H](C)[C@H](O)[C@@H]1O ZINC000049654648 KD Annotated Anodyne CN[C@@H]1[C@H](O[C@@H]2/C3=C/C#C[C@H]4O[C@@]4([C@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2c(O)ccc3c(OC)cc(OC)cc23)O[C@H](C)[C@@H](O)[C@@H]1O ZINC000049654653 KD Annotated Anodyne CCCCCCCC[C@H]1OC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C ZINC000049672470 KD Annotated Mild CCCCS(=O)(=O)N[C@@H](CNC(=O)[C@@H]1CN(C(=O)CCCCCNC(=O)OC(C)(C)C)C[C@H]1C(=O)O)C(=O)OC(C)(C)C ZINC000049678723 KD Annotated Anodyne N=C(N)CCNc1nc(NCCO)nc(NCCc2ccc(Nc3nc(NCCO)nc(Nc4cccc(F)c4)n3)cc2)n1 ZINC000049679640 KD Annotated Anodyne COc1ccc([C@@H]2C(C#N)=C(N)NC(S[C@@H]3O[C@H](OC(C)=O)[C@@H](OC(=O)O)[C@H](OC(C)=O)[C@H]3OC(C)=O)=C2C#N)cc1 ZINC000049682937 KD Annotated Reactive COc1ccc([C@H]2C(C#N)=C(N)NC(S[C@@H]3O[C@H](OC(C)=O)[C@@H](OC(=O)O)[C@H](OC(C)=O)[C@H]3OC(C)=O)=C2C#N)cc1 ZINC000049682941 KD Annotated Reactive COc1ccc([C@@H]2C(C#N)=C(N)NC(S[C@@H]3O[C@H](OC(C)=O)[C@H](OC(=O)O)[C@H](OC(C)=O)[C@H]3OC(C)=O)=C2C#N)cc1 ZINC000049682944 KD Annotated Reactive COc1ccc([C@H]2C(C#N)=C(N)NC(S[C@@H]3O[C@H](OC(C)=O)[C@H](OC(=O)O)[C@H](OC(C)=O)[C@H]3OC(C)=O)=C2C#N)cc1 ZINC000049682946 KD Annotated Reactive CCOC(=O)CSCC(=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 ZINC000049695199 KD Annotated Clean CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(C)C ZINC000049695317 KD Annotated Anodyne CC(C)(C)OC(=O)NCCNCCNc1ccc(NCCNCCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000049695423 KD Annotated Clean CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@H](C)CCC(N)=O ZINC000049708291 KD Annotated Anodyne O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](O)[C@H](Oc2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)O[C@H](CO)[C@H]1O ZINC000049708332 KD Annotated Clean CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(NS(=O)(=O)N5CCOCC5)cc4)CC3)nc21 ZINC000049709284 KD Annotated Anodyne CS(=O)(=O)NCC#Cc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1 ZINC000049722543 KD Annotated Mild COC(CC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C)OC ZINC000049722851 KD Annotated Anodyne C[C@@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@H]1N=C(c2cccc(O)c2O)O[C@H]1C ZINC000049734146 KD Annotated Clean CCOC(=O)CN(CC#N)[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000049735190 KD Annotated Clean C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@@H]5C[C@@H](C(C)(C)C)[C@]36[C@H](OC(=O)[C@@H]6OC(=O)c3ccc(C(=O)c6ccccc6)cc3)O[C@@]4(C(=O)O5)[C@@]12O ZINC000049739340 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](NC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@@H](C)O1 ZINC000049756299 KD Annotated Unstable O=S(=O)(c1ccccn1)c1ccccc1S(=O)(=O)N1CCC2(CC1)C[C@@H]2NS(=O)(=O)C(F)(F)F ZINC000049756632 KD Annotated Anodyne O=S(=O)(c1ccccn1)c1ccccc1S(=O)(=O)N1CCC2(CC1)C[C@H]2NS(=O)(=O)C(F)(F)F ZINC000049756634 KD Annotated Anodyne CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(CC)CC)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O ZINC000049756783 KD Annotated Anodyne NC(=O)CC[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1 ZINC000049757478 KD Annotated Anodyne NC(=O)CC[C@H](NC(=O)CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1)C(=O)OCc1ccccc1 ZINC000049757479 KD Annotated Anodyne CCCCCCNC(=O)O[C@@H]1[C@@H](OC(=O)NCCCCCC)[C@H](O[C@@H]2CC[C@H](N)[C@@H](CN)O2)[C@@H](N)C[C@H]1N ZINC000049761829 KD Annotated Anodyne COC(=O)[C@H](CCCCN(C)[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)OC(C)=O ZINC000049765411 KD Annotated Clean COC(=O)[C@H](CCCCN(C)[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)OC(C)=O ZINC000049765413 KD Annotated Clean COC(=O)[C@H](CCCCN(C)[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)OC(C)=O ZINC000049765414 KD Annotated Clean COC(=O)[C@H](CCCCN(C)[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)OC(C)=O ZINC000049765415 KD Annotated Clean C[C@@H]1CCO[C@@H]([C@@H](C)O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5C[C@]5(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000049771224 KD 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@@H](C)[C@@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000049771602 KD Annotated Anodyne C[C@@]12[C@H]3C[C@@H](O[C@@H]4[C@@H]5O[C@]5(C)CC[C@@]41COC(=O)[C@H]1O[C@]1(C)CCOC(=O)/C=C/C=C\C(=O)O3)[C@@]21CO1 ZINC000049771933 KD 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@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000049771934 KD Annotated Anodyne CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO ZINC000049772324 KD Annotated Mild CC(C)[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000049774284 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5C[C@]5(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000049774285 KD Annotated Anodyne CCCCCCCCCCCOC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)/C=C/c1ccc(F)cc1 ZINC000049774875 KD Annotated Mild C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000049774965 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000049775113 KD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCC[C@@H](CNC(=O)/C=C/c4c(C)[nH]c(=O)[nH]c4=O)C3)c(F)c2)C(=O)O1 ZINC000049775417 KD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCC[C@H](CNC(=O)/C=C/c4c(C)[nH]c(=O)[nH]c4=O)C3)c(F)c2)C(=O)O1 ZINC000049775419 KD Annotated Anodyne C=CCCCCCCCCCOC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)/C=C/c1ccc(F)cc1 ZINC000049775443 KD Annotated Mild N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4cccc(Br)c4)cc3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000049776246 KD Annotated Anodyne CC1(C)O[C@](C(=O)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](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@@H]4CC[C@]23C)C[C@H](O)[C@@H]1O ZINC000049776256 KD Annotated Anodyne N=C(N)NCCCC[C@@H](CC(=O)O)NC(=O)c1sccc1NS(=O)(=O)c1ccc2nsnc2c1 ZINC000049777238 KD Annotated Anodyne CC(=O)O[C@H]1O[C@@H](SC2=C(C#N)[C@H](c3ccccc3)C(C#N)=C(N)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O ZINC000049777291 KD Annotated Reactive CC(=O)O[C@H]1O[C@@H](SC2=C(C#N)[C@@H](c3ccccc3)C(C#N)=C(N)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O ZINC000049777292 KD Annotated Reactive CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000049777494 KD Annotated Anodyne COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(CO)=C5C[C@H]5[C@](O)(COC(=O)/C(C)=C/CO)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 ZINC000049777878 KD Annotated Anodyne CC(=O)O[C@H]1O[C@@H](SC2=C(C#N)[C@H](c3ccccc3)C(C#N)=C(N)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)O ZINC000049778045 KD Annotated Reactive CC(=O)O[C@H]1O[C@@H](SC2=C(C#N)[C@@H](c3ccccc3)C(C#N)=C(N)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)O ZINC000049778046 KD Annotated Reactive CC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/CO)[C@H](C)C[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@]12C ZINC000049778185 KD 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)[C@@H](C)O)Cc1ccc(O)cc1)Cc1ccc(O)cc1 ZINC000049780124 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H]([C@@H](C)O)OC[C@H](O)[C@@]5(C)O[C@@H]5C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000049780207 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OC[C@H](O)[C@@]5(C)O[C@@H]5C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 ZINC000049780208 KD Annotated Anodyne C[C@@H]1CCO[C@@H]([C@@H](C)O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5C[C@]5(C)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000049780210 KD Annotated Anodyne C/C=C(\C)C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]2(C)[C@@H]3C[C@@]4(O)C5=C(C6=C(C)C(=O)O[C@]6(OC)[C@H](O)[C@@]5(C)[C@@H]5C[C@@H]54)[C@@]34OC(=O)C(CO)=C4C[C@@H]12 ZINC000049780437 KD Annotated Anodyne CC(=O)O[C@H]1O[C@@H](SC2=C(C#N)[C@H](c3ccc([N+](=O)[O-])cc3)C(C#N)=C(N)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)O ZINC000049780476 KD Annotated Reactive CC(=O)O[C@H]1O[C@@H](SC2=C(C#N)[C@@H](c3ccc([N+](=O)[O-])cc3)C(C#N)=C(N)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)O ZINC000049780477 KD Annotated Reactive CCCCCCC[C@H](O)C(C)(C)C(=O)NCc1cn(CCCCC#C[C@]2(O)C(C)(C)C(=O)N[C@@]2(CO)C(=O)OC)nn1 ZINC000049780728 KD Annotated Mild CCCCCCC[C@@H](O)C(C)(C)C(=O)NCc1cn(CCCCC#C[C@]2(O)C(C)(C)C(=O)N[C@@]2(CO)C(=O)OC)nn1 ZINC000049780729 KD Annotated Mild Cc1nc(C)c(C(=O)OC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](COC(=O)c2oc(C)nc2C)NC(=O)c2coc(-c3ccccc3)n2)C(=O)O)o1 ZINC000049781075 KD Annotated Anodyne CC1=C(CCC(=O)N[C@H]2[C@@H](Sc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O)C(=O)c2c(O)cccc2C1=O ZINC000049781281 KD Annotated Mild COC(=O)c1nc(Nc2ccc(SC)cc2)nn1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049781365 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@@H](N)C[C@@H](N)C4)nc(N4C[C@@H](N)C[C@@H](N)C4)n3)cc2O)cc1 ZINC000049781902 KD Annotated Anodyne CC[C@@H]1O[C@H](O[C@@H]2c3cc4c(cc3[C@@H]3[C@H]2OC(=O)[C@@]32C(=O)C=Cc3c(C)cc(OC)cc32)[C@@](O)([C@@H]2COC(=O)O2)C=C4)[C@H](NC)[C@@H](O)[C@H]1O ZINC000049781933 KD Annotated Mild CC(=O)NC[C@@H]1O[C@@H]2C[C@]3(C)O[C@@H]4C=C[C@@H]5O[C@@H]6C=C[C@@H]7O[C@H](/C=C/C=C/C=O)C=C[C@H]7O[C@H]6C[C@H]5O[C@H]4C[C@H]3O[C@H]2C[C@H]1O ZINC000049783721 KD Annotated Reactive CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@@H]4CC(c5ccccn5)=NO4)CC3)c(F)c2)C(=O)O1 ZINC000049783973 KD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)[C@H]4CC(c5ccccn5)=NO4)CC3)c(F)c2)C(=O)O1 ZINC000049783974 KD Annotated Anodyne CC(=O)O[C@H](C)CNC(=O)C[C@H]1O[C@@H](CNCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12 ZINC000049784081 KD Annotated Mild COC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)C#CCCCCn1cc(CNC(=O)C(C)(C)[C@H](O)CCCCc2ccccc2)nn1 ZINC000049784374 KD Annotated Mild COC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)C#CCCCCn1cc(CNC(=O)C(C)(C)[C@@H](O)CCCCc2ccccc2)nn1 ZINC000049784375 KD Annotated Mild C[C@@H]1[C@@H]([C@@H]2O[C@H](O)[C@@]3(C)O[C@@]23C)O[C@@]2(O)C[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@@H]3CC[C@]1(O)[C@]32C ZINC000049784501 KD Annotated Mild COc1ccc(C2=NO[C@H](C(=O)N3CCN(c4ccc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)CC3)C2)cc1O ZINC000049784738 KD Annotated Anodyne COc1ccc(C2=NO[C@@H](C(=O)N3CCN(c4ccc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)CC3)C2)cc1O ZINC000049784739 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1=O)[C@]4(C)[C@]31CO1 ZINC000049785746 KD Annotated Mild C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H](Br)[C@](C)(O)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000049785925 KD Annotated Reactive Cc1cc(NS(=O)(=O)c2ccc(NCNC(=O)C3=C(O)[C@H](N(C)C)[C@@H]4C[C@@H]5C(=C(O)[C@]4(O)C3=O)C(=O)c3c(O)cccc3[C@@]5(C)O)cc2)no1 ZINC000049786044 KD Annotated Mild CC1=C(CCCC(=O)N[C@H]2[C@@H](Sc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O)C(=O)c2c(O)cccc2C1=O ZINC000049793445 KD Annotated Mild C[C@@H]1CCO[C@@H]([C@@H](C)O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000049793452 KD Annotated Anodyne CC(=O)O[C@H]1O[C@@H](SC2=C(C#N)[C@H](c3ccccc3)C(C#N)=C(N)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(=O)O ZINC000049793551 KD Annotated Reactive CC(=O)O[C@H]1O[C@@H](SC2=C(C#N)[C@@H](c3ccccc3)C(C#N)=C(N)N2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(=O)O ZINC000049793552 KD Annotated Reactive CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OC[C@H](O)[C@@H](C)CC(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000049793593 KD Annotated Anodyne C[C@H](O)[C@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@H]5C[C@@]5(C)CC[C@]4(COC(=O)[C@H]4O[C@]4(C)[C@@H](O)CO1)[C@]2(C)[C@]31CO1 ZINC000049793631 KD Annotated Anodyne CC(=O)O[C@@H]1C(=O)OC[C@]23CC[C@@]4(C)O[C@H]4[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\C(=O)OCC[C@H]1C)[C@@]3(C)[C@]21CO1 ZINC000049793633 KD Annotated Anodyne N#C/C(C(=O)N1NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=c1/[nH]/c(=C/c2ccccc2)c(=O)s1 ZINC000049793747 KD Annotated Mild N#C/C(C(=O)N1NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)=c1/[nH]/c(=C/c2ccccc2)c(=O)s1 ZINC000049793748 KD Annotated Mild N#C/C(C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=c1/[nH]/c(=C/c2ccccc2)c(=O)s1 ZINC000049793749 KD Annotated Mild N#C/C(C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)=c1/[nH]/c(=C/c2ccccc2)c(=O)s1 ZINC000049793750 KD Annotated Mild Cc1ccc(C(=O)OC[C@H](NC(=O)CNC(=O)[C@H](COC(=O)c2ccc(C)nc2)NC(=O)c2coc(-c3ccccc3)n2)C(=O)O)cn1 ZINC000049793814 KD Annotated Anodyne CC(=O)OC[C@@H]1[C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(CO)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(O)OC(=O)C(C)=C12 ZINC000049793872 KD Annotated Anodyne C[C@@H]1CCO[C@@H]([C@@H](C)O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000049793878 KD Annotated Anodyne O=C1C=CC(O)(CC(=O)OC[C@H]2O[C@@H](OC(=O)CC3(O)C=CC(=O)C=C3)[C@H](OC(=O)Cc3ccccc3)[C@@H](OC(=O)Cc3ccccc3)[C@@H]2O)C=C1 ZINC000049793909 KD Annotated Mild CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]2Oc2cccc3c(O)c4c(=O)oc5ccc(C)c6c(=O)oc(c23)c4c56)[C@@H]1O ZINC000049802212 KD Annotated Bother C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000049802215 KD Annotated Anodyne C/C=C(\C)C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]2(C)[C@@H]3C[C@@]4(O)C5=C(C6=C(C)C(=O)O[C@]6(O)C(=O)[C@@]5(C)[C@@H]5C[C@@H]54)[C@@]34OC(=O)C(CO)=C4C[C@@H]12 ZINC000049802362 KD Annotated Anodyne COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@@]3(C)O[C@]3(C)OC(C)(C)[C@](C)(O)[C@@](C)(O)[C@H]3O)cc2O)cc1O ZINC000049802461 KD Annotated Anodyne COC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)CCCCCc1cc(CNC(=O)C(C)(C)[C@H](O)c2ccccc2)on1 ZINC000049802720 KD Annotated Anodyne COC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)CCCCCc1cc(CNC(=O)C(C)(C)[C@@H](O)c2ccccc2)on1 ZINC000049802721 KD 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(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O ZINC000049802787 KD Annotated Mild CCOC(=O)c1sc2c(c1C)C(=O)N(N)[C@@H](S[C@@H]1O[C@H](COC(C)=O)C(OC(C)=O)=C(OC(C)=O)[C@H]1OC(C)=O)N2 ZINC000049803076 KD Annotated Anodyne CCOC(=O)c1sc2c(c1C)C(=O)N(N)[C@H](S[C@@H]1O[C@H](COC(C)=O)C(OC(C)=O)=C(OC(C)=O)[C@H]1OC(C)=O)N2 ZINC000049803077 KD Annotated Anodyne C[C@H]1NC(=O)C[C@@]2([C@@](C)(O)C(=O)O)CC[C@@](C)(n3cnc4nc(N)[nH]c(=O)c43)[C@@H](S2)[C@@H](O)C(=O)/C=C/C=C\c2csc1n2 ZINC000049803715 KD 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)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO ZINC000049804023 KD Annotated Mild CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000049808429 KD Annotated Anodyne CCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C ZINC000049816836 KD Annotated Mild Cn1c2ccccc2c2nnc(Sc3nc(NCCN4CCOCC4)nc(NCCN4CCOCC4)n3)nc21 ZINC000049820416 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](Oc2cccc3cccc(O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c23)[C@@H]1OC(C)=O ZINC000049823038 KD 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)/C=C/[S@](C)=O)C(C)C ZINC000049823115 KD 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)/C=C/[S@@](C)=O)C(C)C ZINC000049823116 KD Annotated Anodyne CC(C)[C@@H](/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)COS(=O)(=O)O ZINC000049823179 KD Annotated Anodyne C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)CN(C)CC2=O)C(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C ZINC000049823238 KD Annotated Mild CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000049823253 KD Annotated Anodyne C=C(CCO)C(=O)OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](CO)[C@H](c2cc(OC)c(OC)c(OC)c2)O3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000049823258 KD Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc([C@@H](O)[C@@H]3O[C@H](n4cc(C)c(=O)[nH]c4=O)C[C@H]3O)nn2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049823281 KD Annotated Mild CO[C@H]1[C@H](O)CO[C@@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](O)[C@H](O)[C@H]([C@H](C)/C=C/[C@@H](C)CCO)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)[C@@H]1OC ZINC000049832943 KD Annotated Anodyne CO[C@H]1[C@H](O)CO[C@@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](O)[C@H](O)[C@H]([C@H](C)/C=C/[C@H](C)CCO)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)[C@@H]1OC ZINC000049832944 KD Annotated Anodyne C[C@H](NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)N[C@@H](C)C(=O)NCCNC(=O)OC(C)(C)C ZINC000049832976 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](Oc2cc3ccccc3cc2O[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O ZINC000049833083 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](Oc2ccc3ccccc3c2O[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O ZINC000049833123 KD Annotated Anodyne CC(=O)O[C@H]1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000049833212 KD Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(C[C@@H](O)[C@@H]3O[C@H](n4cc(C)c(=O)[nH]c4=O)C[C@H]3O)nn2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833215 KD Annotated Mild C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C(=O)C(C)=C(OC)C5=O)[C@H](OC(C)=O)[C@@H]([C@H](C#N)N31)N4C)C(=O)C(C)=C(OC)C2=O ZINC000049833232 KD Annotated Mild CC(=O)Nc1ccc(C(=O)Nc2ccccc2NC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c([N+](=O)[O-])c2)cc1 ZINC000049833281 KD Annotated Bother C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(C[C@H](O)[C@@H]3O[C@H](n4cc(C)c(=O)[nH]c4=O)C[C@H]3O)nn2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833375 KD Annotated Mild COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C(C(=O)O)[C@H]4CC[C@](C)(O)[C@@H]34)[C@H](OC(=O)c3ccc(O)cc3)[C@@H](O)[C@@H]2O)ccc1O ZINC000049833408 KD Annotated Anodyne CC(=O)OC/C1=C/[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@@H]2[C@](C)([C@@H](OC(C)=O)C[C@@H]3O[C@@]32C)[C@@H](OC(C)=O)C[C@H]1OC(C)=O ZINC000049833427 KD Annotated Anodyne COc1ccc(C(=O)O[C@@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@@]3(C[C@@]3(O)[C@@H]6CN7C[C@@H](C)CC[C@H]7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]53O)O[C@@]42O)cc1OC ZINC000049833542 KD Annotated Anodyne CCCCCCCC(=O)OC1=C(C)C2(OCCO2)C(=O)C2=C1N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O ZINC000049836591 KD Annotated Mild CC(=O)Oc1ccc(/C=C/C(=O)O[C@H](C(N)=O)[C@H](OC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O ZINC000049841122 KD Annotated Anodyne COc1cccc2c1C(=O)C1=C(C2=O)[C@H](O)C2=C([C@@H](C[C@@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C[C@@](O)(/C(C)=N/NC(=O)c3ccccc3)C2)[C@@H]1O ZINC000049841130 KD Annotated Reactive COc1cccc2c1C(=O)C1=C(C2=O)[C@H](O)C2=C([C@@H](C[C@@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C[C@@](O)(/C(C)=N/NC(=O)c3ccccc3)C2)[C@H]1O ZINC000049841131 KD Annotated Reactive COc1cccc2c1C(=O)C1=C(C2=O)[C@@H](O)C2=C([C@@H](C[C@@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C[C@@](O)(/C(C)=N/NC(=O)c3ccccc3)C2)[C@@H]1O ZINC000049841132 KD Annotated Reactive COc1cccc2c1C(=O)C1=C(C2=O)[C@@H](O)C2=C([C@@H](C[C@@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C[C@@](O)(/C(C)=N/NC(=O)c3ccccc3)C2)[C@H]1O ZINC000049841133 KD Annotated Reactive CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](Oc2cc(O[C@@H]3OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3ccccc3c2)[C@@H]1OC(C)=O ZINC000049841177 KD Annotated Anodyne CCN(CC)[C@H]1C[C@](C)(O)[C@H](C(=O)OC)c2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000049841222 KD Annotated Clean COc1c(N2CCN(C(=O)OCOC(=O)CCC(P(=O)(O)O)P(=O)(O)O)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000049841240 KD Annotated Anodyne C=C(CCO)C(=O)OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](COC(C)=O)[C@H](c2cc(OC)c(OC)c(OC)c2)O3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000049841337 KD Annotated Mild C=C1[C@H](O)[C@@]23CC[C@@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)C[C@H](C)CC)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 ZINC000049841512 KD Annotated Mild C=C1[C@H](O)[C@@]23CC[C@@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)C[C@@H](C)CC)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 ZINC000049841513 KD Annotated Mild CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](Oc2ccc3c(O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cccc3c2)[C@@H]1OC(C)=O ZINC000049844820 KD Annotated Anodyne CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](NC)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000049850521 KD Annotated Clean CC(=O)OC[C@@H]1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)C3=C(C)[C@@H](OC(C)=O)C[C@@]3(C(C)(C)O)[C@@H](O)[C@H]12 ZINC000049853721 KD Annotated Anodyne in-vitro biogenic COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1I ZINC000049864983 KD Annotated Clean C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN3CCOCC3)nn2)O1 ZINC000049867277 KD Annotated Mild C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN3CCOCC3)nn2)O1 ZINC000049867280 KD Annotated Mild CC(=O)O[C@H]1C[C@]2(C)[C@H]3[C@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C[C@H]1OC(C)=O ZINC000049872167 KD Annotated Anodyne C=C1/C=C\[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@@H](C)[C@H](OC(C)=O)[C@@H]1O[C@@H]12 ZINC000049872184 KD Annotated Reactive Nc1ncnc2c1ncn2CCn1cc(CO[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)nn1 ZINC000049872292 KD Annotated Clean C=C1C[C@H](OC(=O)[C@](C)(O)CBr)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CBr ZINC000049872380 KD Annotated Reactive CC(=O)O[C@H]1CC[C@]2(CO2)[C@@H]2[C@@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(\C)CC[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C ZINC000049872504 KD Annotated Anodyne Nc1ncnc2c1ncn2CCn1cc(CO[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)nn1 ZINC000049877694 KD Annotated Clean CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000049877889 KD Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000049877892 KD Annotated Anodyne CC(=O)O[C@@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](O)[C@H](C)[C@@H](O)CCO)OC(=O)[C@H](C)N(C)C)[C@H](C)/C=C/N(C)C=O ZINC000049878280 KD Annotated Anodyne COc1ccc(O[P@@](=O)(OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)N2CCC[C@H]2C(=O)OCc2ccccc2)cc1 ZINC000049878588 KD Annotated Anodyne COc1ccc(O[P@@](=O)(OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)N2CCC[C@H]2C(=O)OCc2ccccc2)cc1 ZINC000049878591 KD Annotated Anodyne COc1ccc(O[P@](=O)(OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)N2CCC[C@H]2C(=O)OCc2ccccc2)cc1 ZINC000049878594 KD Annotated Anodyne COc1ccc(O[P@](=O)(OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)N2CCC[C@H]2C(=O)OCc2ccccc2)cc1 ZINC000049878596 KD Annotated Anodyne COc1ccc(O[P@@](=O)(N[C@H](C(=O)OC2CCCCC2)C(C)C)OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1 ZINC000049881552 KD Annotated Anodyne COc1ccc(O[P@](=O)(N[C@H](C(=O)OC2CCCCC2)C(C)C)OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1 ZINC000049881553 KD Annotated Anodyne COc1ccc(O[P@@](=O)(N[C@H](C(=O)OC2CCCCC2)C(C)C)OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1 ZINC000049881554 KD Annotated Anodyne COc1ccc(O[P@](=O)(N[C@H](C(=O)OC2CCCCC2)C(C)C)OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1 ZINC000049881555 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](Oc2cccc3c(O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cccc23)[C@@H]1OC(C)=O ZINC000049881848 KD Annotated Anodyne COc1ccccc1OCCN1CCN([C@H]2C(=O)N(CN3N=C[C@@H](Cl)[C@@H](N4CCN(CCOc5ccccc5OC)CC4)C3=O)N=C[C@H]2Cl)CC1 ZINC000049888782 KD Annotated Reactive COc1ccccc1OCCN1CCN([C@H]2C(=O)N(CN3N=C[C@@H](Cl)[C@H](N4CCN(CCOc5ccccc5OC)CC4)C3=O)N=C[C@H]2Cl)CC1 ZINC000049888783 KD Annotated Reactive COc1ccccc1OCCN1CCN([C@H]2C(=O)N(CN3N=C[C@H](Cl)[C@@H](N4CCN(CCOc5ccccc5OC)CC4)C3=O)N=C[C@H]2Cl)CC1 ZINC000049888784 KD Annotated Reactive COc1ccccc1OCCN1CCN([C@H]2C(=O)N(CN3N=C[C@H](Cl)[C@H](N4CCN(CCOc5ccccc5OC)CC4)C3=O)N=C[C@H]2Cl)CC1 ZINC000049888785 KD Annotated Reactive CC1=C2[C@H]3[C@](C)(CC[C@]45C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7C[C@H](O)[C@H]4C(=O)[C@@]3(O[C@@H]3[C@H](C)C(=O)O[C@H]23)O5)C1=O ZINC000049888791 KD Annotated Mild O=C(O)C1=C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1 ZINC000049888813 KD Annotated Clean CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](Oc2ccc(O[C@@H]3OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3ccccc23)[C@@H]1OC(C)=O ZINC000049888859 KD Annotated Anodyne C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4c5c(O)c(OC)c(C)c(O)c5[C@H](O)[C@@H]([C@H](O)N31)N4C)C(=O)C(C)=C(OC)C2=O ZINC000049888962 KD Annotated Mild Cc1cc(O)c2c(c1)[C@H](O)[C@]13Cc4cc(O)c5c(c4[C@H]1C=C[C@@H](O)[C@@]3(O)C2=O)C(=O)c1c(O)ccc(O)c1C5=O ZINC000049889034 KD Annotated Clean O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)[C@]2(O)C=CCCC2=O)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000049889058 KD Annotated Anodyne O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)C=CCCC2=O)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000049889059 KD Annotated Anodyne COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c5c(=O)c6cc(O)c(O)cc6oc45)cc(O)c3oc2c1 ZINC000049889177 KD Annotated Clean in-vitro COc1cc2c(cc1OCc1ccccc1)N(C(=O)OCc1ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c([N+](=O)[O-])c1)[C@H](O)[C@@H]1CCCN1C2=O ZINC000049889222 KD Annotated Bother COc1cc2c(cc1OCc1ccccc1)N(C(=O)OCc1ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c([N+](=O)[O-])c1)[C@@H](O)[C@@H]1CCCN1C2=O ZINC000049889223 KD Annotated Bother C=C1[C@@H]2CC[C@@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O ZINC000049889368 KD Annotated Mild C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O ZINC000049889369 KD Annotated Mild CC(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H]1OC(C)=O ZINC000049889384 KD Annotated Anodyne C=C1/C=C/[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[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000049889397 KD Annotated Reactive CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](Oc2ccc3cc(O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)ccc3c2)[C@@H]1OC(C)=O ZINC000049889404 KD Annotated Anodyne CCCO[C@H]1C[C@@](C)(O)[C@H](C(=O)OC)c2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000049889428 KD Annotated Clean CC(=O)OC[C@@H]1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@@]3(C(C)(C)O)[C@@H](O)[C@H]12 ZINC000049889429 KD Annotated Anodyne CC(=O)[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@]12C ZINC000049889510 KD Annotated Anodyne CC1=C2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[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 ZINC000049889534 KD Annotated Anodyne CO[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H]([C@H](O)C[C@@]4(O)[C@@H]5[C@H](O)C[C@H]([C@H](C)CC[C@H](O)C(C)C)[C@@]5(C)CC[C@H]34)[C@H]2O)OC[C@@H](O)[C@@H]1O ZINC000049889535 KD Annotated Anodyne CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000049898181 KD Annotated Anodyne C=CCNC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)CC)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000049898188 KD Annotated Mild CC(=O)OC[C@@H]1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@H](O)C3=C(C)[C@@H](O)C[C@@]3(C(C)(C)O)[C@@H](O)[C@H]12 ZINC000049898228 KD Annotated Anodyne in-vitro CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@H]3[C@@H](CN2C1=O)C3(C)C)C(C)(C)C)S(C)(=O)=O ZINC000049898290 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](Oc2ccc3ccc(O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3c2)[C@@H]1OC(C)=O ZINC000049898298 KD Annotated Anodyne CC(C)[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000049898375 KD Annotated Anodyne CC(=O)O[C@H]1C[C@]2(C(C)(C)O)C(=C1C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]1[C@@H]2OC(C)=O ZINC000049898482 KD Annotated Anodyne in-vitro biogenic C=C1[C@H](O)[C@@]23CC[C@@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)/C(C)=C\C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 ZINC000049898551 KD Annotated Mild CCCO[C@H]1C[C@](C)(O)[C@H](C(=O)OC)c2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000049898555 KD Annotated Clean C=C[C@]1(C)C=C2C(=O)C[C@@]3(C)C(C)(C)[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)CC[C@]3(C)[C@H]2CC1 ZINC000049898570 KD Annotated Mild CCCC(=O)O[C@@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@@]3(C)O[C@H]3[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O ZINC000049898647 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](Oc2ccc3cccc(O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c3c2)[C@@H]1OC(C)=O ZINC000049898649 KD Annotated Anodyne CN[C@H]1[C@H](O[C@@H]2c3cc4c(cc3[C@@H]3[C@H]2OC(=O)[C@@]32C(=O)C=Cc3c(C)cc(OC)cc32)[C@@](O)([C@@H]2COC(=O)O2)C=C4)O[C@@H](C)[C@H](O)[C@@H]1O ZINC000049898716 KD Annotated Mild CN[C@H]1[C@H](O[C@@H]2c3cc4c(cc3[C@@H]3[C@H]2OC(=O)[C@@]32C(=O)C=Cc3c(C)cc(OC)cc32)[C@@](O)([C@H]2COC(=O)O2)C=C4)O[C@@H](C)[C@H](O)[C@@H]1O ZINC000049898717 KD Annotated Mild C[C@@H]1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(O)cc3)[C@@H]21 ZINC000049898772 KD Annotated Clean 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)N4[C@H]5C(=CC=C[C@@H]5O)[C@@H](O)[C@@]4(SC)C(=O)N3[C@@H]21 ZINC000049898782 KD 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)N4[C@H]5C(=CC=C[C@@H]5O)[C@@H](O)[C@@]4(SC)C(=O)N3[C@@H]21 ZINC000049898784 KD Annotated Mild CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)[C@@H](C(C)C)c2ccc3c(c[nH]c3c2)C[C@@H](C(=O)OC)NC(=O)[C@H](C(C)C)NC1=O ZINC000049899435 KD Annotated Anodyne CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)C[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1 ZINC000049899450 KD Annotated Anodyne CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O ZINC000049899531 KD Annotated Anodyne C=C1C[C@H](OC(=O)[C@](C)(O)CI)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CI ZINC000049908012 KD Annotated Reactive CC[C@H](C)[C@H](N)C(=O)N[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000049918243 KD Annotated Clean Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](COC(=O)CCC(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N3CSC[C@H]3C(=O)NC(C)(C)C)O2)c(=O)[nH]c1=O ZINC000049926413 KD Annotated Clean Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COC(=O)CCC(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N3CSC[C@H]3C(=O)NC(C)(C)C)O2)c(=O)[nH]c1=O ZINC000049926420 KD Annotated Clean COC(=O)[C@H](CCCCCN[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)OC(C)=O ZINC000049932102 KD Annotated Clean COC(=O)[C@H](CCCCCN[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)OC(C)=O ZINC000049932103 KD Annotated Clean COC(=O)[C@H](CCCCCN[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)OC(C)=O ZINC000049932104 KD Annotated Clean COC(=O)[C@H](CCCCCN[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)OC(C)=O ZINC000049932105 KD Annotated Clean N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(C(=O)N4CCc5cc(Br)ccc54)c(O)c3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000049942447 KD Annotated Anodyne C=C[C@](C)(O)CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12 ZINC000049942505 KD Annotated Mild CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3C[C@@H](C)[C@](C)(CC/C(C)=C/CO)[C@H]4CCC=C(C)[C@]34C)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000049942506 KD Annotated Anodyne C=C[C@](C)(O)CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](OC(C)=O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12 ZINC000049942507 KD Annotated Mild CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(C)=O ZINC000049946821 KD Annotated Anodyne C[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5OC(C)(C)[C@@H]6C[C@@H]5O[C@@]53C(=O)[C@@]3(O[C@@H]5[C@H](C)C(=O)O[C@@H]5[C@@H]1[C@@H]23)O4 ZINC000049952326 KD Annotated Anodyne CC1=C[C@H]([C@H]2O[C@]34C(=CC[C@@H]3[C@@H]2C)[C@@H]2[C@H](O)C[C@H]3C(C)(C)O[C@@H]5CC(=O)O[C@]35C[C@@]2(O)C[C@@H]4O)OC1=O ZINC000049952336 KD Annotated Anodyne CC[C@@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000000752098 KD Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000000768150 KD Annotated Anodyne CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(N)=O)cc21 ZINC000000768151 KD Annotated Anodyne CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCN2CCOCC2)cc1 ZINC000000769392 KD Annotated Bother CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCN2CCOCC2)cc1 ZINC000000769394 KD Annotated Bother COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](C)C(=O)N2 ZINC000000777464 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](C)C(=O)N2 ZINC000000777465 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@@H](C)C(=O)N2 ZINC000000777466 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](C)C(=O)N2 ZINC000000777467 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000777468 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000777469 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000777470 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](Cc1ccc(O)cc1)C(=O)N2 ZINC000000777471 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CC(C)C)C(=O)N2 ZINC000000777472 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CC(C)C)C(=O)N2 ZINC000000777473 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CC(C)C)C(=O)N2 ZINC000000777474 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CC(C)C)C(=O)N2 ZINC000000777475 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 ZINC000000777488 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 ZINC000000777489 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 ZINC000000777490 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 ZINC000000777491 KD Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@H]2C)cc1 ZINC000000777496 KD Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@H]2C)cc1 ZINC000000777497 KD Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@H]2C)cc1 ZINC000000777498 KD Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@H]2C)cc1 ZINC000000777499 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC=CCC1)[C@@H](C)C(=O)N2 ZINC000000777502 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)CC(=O)N2 ZINC000000787469 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)CC(=O)N2 ZINC000000787471 KD Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000787693 KD Annotated Anodyne CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000787694 KD Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000787696 KD Annotated Anodyne CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000787697 KD Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000787698 KD Annotated Anodyne CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000787699 KD Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000787701 KD Annotated Anodyne CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000787702 KD Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000000787703 KD Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000000787705 KD Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000000787706 KD Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(C)=O)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000000787707 KD Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000788011 KD Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 ZINC000000788012 KD Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000000788013 KD Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](N(CCCN1CCCC1=O)C(C)=O)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000000788014 KD Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000788071 KD Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 ZINC000000788072 KD Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000788074 KD Annotated Anodyne CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 ZINC000000788076 KD Annotated Anodyne C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C ZINC000005004101 KD 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](NC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000005028902 KD Annotated Clean COC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000005085313 KD Annotated Clean in-vitro COC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000005085314 KD Annotated Clean in-vitro COC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O ZINC000005085315 KD Annotated Clean in-vitro COC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O ZINC000005085316 KD Annotated Clean in-vitro COc1cc(O)c2c(O)c3c(c4c2c1[C@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@@]1(O)CC(O)=C(C(N)=O)C(=O)[C@@]1(O)C3=O ZINC000005160187 KD Annotated Mild in-vitro COc1ccc2cc1/C=C\NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1[C@@H](CCN1C(=O)[C@@H](NC(=O)[C@@H](C)N(C)C)C(C)C)O2 ZINC000005339302 KD Annotated Anodyne COc1ccc2cc1/C=C\NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1[C@@H](CCN1C(=O)[C@H](NC(=O)[C@@H](C)N(C)C)C(C)C)O2 ZINC000005339304 KD Annotated Anodyne COc1ccc2cc1/C=C\NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1[C@H](CCN1C(=O)[C@@H](NC(=O)[C@@H](C)N(C)C)C(C)C)O2 ZINC000005339305 KD Annotated Anodyne COc1ccc2cc1/C=C\NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@@H](C)N(C)C)C(C)C)O2 ZINC000005339307 KD 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(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000005371360 KD Annotated Clean in-vitro COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000005411785 KD Annotated Anodyne COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000005411788 KD 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](O)[C@@H](C)O1 ZINC000005430591 KD 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](N(C)C)[C@@H](O)[C@@H](C)O1 ZINC000005437192 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(C)=O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000005437580 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](N)C[C@@H](C)O1 ZINC000005439338 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)C[C@@H](C)O1 ZINC000005439343 KD Annotated Clean CCN(CC)[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 ZINC000005439638 KD Annotated Clean CCCCS(=O)(=O)N[C@@H](CC#Cc1ccc2c(c1)c(=O)n(CCC1CCNCC1)c(=O)n2Cc1ccncc1)C(=O)O ZINC000005494272 KD Annotated Mild C=C1C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(=C/C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@H](C)[C@@H](OC(C)=O)C[C@@H]12 ZINC000523041450 KD Annotated Mild O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@H](O)CN2)c1)c1cc(Cl)cc(I)c1O ZINC000053007438 KD Annotated Clean O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@H](O)CN2)c1)c1cc(Cl)cc(Cl)c1O ZINC000053007457 KD Annotated Clean O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@H](O)CN2)c1)c1cc(Br)cc(Cl)c1O ZINC000053014363 KD Annotated Clean O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@H](O)CN2)c1)c1cc(Br)cc(Br)c1O ZINC000053177345 KD Annotated Clean O=C(O)C[C@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@H](O)CN2)c1)c1cc(Cl)cc(I)c1O ZINC000053224578 KD Annotated Clean CN(C)CCCN1CCN(/C=N/c2ccc3nc(N4CCN(C)CC4)c(N4CCN(C)CC4)nc3c2)CC1 ZINC000053257324 KD Annotated Mild Cn1cc(S(N)(=O)=O)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12 ZINC000053277656 KD Annotated Anodyne CC(=O)c1c(F)c(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C ZINC000053294190 KD Annotated Anodyne CC(=O)N[C@@H](Cc1ccc(P(=O)(O)O)c(P(=O)(O)O)c1)C(=O)N[C@@H]1CCCCc2cc(OCC3CCCCC3)c(C(N)=O)cc21 ZINC000053683321 KD Annotated Anodyne in-vivo CN[C@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@@H]1O[C@H]1/C2=C/C#C[C@@H]3O[C@]3([C@H]3COC(=O)O3)C#CC2=C[C@@H]1OC(=O)c1c(O)ccc2c(C)cc(OC)cc12 ZINC000053683532 KD Annotated Mild in-vivo CN1C(=C2C=CC(=NCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)C=C2)c2cc(N)ccc2-c2ccc(N)cc21 ZINC000535371410 KD Annotated Mild CC1=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)O[C@@H]2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000535386611 KD Annotated Mild CCOC(=O)CN[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000005520915 KD Annotated Clean O=C1c2ccccc2C(=O)c2c(NCCNC(=O)[C@@H]3CCCN3)ccc(NCCNC(=O)[C@@H]3CCCN3)c21 ZINC000005542841 KD Annotated Clean O=C1c2ccccc2C(=O)c2c(NCCNC(=O)[C@H]3CCCN3)ccc(NCCNC(=O)[C@@H]3CCCN3)c21 ZINC000005542843 KD Annotated Clean O=C1c2ccccc2C(=O)c2c(NCCNC(=O)[C@H]3CCCN3)ccc(NCCNC(=O)[C@H]3CCCN3)c21 ZINC000005542847 KD Annotated Clean CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)C(/C=N\Nc1nc2ccccc2c(=O)[nH]1)=N\Nc1nc2ccccc2c(=O)[nH]1 ZINC000005543413 KD Annotated Mild CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)C(/C=N\Nc1nc2ccccc2c(=O)[nH]1)=N\Nc1nc2ccccc2c(=O)[nH]1 ZINC000005543416 KD Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)C(/C=N\Nc1nc2ccccc2c(=O)[nH]1)=N\Nc1nc2ccccc2c(=O)[nH]1 ZINC000005543417 KD Annotated Mild CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(/C=N\Nc1nc2ccccc2c(=O)[nH]1)=N\Nc1nc2ccccc2c(=O)[nH]1 ZINC000005543419 KD Annotated Mild CCOC(=O)c1c(N2CCOCC2)[nH]c(=O)c(C(c2c(O)c(C(=O)OCC)c(N3CCOCC3)[nH]c2=O)C(C)C)c1O ZINC000005544085 KD Annotated Anodyne CCOC(=O)c1c(N2CCOCC2)[nH]c(=O)c(C(c2ccco2)c2c(O)c(C(=O)OCC)c(N3CCOCC3)[nH]c2=O)c1O ZINC000005544091 KD Annotated Anodyne Cn1cnc(Sc2c(O)cc(O)c3c2C[C@@H](C(=O)O)N[C@H]3Cc2ccc(O)cc2)c1C[C@H](N)C(=O)O ZINC000005545534 KD Annotated Clean CNC(=O)OCc1nc(SSc2nc(COC(=O)NC)c(COC(=O)NC)n2C)n(C)c1COC(=O)NC ZINC000005545751 KD Annotated Reactive O=C(O)[C@H](CO)NC(=O)[C@@H]1[C@H](C(=O)O)[C@H](c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N1c1ccncc1 ZINC000005581852 KD Annotated Anodyne O=C(O)[C@H](CO)NC(=O)[C@@H]1[C@H](C(=O)O)[C@@H](c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N1c1ccncc1 ZINC000005581855 KD Annotated Anodyne COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Cl)cc2[nH]c1=O ZINC000005724046 KD Annotated Bother COc1ccc(/C(=N\NC(=O)C(=O)NN)[C@H](c2ccc(OC)cc2)[C@]2(O)C(=O)Nc3ccccc32)cc1 ZINC000005808892 KD Annotated Reactive COc1ccc(/C(=N\NC(=O)C(=O)NN)[C@@H](c2ccc(OC)cc2)[C@]2(O)C(=O)Nc3ccccc32)cc1 ZINC000005808894 KD Annotated Reactive C/C(=C\C(=O)OCCCCCCCC(=O)N[C@H]1CCCNC1=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 ZINC000005812383 KD Annotated Anodyne CC(=O)O[C@@H]1CO[C@H](N2C(=O)C(=O)c3cc(Br)c([N+](=O)[O-])cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005836557 KD Annotated Anodyne COc1ccc(NC(=O)/C(=N\NC(=O)C[n+]2ccccc2)c2c(O)c3ccc(O)cc3oc2=O)c([N+](=O)[O-])c1 ZINC000005837181 KD Annotated Reactive COc1ccc(-c2c(C#N)c(=O)nc(SC)n2[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000005854034 KD Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2F)C1)C(=O)c1ccccc1C3=O ZINC000005855534 KD Annotated Clean CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)CNn1c(-c2ccc(C)cc2)nc2ccccc2c1=O ZINC000005885512 KD Annotated Anodyne CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)CNn1c(-c2ccc(C)cc2)nc2ccccc2c1=O ZINC000005885523 KD Annotated Anodyne CSc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c2c(OC(C)=O)c(C)c(=O)oc2n1 ZINC000005886433 KD Annotated Anodyne CSc1nc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c2c(OC(C)=O)c(C)c(=O)oc2n1 ZINC000005886438 KD Annotated Anodyne CCc1c(OC(C)=O)c2c(N[C@H]3OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)nc2oc1=O ZINC000005886497 KD Annotated Anodyne CCc1c(OC(C)=O)c2c(N[C@@H]3OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)nc2oc1=O ZINC000005886501 KD Annotated Anodyne COC(=O)C1=C(OC(=O)/C=C/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 ZINC000005924678 KD Annotated Anodyne COC(=O)C1=C(OC(=O)/C=C/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 ZINC000005924683 KD Annotated Anodyne COC(=O)C1=C(OC(=O)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 ZINC000005924687 KD Annotated Anodyne COC(=O)C1=C(OC(=O)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 ZINC000005924689 KD Annotated Anodyne CC(C)C(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C ZINC000005957584 KD Annotated Anodyne CC(C)C(=O)OC[C@@H]1O[C@@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C ZINC000005957585 KD Annotated Anodyne C[C@H]1CCc2c(N3CCC(OC(=O)[C@H](N)CCCN=C(N)N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 ZINC000055669672 KD 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]2[C@H](O[C@@H]3COC[C@@H](C#N)N32)[C@H](C)O1 ZINC000058486000 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000058487010 KD Annotated Anodyne CCOC(=O)CN1CCN(c2ccnc(-n3ccnc3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000058491856 KD Annotated Anodyne NCCOCCOCCNC(=O)CCC(=O)NCCC[n+]1ccc(Cc2sc3ccccc3[n+]2CCCS(=O)(=O)O)c2ccccc21 ZINC000584904906 KD Annotated Clean CNC(=O)[C@@H]1C[C@H](N2CCc3c(ncnc3OCCC3CC3)C2)CN1C(=O)c1ccc(CN)c(OC)c1 ZINC000584905121 KD Annotated Anodyne CC[C@H](CO)NS(=O)(=O)c1cc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)ccc1OC ZINC000584905205 KD Annotated Anodyne CS(=O)(=O)N1CCO[C@H](c2csc(-c3cc(N4CCOCC4)ccc3NC(=O)c3ncc[nH]3)n2)C1 ZINC000584905233 KD Annotated Anodyne COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1S(=O)(=O)N1CCOCC1 ZINC000584905334 KD Annotated Anodyne O=C(CCl)Nc1ccc(C#Cc2ccc(NC(=O)CCl)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 ZINC000584905541 KD Annotated Reactive CC/C=C(\C(=O)N[C@H](C=O)[C@@H]1NC(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=N)O)CS1)c1csc(N)n1 ZINC000584905577 KD 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)C(=N)[C@H](C)O1 ZINC000058503224 KD Annotated Anodyne O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@H](O)CN2)c1)c1cc(Br)cc(Br)c1O ZINC000058510281 KD Annotated Clean COc1c(N2CCN(C(=O)OCOC(=O)CCC(P(=O)(O)O)P(=O)(O)O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000058523346 KD Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000058542940 KD 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(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@H](O)[C@H](C)O1 ZINC000058543055 KD Annotated Clean O=c1c2cc(O)c(O)cc2oc2c(-c3cc(O)c4oc5cc(O)cc(O)c5c(=O)c4c3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000058548214 KD Annotated Clean CC(=O)[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2C1(C)C)C(=O)c1ccccc1C3=O ZINC000058549784 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NCCCCCOC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000058563613 KD Annotated Anodyne CCOC(=O)OCOC(=O)NC[C@H]1OCC[C@@H]1SC1=C(C(=O)OCOC(=O)C(C)C)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000058563626 KD Annotated Anodyne CO[C@@H]1[C@H](N)C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@@H]1C ZINC000058568332 KD Annotated Anodyne CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C=C(O/C(=N/C4CCCCC4)NC4CCCCC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000058569145 KD Annotated Anodyne C=C[C@@H]1C[C@]1(NC(=O)[C@H](c1ccccc1)n1c(C)c(Cl)nc(NCC(N)=O)c1=O)/C(O)=N/S(=O)(=O)C1CC1 ZINC000058575494 KD Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@H](c1ccccc1)n1c(C)c(Cl)nc(NCC(=O)N(C)C)c1=O)/C(O)=N/S(=O)(=O)C1CC1 ZINC000058583462 KD Annotated Mild O=C(O)Cn1c2c(c3c1=C(c1ccc(O)c(O)c1)C(=O)c1cc(O)c(OS(=O)(=O)O)cc1-3)-c1cc(O)c(O)cc1C(=O)C=2c1ccc(O)c(O)c1 ZINC000058583528 KD Annotated Clean C=C[C@@H]1C[C@]1(NC(=O)[C@H](c1ccccc1)n1c(C)c(Cl)nc(NCC(=O)N2CCOCC2)c1=O)/C(O)=N/S(=O)(=O)C1CC1 ZINC000058591089 KD Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@H](c1ccccc1)n1c(C)c(Cl)nc(N)c1=O)/C(O)=N/S(=O)(=O)C1CC1 ZINC000058591814 KD Annotated Mild COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@H]4SC[C@H](N)C(=O)OC[C@@H](c5c(O)c(OC)c(C)c(OC(C)=O)c54)N3[C@@H](O)[C@H](C2)N1C ZINC000058592421 KD Annotated Clean CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(N3CCOCC3=O)cc2F)C1 ZINC000058592475 KD 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](N2CCOCC2)[C@H](O)[C@@H](C)O1 ZINC000058596154 KD Annotated Anodyne CC(=O)O[C@@H]1O[C@@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@H]1O ZINC000058598789 KD Annotated Anodyne in-vitro biogenic CNCC[C@H](Oc1cccc2c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)ccc12)c1cccs1 ZINC000058615861 KD Annotated Anodyne CCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1C[C@@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O)[C@@H](C)O ZINC000058626810 KD Annotated Mild in-vitro CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C=C(CC2CCCCC2)Cn2c(=O)n(CCNC(=O)c3ccc4[nH]cnc4c3)c(=O)n21 ZINC000058632252 KD Annotated Anodyne N[C@H]1[C@H](O[C@H]2C[C@@H]3C(=O)c4cc5ccccc5cc4[C@@H]3[C@@]23C(=O)CCc2ccccc23)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000058632445 KD Annotated Anodyne Cc1cc(NS(=O)(=O)c2ccc(NCNC(=O)C3=C(O)[C@H](N(C)C)[C@@H]4C[C@@H]5C(=C(O)[C@@]4(O)C3=O)C(=O)c3c(O)cccc3[C@]5(C)O)cc2)no1 ZINC000058638827 KD Annotated Anodyne CC(C)=CCN([C@H]1CNC[C@@H]1N(CC=C(C)C)S(=O)(=O)c1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(C(N)=O)cc1 ZINC000058639096 KD Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(/N=C4\C=CC(=O)C(I)=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 ZINC000058643973 KD Annotated Mild COCCN(CO)[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c2c(O)c2c(O)c4c(OC)cccc4c(O)c2c3O)O[C@@H](C)[C@H]1O ZINC000058649889 KD Annotated Bother N[C@@H](COC(=O)[C@@H](NC(=O)Cc1cccs1)[C@@H]1NC(C(=O)O)=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS1)C(=O)O ZINC000058655418 KD Annotated Bother in-vitro COc1cccc2c1C(=O)c1c(cc3c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C[C@](O)(C(C)=O)C3)C2=O ZINC000058661120 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](N)[C@H]1Br ZINC000058661191 KD Annotated Reactive CCCCCCCCCCCC(=O)OCCOC[C@@H](OCCO)[C@H]1OC[C@H](OCCO)[C@H]1OCCO ZINC000058662235 KD Annotated Mild in-vitro O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(N=C2NCC(F)CN2)c1)c1cc(Cl)cc(I)c1O ZINC000058685757 KD Annotated Mild Cc1c2c(cc(O)c1-c1nc3c(C)cnc(Cl)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 ZINC000586917226 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(Br)c(C)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 ZINC000586917270 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(Br)c(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 ZINC000586917289 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cccc(Br)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 ZINC000586917306 KD Annotated Clean Cc1cc(F)c2[nH]c(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)nc2c1 ZINC000586917333 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc4c(c3[nH]1)CCCC4)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 ZINC000586917348 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)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 ZINC000586917350 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3c4cccnc4c4ncccc4c3[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 ZINC000586917366 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cccc(OC(F)(F)F)c3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586917369 KD Annotated Clean COc1cc2nc(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)[nH]c2cc1Cl ZINC000586917381 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n1)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 ZINC000586917400 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc4ncccc4c3[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 ZINC000586917406 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3c(Br)cnc(Cl)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 ZINC000586917415 KD Annotated Clean Cc1cc(Br)c2[nH]c(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)nc2c1 ZINC000586917419 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3c(Cl)c(Br)cnc3[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 ZINC000586917455 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(F)cc(Br)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 ZINC000586917461 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(Cl)c(Cl)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 ZINC000586917829 KD Annotated Clean Cc1ccc2c(ccc3nc(-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]c32)n1 ZINC000586917834 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(C(F)(F)F)ncc3[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 ZINC000586917841 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(Br)cc([N+](=O)[O-])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 ZINC000586917842 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(Br)cc3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586917890 KD Annotated Clean Cc1nc2[nH]c(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)nc2cc1Br ZINC000586917893 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(F)c(Br)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 ZINC000586917910 KD Annotated Clean Cc1cc2nc(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)[nH]c2cc1F ZINC000586917913 KD Annotated Clean CCc1ccc2nc(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)[nH]c2c1 ZINC000586917914 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(C(=O)c4ccccc4)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 ZINC000586917930 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(C#N)cc(Br)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 ZINC000586917985 KD Annotated Mild Cc1c2c(cc(O)c1-c1nc3cc(Br)cc(C(=O)O)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 ZINC000586918048 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(C#N)c(C(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 ZINC000586918056 KD Annotated Mild Cc1c2c(cc(O)c1-c1nc3cc4nc5ccccc5nc4cc3[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 ZINC000586918086 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(Br)cc(F)c3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586918102 KD Annotated Clean Cc1cc2nc(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)[nH]c2cc1C ZINC000586918117 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(Cl)c(Cl)nc3[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 ZINC000586918125 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(OC(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 ZINC000586918146 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(Br)cc(C)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 ZINC000586918147 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(Cl)nc(Cl)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 ZINC000586918152 KD Annotated Clean C=CCc1cccc2nc(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)[nH]c12 ZINC000586918153 KD Annotated Mild Cc1c2c(cc(O)c1-c1nc3[nH]c(Cl)nc(C(F)(F)F)c-3n1)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 ZINC000586918177 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(Br)c([N+](=O)[O-])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 ZINC000586918187 KD Annotated Clean Cc1cc(C)c2[nH]c(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)nc2c1 ZINC000586918210 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(Cl)cc(F)c3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586918213 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(C(F)(F)F)c(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 ZINC000586918218 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3c(C)ccc(C)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 ZINC000586918247 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(Cl)c(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 ZINC000586918391 KD Annotated Clean COC(=O)c1cc(Br)c2[nH]c(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)nc2c1 ZINC000586918393 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(Cl)c(F)c(F)c3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586918414 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(F)c(C)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 ZINC000586918426 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3c(F)c(F)c(F)c(F)c3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586918445 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cccc(C(C)(C)C)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 ZINC000586918473 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(C#N)cc(Cl)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 ZINC000586918490 KD Annotated Mild Cc1c2c(cc(O)c1-c1nc3ccc(I)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 ZINC000586918508 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cnc4ccccc4c3[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 ZINC000586918510 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(C(F)(F)C(F)(F)F)ncc3[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 ZINC000586918529 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3c(I)cnc(Cl)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 ZINC000586918537 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3c(Cl)cnc(Cl)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 ZINC000586918542 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cccc(I)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 ZINC000586918553 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)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 ZINC000586918562 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc([N+](=O)[O-])c(Cl)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 ZINC000586918569 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(Br)c(F)c(F)c3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586918586 KD Annotated Clean Cc1ccc2nc(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)[nH]c2c1C ZINC000586918599 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(Cl)cc(C)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 ZINC000586918602 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(-c4ccc(N)c(N)c4)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 ZINC000586918611 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(C(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 ZINC000586918635 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3c(C)c(Br)cnc3[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 ZINC000586918710 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(F)cc(C(F)(F)F)c3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586918812 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(F)c(F)c(F)c3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586918864 KD Annotated Clean Cc1cc2nc(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)[nH]c2cc1Br ZINC000586918879 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc4ccccc4cc3[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 ZINC000586918891 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(C(F)(F)F)cnc3[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 ZINC000586918895 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(OC(C)C)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 ZINC000586919015 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3c(Cl)c(Cl)cnc3[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 ZINC000586919030 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(Br)c(O)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 ZINC000586919103 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3c(Br)cnc(Br)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 ZINC000586919106 KD Annotated Clean CCOC(=O)c1cc(Br)c2[nH]c(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)nc2c1 ZINC000586919118 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cccc(C(F)(F)F)c3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586919123 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc4c(c3[nH]1)C(=O)c1ccccc1C4=O)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 ZINC000586919124 KD Annotated Clean Cc1cc2nc(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)[nH]c2cc1Cl ZINC000586919128 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(Cl)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 ZINC000586919142 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(C(C)(C)C)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 ZINC000586919149 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(Cl)cc(Cl)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 ZINC000586919192 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(Br)c(F)c3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586919193 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(C(C)(C)C)nc3[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 ZINC000586919209 KD Annotated Clean Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)CP(=O)(O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586919768 KD Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(-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]c3c2)cc1 ZINC000586919804 KD Annotated Clean COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)[nH]c2c1 ZINC000586920089 KD Annotated Clean CSc1ccc2nc(-c3c(O)cc4c(c3C)C(=O)c3c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c3C4=O)[nH]c2c1 ZINC000586921265 KD Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586922336 KD Annotated Clean CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)c2)o1 ZINC000586923512 KD Annotated Anodyne COc1cc(Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC ZINC000586924366 KD Annotated Unstable CS(=O)(=O)c1cc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc([N+](=O)[O-])c1Cl ZINC000586925359 KD Annotated Bother Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(O)nc(O)nc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586931736 KD Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4cc(S(N)(=O)=O)c[nH]4)nc3c2)c(=O)n(-c2ccccc2)n1C ZINC000586931739 KD Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CCS(=O)(=O)N(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586931863 KD Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(O)nc(N)nc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586932001 KD Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c[nH]c(=N)[nH]c-3n2)NC(=O)OC(C)(C)C)cc1 ZINC000586932748 KD Annotated Anodyne Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c(N)ncnc3[nH]2)NC(=O)OC(C)(C)C)cc1 ZINC000586933283 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(S(=O)(=O)O)cc4[nH]3)cccc12 ZINC000586934004 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(S(=O)(=O)O)cc4[nH]3)cccc12 ZINC000586934005 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(-n5cnnn5)cc4[nH]3)cccc12 ZINC000586934194 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(-n5cnnn5)cc4[nH]3)cccc12 ZINC000586934195 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)cccc12 ZINC000586934214 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)cccc12 ZINC000586934215 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(O)nc(S)nc4[nH]3)cccc12 ZINC000586934434 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(O)nc(S)nc4[nH]3)cccc12 ZINC000586934435 KD Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 ZINC000586934851 KD Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 ZINC000586934854 KD Annotated Anodyne CCOC(=O)c1cc(Br)c2[nH]c(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)nc2c1 ZINC000586934972 KD Annotated Mild NC(=O)CNS(=O)(=O)c1cccc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)c1 ZINC000586935109 KD Annotated Anodyne COC(=O)c1cc(Br)c2[nH]c(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)nc2c1 ZINC000586935730 KD Annotated Mild CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 ZINC000586935753 KD Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 ZINC000586935761 KD Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12 ZINC000586935822 KD Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12 ZINC000586935823 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)cccc12 ZINC000586936096 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)cccc12 ZINC000586936099 KD Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 ZINC000586936333 KD Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 ZINC000586936334 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)cccc12 ZINC000586936649 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)cccc12 ZINC000586936650 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)cccc12 ZINC000586937323 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)cccc12 ZINC000586937329 KD Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586937436 KD Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000586937439 KD Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586937569 KD Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586937572 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)cccc12 ZINC000586937882 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)cccc12 ZINC000586937888 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4nc(C#N)c(C#N)nc4[nH]3)cccc12 ZINC000586937923 KD Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4nc(C#N)c(C#N)nc4[nH]3)cccc12 ZINC000586937928 KD Annotated Mild CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(O)nc(O)nc4[nH]3)cccc12 ZINC000586938007 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(O)nc(O)nc4[nH]3)cccc12 ZINC000586938019 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cccc(S(N)(=O)=O)c4[nH]3)cccc12 ZINC000586938819 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cccc(S(N)(=O)=O)c4[nH]3)cccc12 ZINC000586938820 KD Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](C)NS(=O)(=O)c4cnn(C)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586938947 KD Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](C)NS(=O)(=O)c4cnn(C)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586938951 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4ccc(S(N)(=O)=O)cc4[nH]3)cccc12 ZINC000586939013 KD Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(S(N)(=O)=O)cc4[nH]3)cccc12 ZINC000586939018 KD Annotated Anodyne CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 ZINC000586939145 KD Annotated Anodyne CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 ZINC000586939146 KD Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(CNC(=O)CNS(=O)(=O)c4ccc(C#N)cc4)[nH]c3c2)cc1 ZINC000586939729 KD Annotated Mild CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C(C)C)cc1 ZINC000586939957 KD Annotated Anodyne CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C(C)C)cc1 ZINC000586939958 KD Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1 ZINC000586940142 KD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3c(I)cnc(Cl)c3[nH]2)cc1 ZINC000586940386 KD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3c(Br)cnc(Br)c3[nH]2)cc1 ZINC000586940405 KD Annotated Mild Cc1c(NS(=O)(=O)c2ccc3nc(CNC(=O)CNS(=O)(=O)c4ccc(C#N)cc4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000586940453 KD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 ZINC000586940468 KD Annotated Mild N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1 ZINC000586940502 KD Annotated Mild COc1ccccc1NS(=O)(=O)c1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1 ZINC000586940602 KD Annotated Mild CSc1ccc(S(=O)(=O)NCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1[N+](=O)[O-] ZINC000586940964 KD Annotated Bother O=S(=O)(NCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(Br)s1 ZINC000586941586 KD Annotated Anodyne CSc1ccc(S(=O)(=O)NCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1[N+](=O)[O-] ZINC000586942300 KD Annotated Bother O=C(c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586942357 KD Annotated Anodyne NS(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c1 ZINC000586944382 KD Annotated Anodyne O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 ZINC000586944474 KD Annotated Anodyne NS(=O)(=O)c1cccc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c12 ZINC000586944743 KD Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586945202 KD Annotated Anodyne Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586945203 KD Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c(O)nc(N)nc4[nH]3)c2)cc1 ZINC000586953546 KD Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c(O)nc(N)nc4[nH]3)c2)cc1 ZINC000586953547 KD Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)CC2)CC1 ZINC000586955056 KD Annotated Anodyne CCCCNS(=O)(=O)c1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2c1 ZINC000586955769 KD Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(I)cnc4[nH]3)CC2)CC1 ZINC000586955906 KD Annotated Anodyne CC1=C(c2ccc3nc(C4CCN(C(=O)NC5CCN(S(C)(=O)=O)CC5)CC4)[nH]c3c2)NNC(=O)C1 ZINC000586956075 KD Annotated Anodyne CN1CCN(c2ccc3nc(C4CCN(C(=O)NC5CCN(S(C)(=O)=O)CC5)CC4)[nH]c3c2)CC1 ZINC000586956126 KD Annotated Anodyne CNS(=O)(=O)N1CCC(c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)CC1 ZINC000586956170 KD Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c12 ZINC000586956178 KD Annotated Anodyne CCN(CC)S(=O)(=O)c1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2c1 ZINC000586956182 KD Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2c1 ZINC000586956196 KD Annotated Anodyne Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 ZINC000586957954 KD Annotated Mild Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 ZINC000586958283 KD Annotated Mild CN(C)S(=O)(=O)c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1 ZINC000586959353 KD Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12 ZINC000586960040 KD Annotated Anodyne O=C(c1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586961262 KD Annotated Anodyne CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000586965716 KD Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1c1cnc2ccc(O)c3c2c1-c1ccccc1C3=O ZINC000586994224 KD Annotated Mild COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1c1nc3ccc(O)c4c3c(c1[C@@H]2C)-c1ccccc1C4=O ZINC000586994461 KD Annotated Anodyne O=C(CCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)Nc1nnc(-c2ccncc2)s1 ZINC000587026464 KD Annotated Anodyne COc1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2n1 ZINC000587044910 KD Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 ZINC000587044938 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cccnc2[nH]1 ZINC000587044952 KD Annotated Anodyne N=C(N)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587045008 KD Annotated Anodyne COC(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2n1 ZINC000587045069 KD Annotated Anodyne COC(=O)c1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cn1 ZINC000587045074 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587045077 KD Annotated Anodyne COC(=O)c1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2n1 ZINC000587045083 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc3cn[nH]c3cc2[nH]1 ZINC000587045090 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(CCO)cc2[nH]1 ZINC000587045093 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(F)cnc2[nH]1 ZINC000587045094 KD Annotated Anodyne Nc1ccnc2[nH]c(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc12 ZINC000587045101 KD Annotated Anodyne COC(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1OC ZINC000587045109 KD Annotated Anodyne CN(C)C(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587045133 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc([N+](=O)[O-])cnc2[nH]1 ZINC000587045176 KD Annotated Bother Cc1cncc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587045211 KD Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587045223 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc3c(cc2[nH]1)NC(=O)CC3 ZINC000587045393 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cnc(Cl)[nH]c-2n1 ZINC000587045396 KD Annotated Anodyne N#Cc1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587045404 KD Annotated Mild O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cnc(C(F)(F)F)[nH]c-2n1 ZINC000587045408 KD Annotated Anodyne N#Cc1nc(Cl)cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587045411 KD Annotated Mild Cc1nccc2[nH]c(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc12 ZINC000587045412 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc3c(cc2[nH]1)OCC(=O)N3 ZINC000587045414 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(CO)cc2[nH]1 ZINC000587045415 KD Annotated Anodyne Nc1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1N ZINC000587045418 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc3nc(O)[nH]c3cc2[nH]1 ZINC000587045431 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(O)cc2[nH]1 ZINC000587045439 KD Annotated Anodyne COC(=O)c1cc2[nH]c(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2cc1OC ZINC000587045442 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(-n3cnnn3)cc2[nH]1 ZINC000587045446 KD Annotated Anodyne Cc1ccnc2[nH]c(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc12 ZINC000587045449 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cccc([N+](=O)[O-])c2[nH]1 ZINC000587045455 KD Annotated Bother O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2c(Cl)ncnc2[nH]1 ZINC000587045460 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2nc(Br)c[nH]c-2n1 ZINC000587045465 KD Annotated Anodyne COC(=O)c1cc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cn1 ZINC000587045546 KD Annotated Anodyne NC(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587045565 KD Annotated Anodyne CC1=C(c2ccc3nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c3c2)NNC(=O)C1 ZINC000587045716 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc3c(cc2[nH]1)OCCO3 ZINC000587045733 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(S(=O)(=O)O)cc2[nH]1 ZINC000587045742 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cccc(O)c2[nH]1 ZINC000587045753 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2c(S)nc(S)nc2[nH]1 ZINC000587045755 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccnc(O)c2[nH]1 ZINC000587045757 KD Annotated Anodyne COc1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cn1 ZINC000587045758 KD Annotated Anodyne COC(=O)c1ccnc2[nH]c([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc12 ZINC000587045760 KD Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587045766 KD Annotated Anodyne CN1CCN(c2ccc3nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[nH]c3c2)CC1 ZINC000587045775 KD Annotated Anodyne NNC(=O)c1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587045776 KD Annotated Reactive O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc3c(cc2[nH]1)OCO3 ZINC000587045781 KD Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 ZINC000587045787 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2nc(Cl)c[nH]c-2n1 ZINC000587045795 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(F)cc(C(=O)O)c2[nH]1 ZINC000587045797 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(C(=O)O)cc2[nH]1 ZINC000587045799 KD Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587045806 KD Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2c(S)nc(S)nc2[nH]1 ZINC000587045808 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(CN3CCOCC3)cc2[nH]1 ZINC000587045815 KD Annotated Anodyne CN(C)S(=O)(=O)c1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587045830 KD Annotated Anodyne Cc1cnc2[nH]c(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc2c1 ZINC000587045832 KD Annotated Anodyne COc1cncc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587045833 KD Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cccc(S(N)(=O)=O)c2[nH]1 ZINC000587046008 KD Annotated Anodyne N#Cc1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cc1C#N ZINC000587046016 KD Annotated Mild O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cncc([N+](=O)[O-])c2[nH]1 ZINC000587046031 KD Annotated Bother N#Cc1cccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587046054 KD Annotated Mild O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cccc(C(=O)O)c2[nH]1 ZINC000587046055 KD Annotated Anodyne COC(=O)c1ccnc2[nH]c(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc12 ZINC000587046058 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc(C(=O)O)c(F)cc2[nH]1 ZINC000587046062 KD Annotated Anodyne COC(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587046063 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 ZINC000587046067 KD Annotated Bother N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 ZINC000587046082 KD Annotated Anodyne CN(C)S(=O)(=O)c1cccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587046087 KD Annotated Anodyne Cc1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2n1 ZINC000587046091 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cnccc2[nH]1 ZINC000587046096 KD Annotated Anodyne CS(=O)(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587046098 KD Annotated Anodyne CS(=O)(=O)c1ccc2nc([C@@H](N)CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587046103 KD Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc([N+](=O)[O-])cc2[nH]1 ZINC000587046105 KD Annotated Bother CN(C)S(=O)(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587046112 KD Annotated Anodyne NC(=O)c1cccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587046122 KD Annotated Anodyne COc1nccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587046128 KD Annotated Anodyne N[C@@H](N=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587046140 KD Annotated Anodyne N[C@H](N=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587046147 KD Annotated Anodyne N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccc(-n3cnnn3)cc2[nH]1 ZINC000587046159 KD Annotated Anodyne COC(=O)c1cccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587046207 KD Annotated Anodyne CCS(=O)(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587046211 KD Annotated Anodyne CC(=O)[C@@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 ZINC000587096801 KD Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 ZINC000587096818 KD Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)[C@@]1(O)C(C)=O ZINC000587098005 KD Annotated Anodyne CC(=O)[C@@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)[C@@]1(O)C(C)=O ZINC000587098196 KD Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@@H](O)c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587098259 KD Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587098268 KD Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1c1cnc2c(C)ccc3c2c1-c1ccccc1C3=O ZINC000587103031 KD Annotated Mild CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(-n3cnnn3)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 ZINC000587124551 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(O)ncnc2[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 ZINC000587124623 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)N(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 ZINC000587124642 KD 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](Cc1nc2nc(C#N)c(C#N)nc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587124690 KD 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(S(=O)(=O)O)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587124729 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587125302 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)O)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587125445 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(S(N)(=O)=O)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587125971 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cccc(S(=O)(=O)N(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 ZINC000587126023 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587126473 KD Annotated Anodyne COC(=O)c1ccnc2[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)nc12 ZINC000587126479 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2nc(C#N)c(C#N)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 ZINC000587126531 KD Annotated Mild CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)N3CCOCC3)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 ZINC000587126540 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587126734 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(N)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 ZINC000587126864 KD 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(-n3cnnn3)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587126873 KD 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(=O)N3CCN(CCO)CC3)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587126900 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccc(C(=O)N3CCN(CCO)CC3)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 ZINC000587126985 KD Annotated Anodyne COC(=O)c1ccc2nc(C[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2n1 ZINC000587127055 KD Annotated Anodyne COC(=O)c1cc2nc(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]c2cn1 ZINC000587127119 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587127274 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(O)nc(S)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 ZINC000587127441 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cnncc2[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 ZINC000587127474 KD Annotated Anodyne COC(=O)c1ccc2nc(CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[nH]c2n1 ZINC000587127475 KD Annotated Anodyne Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587127702 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cnnc(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 ZINC000587128039 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cc(N)c(N)cc2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587128668 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2cccc(C(N)=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 ZINC000587128693 KD Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2ccnc(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 ZINC000587129178 KD Annotated Anodyne NS(=O)(=O)c1cccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c12 ZINC000587139289 KD Annotated Anodyne NS(=O)(=O)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1 ZINC000587139414 KD Annotated Anodyne O=C(c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587140284 KD Annotated Anodyne Nc1nc(O)c2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c2n1 ZINC000587178968 KD Annotated Anodyne N=c1[nH]cc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)nc-2[nH]1 ZINC000587179698 KD Annotated Anodyne N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2c(O)nc(O)nc2[nH]1 ZINC000587181427 KD Annotated Anodyne Cn1nc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(I)c1C(=O)O ZINC000587181518 KD Annotated Anodyne Cn1nc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(I)c1C(=O)O ZINC000587181547 KD Annotated Anodyne O=S(=O)(c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1)N1CCOCC1 ZINC000587182775 KD Annotated Anodyne O=C(O)c1nn(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1I ZINC000587184581 KD Annotated Anodyne NC(=O)c1cccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c12 ZINC000587195476 KD Annotated Clean NC(=O)c1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1 ZINC000587195492 KD Annotated Clean O=C(O)CN(Cc1nc2ccc(-n3cnnn3)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587195706 KD Annotated Clean N#Cc1nc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2nc1C#N ZINC000587195958 KD Annotated Mild NS(=O)(=O)c1cccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c12 ZINC000587195979 KD Annotated Clean N=c1[nH]c2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)nc-2c(Cl)[nH]1 ZINC000587196285 KD Annotated Clean NNC(=O)c1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1 ZINC000587196319 KD Annotated Reactive O=C(O)CN(Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196333 KD Annotated Clean NS(=O)(=O)c1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1 ZINC000587196378 KD Annotated Clean O=C(O)CN(Cc1nc2c(O)nc(S)nc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196621 KD Annotated Clean O=C(O)CN(Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000587196811 KD Annotated Clean CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(O)nc(O)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202533 KD Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(O)nc(O)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202539 KD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(O)nc(O)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202540 KD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(O)nc(O)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587202541 KD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(N)ncnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203623 KD Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(N)ncnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203624 KD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(N)ncnc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203625 KD Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(N)ncnc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587203626 KD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c[nH]c(=N)[nH]c-2n1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587204999 KD Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c[nH]c(=N)[nH]c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205000 KD Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c[nH]c(=N)[nH]c-2n1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205001 KD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c[nH]c(=N)[nH]c-2n1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587205002 KD Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(O)nc(N)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206215 KD Annotated Anodyne CC[C@H](C)[C@@H](NC(=O)CCc1nc2c(O)nc(N)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206221 KD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(O)nc(N)nc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206222 KD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CCc1nc2c(O)nc(N)nc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000587206223 KD Annotated Anodyne OC[C@H]1O[C@@H](c2c(O)cc(O)c(-c3nc4cccc5c4c(c3Cc3ccc(O)c(O)c3)CC5)c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587216598 KD Annotated Clean N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)C(=O)O ZINC000587217503 KD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)C(=O)O ZINC000587217508 KD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)C(=O)O ZINC000587217511 KD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)C(=O)O ZINC000587217514 KD Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c3c2)cc1 ZINC000587217636 KD Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c3c2)cc1 ZINC000587217637 KD Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c3c2)cc1 ZINC000587217638 KD Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c3c2)cc1 ZINC000587217639 KD Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587219004 KD Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587219007 KD Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587219008 KD Annotated Anodyne CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000587219010 KD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)C(=O)O ZINC000587219262 KD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)C(=O)O ZINC000587219265 KD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)C(=O)O ZINC000587219267 KD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)C(=O)O ZINC000587219269 KD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)C(=O)O ZINC000587219746 KD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)C(=O)O ZINC000587219760 KD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)C(=O)O ZINC000587219762 KD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)C(=O)O ZINC000587219763 KD Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc1-2 ZINC000587219846 KD Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc1-2 ZINC000587219848 KD Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc1-2 ZINC000587219849 KD Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc1-2 ZINC000587219850 KD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000587220980 KD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000587220984 KD Annotated Anodyne N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000587220988 KD Annotated Anodyne N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 ZINC000587220989 KD Annotated Anodyne COC(=O)c1cc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2c(F)c1Nc1ccccc1 ZINC000587223510 KD Annotated Anodyne COC(=O)c1cc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2c(F)c1Nc1ccccc1 ZINC000587223511 KD Annotated Anodyne COC(=O)c1cc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2c(F)c1Nc1ccccc1 ZINC000587223515 KD Annotated Anodyne COC(=O)c1cc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2c(F)c1Nc1ccccc1 ZINC000587223518 KD Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)[nH]c3c2)cc1 ZINC000587224670 KD Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(C)=O)NC(C)=O)[nH]c3c2)cc1 ZINC000587224673 KD Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)[nH]c3c2)cc1 ZINC000587224675 KD Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCCNC(C)=O)NC(C)=O)[nH]c3c2)cc1 ZINC000587224676 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccnc(O)c2[nH]1 ZINC000587230160 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(O)ncnc2[nH]1 ZINC000587230203 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587230205 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(N)ncc2[nH]1 ZINC000587230652 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cccc(C(N)=O)c2[nH]1 ZINC000587230696 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ncc[nH]c-2n1 ZINC000587230726 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccnc(N)c2[nH]1 ZINC000587230796 KD Annotated Anodyne COC(=O)c1ccnc2[nH]c(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)nc12 ZINC000587230828 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2nc(C#N)c(C#N)nc2[nH]1 ZINC000587231187 KD Annotated Mild COC(=O)c1cc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2cn1 ZINC000587231205 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(N)ncnc2[nH]1 ZINC000587231208 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2[nH]c(=N)[nH]c(Cl)c-2n1 ZINC000587231282 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587231287 KD Annotated Anodyne COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 ZINC000587231297 KD Annotated Anodyne COC(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)[nH]c2n1 ZINC000587231313 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(O)nc(S)nc2[nH]1 ZINC000587231466 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(N)c(N)cc2[nH]1 ZINC000587231525 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cncnc2[nH]1 ZINC000587231721 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cnnc(O)c2[nH]1 ZINC000587231866 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2ccc(C(=O)NN)cc2[nH]1 ZINC000587231916 KD Annotated Reactive CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(N)ccnc2[nH]1 ZINC000587231918 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cnncc2[nH]1 ZINC000587231919 KD Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cccc(S(N)(=O)=O)c2[nH]1 ZINC000587232475 KD Annotated Anodyne CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2cc3nc(CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]4[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)C(N)=O)[nH]c3cc21 ZINC000587232768 KD Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2cc3nc(CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)C(N)=O)[nH]c3cc21 ZINC000587232770 KD Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2c1ccc1nc(CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]3NC(C)=O)C(N)=O)[nH]c21 ZINC000587233190 KD Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2c1ccc1nc(CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)C(N)=O)[nH]c21 ZINC000587233194 KD Annotated Clean CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587234898 KD Annotated Reactive CCCCCCCCOc1cc2nc([C@]3(O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[nH]c2cc1Br ZINC000587235419 KD Annotated Mild Cc1c(NS(=O)(=O)c2ccc3nc(CCOCCOCCN)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587245614 KD Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](N)CCCNC(N)=O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587258659 KD Annotated Anodyne NC(=O)c1cc(N2CCC(c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)CC2)ccc1[N+](=O)[O-] ZINC000587263284 KD Annotated Bother NC(=O)c1cc(N2CCC(c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)CC2)ccc1[N+](=O)[O-] ZINC000587263596 KD Annotated Bother N#Cc1nc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2nc1C#N ZINC000587265498 KD Annotated Mild O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3c(O)ncnc3[nH]2)c([N+](=O)[O-])c1 ZINC000587265608 KD Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cnncc3[nH]2)c([N+](=O)[O-])c1 ZINC000587265854 KD Annotated Bother Nc1nccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587265881 KD Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cnnc(O)c3[nH]2)c([N+](=O)[O-])c1 ZINC000587266048 KD Annotated Bother Nc1ncnc2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc12 ZINC000587266208 KD Annotated Bother NNC(=O)c1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587266348 KD Annotated Reactive C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587266357 KD Annotated Bother C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587266359 KD Annotated Bother C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587266361 KD Annotated Bother C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587266364 KD Annotated Bother Nc1cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cn1 ZINC000587266608 KD Annotated Bother N=c1[nH]c2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc-2c(Cl)[nH]1 ZINC000587266645 KD Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3c(O)nc(O)nc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266788 KD Annotated Bother Nc1nc(O)c2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2n1 ZINC000587266858 KD Annotated Bother NS(=O)(=O)c1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000587266878 KD Annotated Bother O=C(c1ccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1)N1CCN(CCO)CC1 ZINC000587266948 KD Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3c(O)nc(S)nc3[nH]2)c([N+](=O)[O-])c1 ZINC000587266983 KD Annotated Bother C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587267079 KD Annotated Bother C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587267080 KD Annotated Bother C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587267082 KD Annotated Bother C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 ZINC000587267083 KD Annotated Bother NS(=O)(=O)c1cccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 ZINC000587267156 KD Annotated Bother N=c1[nH]cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc-2[nH]1 ZINC000587267251 KD Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ncc[nH]c-3n2)c([N+](=O)[O-])c1 ZINC000587267394 KD Annotated Bother O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cncnc3[nH]2)c([N+](=O)[O-])c1 ZINC000587267444 KD 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(F)c(F)c(F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271095 KD 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(F)c(F)c(F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271096 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(OC(F)(F)F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271099 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(OC(F)(F)F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271100 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(C)c(Br)cnc2[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 ZINC000587271102 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(C)c(Br)cnc2[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 ZINC000587271103 KD 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](Cc1nc2c(I)cnc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271120 KD 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](Cc1nc2c(I)cnc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271121 KD 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(F)c(F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271127 KD 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(F)c(F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271128 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(F)c(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271140 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(F)c(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271141 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(F)c(C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271155 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(F)c(C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271156 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(C(F)(F)F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271172 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(C(F)(F)F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271173 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271205 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271206 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(Cl)cnc(Cl)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271211 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(Cl)cnc(Cl)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271212 KD 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(Cl)cc(F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271221 KD 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(Cl)cc(F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271224 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)c(C)nc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271244 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)c(C)nc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271246 KD 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([N+](=O)[O-])c(C)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271252 KD 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([N+](=O)[O-])c(C)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271254 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(Cl)c(C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271259 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(Cl)c(C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271262 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)cc(C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271291 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)cc(C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271294 KD 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(F)(F)F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271306 KD 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(F)(F)F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271309 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)c(F)c(F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271344 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)c(F)c(F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271357 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271394 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271405 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271406 KD Annotated Mild CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271412 KD Annotated Mild 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](Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271414 KD 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](Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271417 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(C(F)(F)F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271444 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(C(F)(F)F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271446 KD 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](Cc1nc2ccc3nc(C)ccc3c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271455 KD 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](Cc1nc2ccc3nc(C)ccc3c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271458 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C)c(F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271604 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C)c(F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271605 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Br)ncc2[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 ZINC000587271609 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Br)ncc2[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 ZINC000587271610 KD 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](Cc1nc2c(F)cnc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271617 KD 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](Cc1nc2c(F)cnc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271618 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271634 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271636 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C#N)cc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271640 KD Annotated Mild CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C#N)cc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271642 KD Annotated Mild 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](Cc1nc2c(Cl)c(Br)cnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271680 KD 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](Cc1nc2c(Cl)c(Br)cnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271682 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Cl)c(F)c(F)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271690 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Cl)c(F)c(F)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271695 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc3c(cc2[nH]1)OCCCO3)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271705 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc3c(cc2[nH]1)OCCCO3)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271707 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=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 ZINC000587271759 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=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 ZINC000587271771 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc([N+](=O)[O-])c(C)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 ZINC000587271838 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc([N+](=O)[O-])c(C)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 ZINC000587271840 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C)c(Cl)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271905 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C)c(Cl)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271907 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(=O)OC)cc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271946 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(=O)OC)cc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271949 KD 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](Cc1nc2c(C)cnc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271957 KD 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](Cc1nc2c(C)cnc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271968 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)cnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271987 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)cnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271991 KD 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(F)cc(F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272046 KD 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(F)cc(F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272047 KD 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](Cc1nc2cc3c(cc2[nH]1)OCCCO3)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272052 KD 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](Cc1nc2cc3c(cc2[nH]1)OCCCO3)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272053 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C#N)cc(Br)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272054 KD Annotated Mild CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C#N)cc(Br)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272055 KD Annotated Mild CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[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 ZINC000587272064 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[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 ZINC000587272065 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(Br)c(F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272066 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(Br)c(F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272067 KD 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(Cl)c(F)c(F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272070 KD 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(Cl)c(F)c(F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272071 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(I)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272075 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(I)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272076 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(Br)c(C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272081 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(Br)c(C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272082 KD 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](Cc1nc2c(F)cnc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272089 KD 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](Cc1nc2c(F)cnc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272090 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)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 ZINC000587272290 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)cc(F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272294 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)cc(F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272295 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cccc(OC(F)(F)F)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272323 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cccc(OC(F)(F)F)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272324 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Br)cc(F)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272342 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Br)cc(F)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272343 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)ncc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272405 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)ncc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272407 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272409 KD Annotated Mild CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272410 KD Annotated Mild CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)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 ZINC000587272491 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)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 ZINC000587272503 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)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 ZINC000587272504 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C#N)cc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272663 KD Annotated Mild CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C#N)cc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272674 KD Annotated Mild CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(Cl)c(Cl)cnc2[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 ZINC000587272685 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(Cl)c(Cl)cnc2[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 ZINC000587272693 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(F)cnc(Cl)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272723 KD 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](Cc1nc2ccc3c(c2[nH]1)CCCC3)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272724 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(F)cnc(Cl)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272727 KD 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](Cc1nc2ccc3c(c2[nH]1)CCCC3)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272728 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(I)cnc(Cl)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272738 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(I)cnc(Cl)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272739 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Br)cc([N+](=O)[O-])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 ZINC000587272754 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Br)cc([N+](=O)[O-])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 ZINC000587272756 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(OC(C)C)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272757 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(OC(C)C)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272760 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(C)cnc(Cl)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272762 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(C)cnc(Cl)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272764 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(SC)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 ZINC000587272765 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(SC)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 ZINC000587272769 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)cnc2[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 ZINC000587272793 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)cnc2[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 ZINC000587272795 KD 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](Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272796 KD 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](Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272798 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(=O)OC)cc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272800 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(=O)OC)cc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272802 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272804 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272807 KD 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](Cc1nc2c(Cl)cnc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272811 KD 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](Cc1nc2c(Cl)cnc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272816 KD Annotated Bother Cc1c(Br)cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1C ZINC000587272820 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Br)cc(C(=O)O)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 ZINC000587272829 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Br)cc(C(=O)O)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 ZINC000587272832 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272878 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272882 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C)cc(C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272884 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C)cc(C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272887 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272889 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272894 KD Annotated Bother Cc1cc(Br)c2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc2c1 ZINC000587273102 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Br)cc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273134 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(Cl)c(Br)cnc2[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 ZINC000587273144 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(Cl)c(Br)cnc2[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 ZINC000587273145 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Br)c(F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273147 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Br)c(F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273150 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273174 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273178 KD 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(Cl)nc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273192 KD 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(Cl)nc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273194 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Cl)cc(F)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273237 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Cl)cc(F)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273240 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273243 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273248 KD 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(Cl)c(Cl)nc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273265 KD 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(Cl)c(Cl)nc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273269 KD Annotated Bother CCOC(=O)c1cc(Br)c2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc2c1 ZINC000587273287 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273300 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273303 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273304 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273309 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(OC(C)C)c(Br)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273322 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(F)cnc(Br)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273335 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(F)cnc(Br)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273336 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273415 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273423 KD 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](Cc1nc2c(C)c(Br)cnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273435 KD 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](Cc1nc2c(C)c(Br)cnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273436 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(OC)c(F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273441 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(OC)c(F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273448 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)c(F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273449 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(Br)c(F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273451 KD Annotated Bother C=CCc1cccc2nc(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]c12 ZINC000587273454 KD Annotated Mild Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(F)c(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273484 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Br)cc(F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273504 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc4nc5ccccc5nc4cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273576 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273603 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273649 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Br)c(F)c(F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273653 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273671 KD Annotated Bother C=CCc1cccc2nc(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]c12 ZINC000587273759 KD Annotated Mild CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(F)cc(Br)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273772 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(F)cc(Br)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273773 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C)c(F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273783 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C)c(F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273784 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(Br)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273787 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(Br)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273788 KD 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](Cc1nc2cncc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273795 KD 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](Cc1nc2cncc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273796 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C#N)cc(Cl)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273800 KD Annotated Mild CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C#N)cc(Cl)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273802 KD Annotated Mild CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(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 ZINC000587273809 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(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 ZINC000587273811 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273816 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273817 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273858 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273861 KD 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(F)cc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273863 KD 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(F)cc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273865 KD 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(Cl)cc(C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273872 KD 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(Cl)cc(C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273875 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(Br)cnc(Cl)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273877 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(Br)cnc(Cl)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273878 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273889 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273891 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(C)c(C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273906 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(C)c(C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273908 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)cnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273929 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)cnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273930 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Br)c(F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274131 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)cc(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274162 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Br)c(Br)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274170 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274172 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274190 KD Annotated Bother Cc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1Br ZINC000587274191 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274213 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(OC(F)(F)F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274235 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(OCc4ccccc4)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274276 KD Annotated Bother COC(=O)c1ccc(Oc2ccc3nc([C@H]4O[C@@H](OCCn5c([N+](=O)[O-])cnc5C)[C@H](O)[C@@H](O)[C@@H]4O)[nH]c3c2)cc1 ZINC000587274297 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274301 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274345 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274366 KD Annotated Mild CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(OC)c(Cl)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274416 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(OC)c(Cl)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274418 KD 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](Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274428 KD 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](Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274431 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(OC)c(F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274474 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(OC)c(F)cc2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274475 KD 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](Cc1nc2c(Cl)c(Cl)cnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274476 KD 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](Cc1nc2c(Cl)c(Cl)cnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274477 KD 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(-n3cccn3)c(F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274541 KD 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(-n3cccn3)c(F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274542 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Br)c(F)c(F)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274546 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Br)c(F)c(F)c2[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274548 KD Annotated Bother CCCOc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1Br ZINC000587274551 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C)cc(F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274567 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C)cc(F)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274569 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(Br)ccc(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274572 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(OC(F)(F)F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274597 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2ccc(OC(F)(F)F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274601 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)ncc2[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 ZINC000587274619 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)ncc2[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 ZINC000587274623 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C)cc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274624 KD Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cc(C)cc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274625 KD Annotated Bother Cc1cc(Br)cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12 ZINC000587274675 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(SC(F)(F)F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274730 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(Br)cnc(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274800 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274842 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274885 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(Br)c(F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274886 KD Annotated Bother Cc1c(Br)ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12 ZINC000587274960 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274986 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(OCc4ccccc4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275013 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(OCC(C)C)c(Br)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275027 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275031 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275046 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275052 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275060 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275068 KD Annotated Clean Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275082 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(OC(F)(F)F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275098 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275114 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275127 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(Oc4ccccc4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275155 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275170 KD Annotated Bother COC(=O)c1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c(F)c1Nc1ccccc1 ZINC000587275175 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275194 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(F)cc(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275200 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c4cccnc4c4ncccc4c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275204 KD Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275212 KD Annotated Bother 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-c1nc[nH]n1 ZINC000587282883 KD 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-c1nc[nH]n1 ZINC000587282952 KD Annotated Reactive C[C@@]1(c2cc3c(cc2Br)NC(=O)CO3)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 ZINC000587283540 KD Annotated Anodyne C[C@]1(c2cc3c(cc2Br)NC(=O)CO3)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 ZINC000587283544 KD Annotated Anodyne CC1=C(CCCl)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 ZINC000587285253 KD Annotated Reactive CC1=C(CCCl)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 ZINC000587285254 KD Annotated Reactive CC1=C(CCCl)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 ZINC000587285255 KD Annotated Reactive CC1=C(CCCl)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 ZINC000587285256 KD Annotated Reactive O=C1CCc2cc([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)ccc2N1 ZINC000587285901 KD Annotated Reactive O=C1CCc2cc([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)ccc2N1 ZINC000587285905 KD Annotated Reactive CN1C(=O)CCc2cc([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)ccc21 ZINC000587285959 KD Annotated Reactive CN1C(=O)CCc2cc([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)ccc21 ZINC000587285962 KD Annotated Reactive O=CN1CCc2cc([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)ccc21 ZINC000587286192 KD Annotated Reactive O=CN1CCc2cc([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)ccc21 ZINC000587286199 KD Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2([C@@H](Br)[C@H]4[C@@H]5C[C@H]6[C@@H](C(=O)[C@H](Br)[C@@H]46)[C@H]52)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587286375 KD Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2([C@@H](Br)[C@H]4[C@@H]5C[C@H]6[C@H](C(=O)[C@H](Br)[C@H]64)[C@H]52)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587286382 KD Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2([C@@H](Br)[C@H]4[C@@H]5C[C@H]6[C@H](C(=O)[C@H](Br)[C@H]64)[C@@H]52)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587286384 KD Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2([C@@H](Br)[C@H]4[C@@H]5C[C@H]6[C@@H](C(=O)[C@H](Br)[C@@H]46)[C@@H]52)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587286386 KD Annotated Reactive CCn1cc(Br)c([C@]2(/C=C/N(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)n1 ZINC000587286431 KD Annotated Anodyne CCn1cc(Br)c([C@@]2(/C=C\N(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)n1 ZINC000587286432 KD Annotated Anodyne CCn1cc(Br)c([C@]2(/C=C\N(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)n1 ZINC000587286434 KD Annotated Anodyne CCn1cc(Br)c([C@@]2(/C=C/N(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)n1 ZINC000587286436 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(F)c(-c4noc(CN5CCOCC5)n4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289042 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(F)c(-c4noc(CN5CCOCC5)n4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289044 KD Annotated Anodyne CCO[C@@H]1C[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@@]12CCCN(C(=O)C(F)(F)F)C2 ZINC000587289131 KD Annotated Anodyne CCO[C@@H]1C[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@]12CCCN(C(=O)C(F)(F)F)C2 ZINC000587289134 KD Annotated Anodyne CCO[C@@H]1C[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@]12CCCN(C(=O)C(F)(F)F)C2 ZINC000587289135 KD Annotated Anodyne C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289137 KD Annotated Mild CCO[C@@H]1C[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@@]12CCCN(C(=O)C(F)(F)F)C2 ZINC000587289138 KD Annotated Anodyne C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587289143 KD Annotated Mild C[C@@]1(Cc2c([N+](=O)[O-])ccc(O)c2F)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 ZINC000587289394 KD Annotated Bother C[C@]1(Cc2c([N+](=O)[O-])ccc(O)c2F)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 ZINC000587289395 KD Annotated Bother CS(=O)(=O)C[C@@]1(c2ccc(C(F)(F)F)nc2)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 ZINC000587289781 KD Annotated Anodyne CS(=O)(=O)C[C@]1(c2ccc(C(F)(F)F)nc2)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 ZINC000587289787 KD Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[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 ZINC000587290455 KD Annotated Anodyne CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[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 ZINC000587290458 KD Annotated Anodyne CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[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 ZINC000587290462 KD Annotated Anodyne CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[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 ZINC000587290465 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CS(=O)(=O)c4cc(C(F)(F)F)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291056 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CS(=O)(=O)c4cc(C(F)(F)F)ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291059 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cn2cncn2)(c2ccc(F)cc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291415 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cn2cncn2)(c2ccc(F)cc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291416 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCS(=O)(=O)c4ccc(F)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292129 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCS(=O)(=O)c4ccc(F)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292131 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCS(=O)(=O)c4cc(F)c(F)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292148 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCS(=O)(=O)c4cc(F)c(F)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292149 KD Annotated Anodyne NC1CCN(CC[C@]2(c3ccc(Cl)nc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1 ZINC000587292258 KD Annotated Anodyne NC1CCN(CC[C@@]2(c3ccc(Cl)nc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)CC1 ZINC000587292259 KD Annotated Anodyne Cn1cc([C@@]2(c3cc(F)ccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(C#N)c1=O ZINC000587292446 KD Annotated Mild Cn1cc([C@]2(c3cc(F)ccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(C#N)c1=O ZINC000587292450 KD Annotated Mild N#CC1=COc2ccc(F)cc2[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587292498 KD Annotated Reactive N#CC1=COc2ccc(F)cc2[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587292502 KD Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CN2C(=O)CCC2=O)(c2ccccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292505 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CN2C(=O)CCC2=O)(c2ccccc2F)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292510 KD Annotated Anodyne CN(C)/C=C/c1nc(O)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 ZINC000587292730 KD Annotated Anodyne CN(C)/C=C/c1nc(O)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 ZINC000587292740 KD Annotated Anodyne N#CC[C@]1(c2cccc3c2OCCO3)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 ZINC000587292841 KD Annotated Mild N#CC[C@@]1(c2cccc3c2OCCO3)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 ZINC000587292844 KD Annotated Mild CCOC(=O)C(C(=O)OCC)[C@]1(c2ccc(F)cc2[N+](=O)[O-])Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292923 KD Annotated Bother CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc(F)cc2[N+](=O)[O-])Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587292924 KD Annotated Bother Cn1c(CO)cnc1SC[C@@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293111 KD Annotated Anodyne Cn1c(CO)cnc1SC[C@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293114 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCNc4ccc(F)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293306 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCNc4ccc(F)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293307 KD Annotated Anodyne CN(C)CCNc1ccc(NCCN(C)C)c2c1C(=O)c1c(O)ccc(O)c1[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293438 KD Annotated Clean CN(C)CCNc1ccc(NCCN(C)C)c2c1C(=O)c1c(O)ccc(O)c1[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293444 KD Annotated Clean N#Cc1ccc2c(c1)OC=C[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 ZINC000587293459 KD Annotated Mild N#Cc1ccc2c(c1)OC=C[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 ZINC000587293462 KD Annotated Mild C=CCn1cc([C@]2(c3cc(F)ccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(C#N)c1=O ZINC000587293485 KD Annotated Mild C=CCn1cc([C@@]2(c3cc(F)ccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(C#N)c1=O ZINC000587293486 KD Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCOc4c([N+](=O)[O-])cc(F)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293557 KD Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCOc4c([N+](=O)[O-])cc(F)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293558 KD Annotated Bother 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)[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293597 KD 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)[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293601 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCS(=O)(=O)c4c(F)cccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293647 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCS(=O)(=O)c4c(F)cccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293651 KD Annotated Anodyne CN(C)/C=C(/C#N)[C@@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293905 KD Annotated Reactive CN(C)/C=C(\C#N)[C@@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293906 KD Annotated Reactive CN(C)/C=C(\C#N)[C@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293907 KD Annotated Reactive CN(C)/C=C(/C#N)[C@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293908 KD Annotated Reactive C/C(=C\[C@@]1(c2ccccn2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)N(C)C ZINC000587294193 KD Annotated Anodyne C/C(=C\[C@]1(c2ccccn2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)N(C)C ZINC000587294197 KD Annotated Anodyne C[C@@H](Oc1cccnc1)[C@@]1(/C=C/N(C)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 ZINC000587294452 KD Annotated Anodyne C[C@H](Oc1cccnc1)[C@@]1(/C=C/N(C)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 ZINC000587294456 KD Annotated Anodyne C[C@@H](Oc1cccnc1)[C@]1(/C=C/N(C)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 ZINC000587294458 KD Annotated Anodyne C[C@H](Oc1cccnc1)[C@]1(/C=C/N(C)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 ZINC000587294459 KD Annotated Anodyne N#Cc1ccc2c(c1)CCC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294474 KD Annotated Mild N#Cc1ccc2c(c1)CCC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294479 KD Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(I)nc4c2OCCC4)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294581 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(I)nc4c2OCCC4)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294583 KD Annotated Anodyne N#CC[C@@H]1C[C@@H]2[C@@H](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)O1 ZINC000587294627 KD Annotated Mild N#CC[C@@H]1C[C@@H]2[C@@H](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)O1 ZINC000587294630 KD Annotated Mild N#CC[C@@H]1C[C@@H]2[C@H](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)O1 ZINC000587294634 KD Annotated Mild N#CC[C@@H]1C[C@@H]2[C@H](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)O1 ZINC000587294642 KD Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCNc4c(F)cccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294666 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCNc4c(F)cccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294670 KD Annotated Anodyne O=C1CC[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(F)ccc2N1 ZINC000587294672 KD Annotated Anodyne O=C1CC[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(F)ccc2N1 ZINC000587294675 KD Annotated Anodyne N#Cc1ccc2c(c1)CC[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 ZINC000587294679 KD Annotated Mild N#Cc1ccc2c(c1)CC[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 ZINC000587294681 KD Annotated Mild COCCn1cc([C@]2(c3cc(F)ccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(C#N)c1=O ZINC000587294746 KD Annotated Mild COCCn1cc([C@@]2(c3cc(F)ccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(C#N)c1=O ZINC000587294747 KD Annotated Mild COCCCn1cc([C@@]2(c3cc(F)ccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(C#N)c1=O ZINC000587295139 KD Annotated Mild COCCCn1cc([C@]2(c3cc(F)ccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(C#N)c1=O ZINC000587295140 KD Annotated Mild Cc1ccc2c(c1)[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(C#N)=CO2 ZINC000587295343 KD Annotated Reactive Cc1ccc2c(c1)[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C(C#N)=CO2 ZINC000587295352 KD Annotated Reactive CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)F)[C@]1(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 ZINC000587295542 KD Annotated Unstable CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)F)[C@@]1(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 ZINC000587295543 KD Annotated Unstable N#CC[C@]1(c2ccc3c(c2)OCO3)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 ZINC000587295598 KD Annotated Mild N#CC[C@@]1(c2ccc3c(c2)OCO3)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 ZINC000587295599 KD Annotated Mild N#CC[C@@H]1CC2=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)O1 ZINC000587295751 KD Annotated Mild N#CC[C@@H]1CC2=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)O1 ZINC000587295757 KD Annotated Mild N#CC[C@H]1CC2=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)O1 ZINC000587295758 KD Annotated Mild N#CC[C@H]1CC2=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)O1 ZINC000587295761 KD Annotated Mild CCCCCCC[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 ZINC000587295906 KD Annotated Mild CCCCCCC[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 ZINC000587295911 KD Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](Cn2ccnc2)(c2cccc(F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296030 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cn2ccnc2)(c2cccc(F)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296034 KD Annotated Anodyne CCCCC[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 ZINC000587296319 KD Annotated Anodyne CCCCC[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 ZINC000587296322 KD Annotated Anodyne CCCCC[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 ZINC000587296324 KD Annotated Anodyne CCCCC[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 ZINC000587296326 KD Annotated Anodyne CN(CCC[C@]1(c2cccnc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)N=O ZINC000587296532 KD Annotated Anodyne CN(CCC[C@@]1(c2cccnc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)N=O ZINC000587296534 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCC[C@H]2n2ccc([N+](=O)[O-])n2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296772 KD Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCC[C@@H]2n2ccc([N+](=O)[O-])n2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296775 KD Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCC[C@H]2n2ccc([N+](=O)[O-])n2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296776 KD Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCC[C@@H]2n2ccc([N+](=O)[O-])n2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296779 KD Annotated Bother CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@]1([C@@]2(C)CO2)Oc2cc(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)[C@@H](C)O ZINC000587296880 KD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@]1([C@@]2(C)CO2)Oc2cc(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)[C@@H](C)O ZINC000587296881 KD Annotated Anodyne Nc1ccc2c(c1)CCC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296918 KD Annotated Anodyne Nc1ccc2c(c1)CCC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587296919 KD Annotated Anodyne Cc1cc([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)c2oc(N)nc2c1 ZINC000587296920 KD Annotated Anodyne Cc1cc([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)c2oc(N)nc2c1 ZINC000587296921 KD Annotated Anodyne COc1cc2c(c(OC)c1OC)C1=CC[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(=O)C=C1[C@@H](N)CC2 ZINC000587296964 KD Annotated Mild COc1cc2c(c(OC)c1OC)C1=CC[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(=O)C=C1[C@@H](N)CC2 ZINC000587296965 KD Annotated Mild CCOC(=O)[C@H]([C@H]1CCC[C@@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3)[N+](=O)[O-] ZINC000587297001 KD Annotated Mild CCOC(=O)[C@H]([C@@H]1CCC[C@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3)[N+](=O)[O-] ZINC000587297004 KD Annotated Mild CCOC(=O)[C@H]([C@H]1CCC[C@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3)[N+](=O)[O-] ZINC000587297005 KD Annotated Mild CCOC(=O)[C@H]([C@@H]1CCC[C@@]2(C1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3)[N+](=O)[O-] ZINC000587297007 KD Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCOc4cc([N+](=O)[O-])ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297038 KD Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCOc4cc([N+](=O)[O-])ccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297039 KD Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc([N+](=O)[O-])cc4c2OCOC4)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297105 KD Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc([N+](=O)[O-])cc4c2OCOC4)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297110 KD Annotated Bother O=C1c2ccccc2[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(O)ccc([N+](=O)[O-])c21 ZINC000587297147 KD Annotated Bother O=C1c2ccccc2[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c(O)ccc([N+](=O)[O-])c21 ZINC000587297148 KD Annotated Bother Nc1ccccc1[C@]1(c2ccccn2)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 ZINC000587297216 KD Annotated Anodyne Nc1ccccc1[C@@]1(c2ccccn2)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 ZINC000587297218 KD Annotated Anodyne Cc1nn(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)c(C)c1[N+](=O)[O-] ZINC000587297267 KD Annotated Bother Cc1nn(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)c(C)c1[N+](=O)[O-] ZINC000587297271 KD Annotated Bother CCn1cc([C@]2(/C=C\N(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)cn1 ZINC000587297583 KD Annotated Anodyne CCn1cc([C@]2(/C=C/N(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)cn1 ZINC000587297586 KD Annotated Anodyne CCn1cc([C@@]2(/C=C\N(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)cn1 ZINC000587297588 KD Annotated Anodyne CCn1cc([C@@]2(/C=C/N(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)cn1 ZINC000587297590 KD Annotated Anodyne Nc1c(C(=O)O)cc([N+](=O)[O-])c2c1[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 ZINC000587297753 KD Annotated Bother Nc1c(C(=O)O)cc([N+](=O)[O-])c2c1[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 ZINC000587297756 KD Annotated Bother N#Cc1cc2c(nc1N)Oc1ccccc1[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297822 KD Annotated Mild N#Cc1cc2c(nc1N)Oc1ccccc1[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297823 KD Annotated Mild CCOC(=O)C[C@@]1(Cc2ccccc2[N+](=O)[O-])Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297919 KD Annotated Bother CCOC(=O)C[C@]1(Cc2ccccc2[N+](=O)[O-])Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297924 KD Annotated Bother C[C@]1(c2ccc(N3CCOCC3)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 ZINC000587298084 KD Annotated Bother C[C@@]1(c2ccc(N3CCOCC3)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 ZINC000587298086 KD Annotated Bother CN(C)/C=C/[C@]1(c2cccc([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 ZINC000587298117 KD Annotated Bother CN(C)/C=C\[C@]1(c2cccc([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 ZINC000587298128 KD Annotated Bother CN(C)/C=C/[C@@]1(c2cccc([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 ZINC000587298131 KD Annotated Bother CN(C)/C=C\[C@@]1(c2cccc([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 ZINC000587298132 KD Annotated Bother C[C@]1(c2c(N)c(C#N)cn2-c2ccc([N+](=O)[O-])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 ZINC000587298136 KD Annotated Mild C[C@@]1(c2c(N)c(C#N)cn2-c2ccc([N+](=O)[O-])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 ZINC000587298144 KD Annotated Mild CCn1cc([C@@]2(/C=C/N(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)c(C)n1 ZINC000587298273 KD Annotated Anodyne CCn1cc([C@@]2(/C=C\N(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)c(C)n1 ZINC000587298278 KD Annotated Anodyne CCn1cc([C@]2(/C=C/N(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)c(C)n1 ZINC000587298279 KD Annotated Anodyne CCn1cc([C@]2(/C=C\N(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)c(C)n1 ZINC000587298281 KD Annotated Anodyne N#CC[C@@]1(c2cccc([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 ZINC000587298327 KD Annotated Mild N#CC[C@]1(c2cccc([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 ZINC000587298331 KD Annotated Mild [N-]=[N+]=NCCN1C(=O)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21 ZINC000587298343 KD Annotated Clean [N-]=[N+]=NCCN1C(=O)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21 ZINC000587298350 KD Annotated Clean Cc1cc(C)n(C[C@]2(c3cccc(N)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)n1 ZINC000587298506 KD Annotated Anodyne Cc1cc(C)n(C[C@@]2(c3cccc(N)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)n1 ZINC000587298517 KD Annotated Anodyne CCn1ncc([C@@]2(/C=C/N(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)c1C ZINC000587298645 KD Annotated Anodyne CCn1ncc([C@@]2(/C=C\N(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)c1C ZINC000587298646 KD Annotated Anodyne CCn1ncc([C@]2(/C=C/N(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)c1C ZINC000587298649 KD Annotated Anodyne CCn1ncc([C@]2(/C=C\N(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)c1C ZINC000587298650 KD Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCC[C@@]1(C)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)n2C ZINC000587298700 KD Annotated Anodyne CCCn1cnc2c1c(=O)n(CCCC[C@]1(C)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)n2C ZINC000587298705 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4nn(-c5ccccc5)nc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587298715 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4nn(-c5ccccc5)nc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587298722 KD Annotated Anodyne CCOC(=O)Cn1c(C)cc2c1CCC[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 ZINC000587298890 KD Annotated Anodyne CCOC(=O)Cn1c(C)cc2c1CCC[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 ZINC000587298891 KD Annotated Anodyne Cn1cc2cc([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)ccc2n1 ZINC000587298894 KD Annotated Anodyne Cn1cc2cc([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)ccc2n1 ZINC000587298898 KD Annotated Anodyne O=C1c2c([N+](=O)[O-])ccc(O)c2[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c([N+](=O)[O-])ccc(O)c21 ZINC000587298998 KD Annotated Bother O=C1c2c([N+](=O)[O-])ccc(O)c2[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c([N+](=O)[O-])ccc(O)c21 ZINC000587299001 KD Annotated Bother C[C@H]1CN(Cc2ccccn2)CC[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 ZINC000587299160 KD Annotated Anodyne C[C@@H]1CN(Cc2ccccn2)CC[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 ZINC000587299165 KD Annotated Anodyne C[C@H]1CN(Cc2ccccn2)CC[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 ZINC000587299167 KD Annotated Anodyne C[C@@H]1CN(Cc2ccccn2)CC[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 ZINC000587299169 KD Annotated Anodyne Cn1cc([C@@]2(c3ccc([N+](=O)[O-])cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C=O ZINC000587299345 KD Annotated Bother Cn1cc([C@]2(c3ccc([N+](=O)[O-])cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1C=O ZINC000587299350 KD Annotated Bother C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([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)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587299507 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([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)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587299509 KD Annotated Clean CCn1cc([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 ZINC000587299556 KD Annotated Mild CCn1cc([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 ZINC000587299561 KD Annotated Mild Cc1cnc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c([N+](=O)[O-])c1 ZINC000587299591 KD Annotated Bother Cc1cnc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c([N+](=O)[O-])c1 ZINC000587299595 KD Annotated Bother Nc1ncc2c(n1)C[C@@H](c1ccco1)C[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 ZINC000587299610 KD Annotated Anodyne Nc1ncc2c(n1)C[C@@H](c1ccco1)C[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 ZINC000587299614 KD Annotated Anodyne Nc1ncc2c(n1)C[C@H](c1ccco1)C[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 ZINC000587299615 KD Annotated Anodyne Nc1ncc2c(n1)C[C@H](c1ccco1)C[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 ZINC000587299616 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](C[N+](=O)[O-])(c2ncn(Cc4ccccc4)c2[N+](=O)[O-])[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299635 KD Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](C[N+](=O)[O-])(c2ncn(Cc4ccccc4)c2[N+](=O)[O-])[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299642 KD Annotated Bother CCn1ccc([C@@]2(/C=C/N(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)n1 ZINC000587299762 KD Annotated Anodyne CCn1ccc([C@@]2(/C=C\N(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)n1 ZINC000587299765 KD Annotated Anodyne CCn1ccc([C@]2(/C=C\N(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)n1 ZINC000587299768 KD Annotated Anodyne CCn1ccc([C@]2(/C=C/N(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)n1 ZINC000587299770 KD Annotated Anodyne O=C1c2ccccc2[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c([N+](=O)[O-])ccc(O)c21 ZINC000587299806 KD Annotated Bother O=C1c2ccccc2[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2c([N+](=O)[O-])ccc(O)c21 ZINC000587299807 KD Annotated Bother Cn1ccnc1[C@@]1(c2cccc([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 ZINC000587299877 KD Annotated Bother Cn1ccnc1[C@]1(c2cccc([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 ZINC000587299878 KD Annotated Bother CN(C)/C=C/[C@]1([C@H]2CN(Cc3ccccc3)CCO2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299979 KD Annotated Anodyne CN(C)/C=C\[C@]1([C@H]2CN(Cc3ccccc3)CCO2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299981 KD Annotated Anodyne CN(C)/C=C/[C@]1([C@@H]2CN(Cc3ccccc3)CCO2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299982 KD Annotated Anodyne CN(C)/C=C\[C@]1([C@@H]2CN(Cc3ccccc3)CCO2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299984 KD Annotated Anodyne CCc1nn(CC)c2c1[C@]1(CCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587300426 KD Annotated Anodyne CCc1nn(CC)c2c1[C@@]1(CCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587300428 KD Annotated Anodyne CCOC(=O)c1c[nH]c2ccc([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)cc2c1=O ZINC000587300443 KD Annotated Anodyne CCOC(=O)c1c[nH]c2ccc([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)cc2c1=O ZINC000587300446 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4cccnc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587300617 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4cccnc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587300621 KD Annotated Anodyne C[C@]1(c2ccc(N3CCOCC3)c(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 ZINC000587300916 KD Annotated Anodyne C[C@@]1(c2ccc(N3CCOCC3)c(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 ZINC000587300918 KD Annotated Anodyne CN1CCN(c2ccc([C@]3(CC#N)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)CC1 ZINC000587300953 KD Annotated Mild CN1CCN(c2ccc([C@@]3(CC#N)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)CC1 ZINC000587300954 KD Annotated Mild N#CC[C@]1(c2ccc(N3CCOCC3)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 ZINC000587301108 KD Annotated Mild N#CC[C@@]1(c2ccc(N3CCOCC3)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 ZINC000587301110 KD Annotated Mild CCOCCCN1CC[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)C1 ZINC000587301160 KD Annotated Anodyne CCOCCCN1CC[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)C1 ZINC000587301164 KD Annotated Anodyne CCOCCCN1CC[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)C1 ZINC000587301165 KD Annotated Anodyne CCOCCCN1CC[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)C1 ZINC000587301166 KD Annotated Anodyne CC1=C[C@@]2(CC(=O)N1Cc1ccco1)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 ZINC000587301175 KD Annotated Anodyne CC1=C[C@]2(CC(=O)N1Cc1ccco1)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 ZINC000587301178 KD Annotated Anodyne CCOC(=O)C[C@@]1([C@H]2CCN(C(=O)OC(C)(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 ZINC000587301563 KD Annotated Anodyne CCOC(=O)C[C@]1([C@H]2CCN(C(=O)OC(C)(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 ZINC000587301565 KD Annotated Anodyne CCOC(=O)C[C@@]1([C@@H]2CCN(C(=O)OC(C)(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 ZINC000587301568 KD Annotated Anodyne CCOC(=O)C[C@]1([C@@H]2CCN(C(=O)OC(C)(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 ZINC000587301571 KD Annotated Anodyne C=CN1CCCC[C@H]([C@@]2(c3cccnc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587301591 KD Annotated Anodyne C=CN1CCCC[C@@H]([C@@]2(c3cccnc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587301596 KD Annotated Anodyne C=CN1CCCC[C@H]([C@]2(c3cccnc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587301598 KD Annotated Anodyne C=CN1CCCC[C@@H]([C@]2(c3cccnc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587301601 KD Annotated Anodyne C[C@@H]1CC[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](n2cncn2)C1 ZINC000587301699 KD Annotated Anodyne C[C@@H]1CC[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](n2cncn2)C1 ZINC000587301702 KD Annotated Anodyne C[C@@H]1CC[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](n2cncn2)C1 ZINC000587301704 KD Annotated Anodyne C[C@@H]1CC[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](n2cncn2)C1 ZINC000587301707 KD Annotated Anodyne Cn1cc2ccc([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)cc2n1 ZINC000587301735 KD Annotated Anodyne Cn1cc2ccc([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)cc2n1 ZINC000587301737 KD Annotated Anodyne N#CCC[C@@]1(c2cccnc2)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 ZINC000587301900 KD Annotated Mild N#CCC[C@]1(c2cccnc2)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 ZINC000587301903 KD Annotated Mild CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC[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 ZINC000587302061 KD Annotated Anodyne CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)CC[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 ZINC000587302065 KD Annotated Anodyne CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)CC[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 ZINC000587302068 KD Annotated Anodyne CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)CC[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 ZINC000587302070 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCN4Cc5ccccc5N[C@@H]42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302169 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCN4Cc5ccccc5N[C@H]42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302174 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCN4Cc5ccccc5N[C@H]42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302177 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCN4Cc5ccccc5N[C@@H]42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302179 KD Annotated Anodyne CCOC(=O)C[C@]1(C2CN(C(=O)OC(C)(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 ZINC000587302191 KD Annotated Anodyne CCOC(=O)C[C@@]1(C2CN(C(=O)OC(C)(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 ZINC000587302192 KD Annotated Anodyne C=CC(C)(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(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587302203 KD Annotated Mild C=CC(C)(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(=O)N3/C(=C\c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587302213 KD Annotated Mild C=CC(C)(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(=O)N3/C(=C\c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587302215 KD Annotated Mild C=CC(C)(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(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000587302221 KD Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(N4CCN(Cc5ccccc5)CC4)nc4ccccn4c2=O)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302375 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(N4CCN(Cc5ccccc5)CC4)nc4ccccn4c2=O)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302377 KD Annotated Anodyne CCN1CCN(c2nc3c(C)cccn3c(=O)c2[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)CC1 ZINC000587302427 KD Annotated Anodyne CCN1CCN(c2nc3c(C)cccn3c(=O)c2[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)CC1 ZINC000587302434 KD Annotated Anodyne CCOC(=O)c1nocc1[C@@]1(c2ccccn2)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 ZINC000587302480 KD Annotated Anodyne CCOC(=O)c1nocc1[C@]1(c2ccccn2)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 ZINC000587302481 KD Annotated Anodyne CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[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)CC1 ZINC000587302491 KD Annotated Anodyne CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[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)CC1 ZINC000587302494 KD 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(N3C[C@@H](C)O[C@H](C)C3)nc12 ZINC000587302694 KD 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(N3C[C@H](C)O[C@H](C)C3)nc12 ZINC000587302704 KD 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(N3C[C@H](C)O[C@H](C)C3)nc12 ZINC000587302707 KD 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(N3C[C@H](C)O[C@@H](C)C3)nc12 ZINC000587302709 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4nc(-c5cccnc5)ncc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302796 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4nc(-c5cccnc5)ncc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302802 KD Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[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)CC1 ZINC000587302927 KD Annotated Anodyne CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2[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)CC1 ZINC000587302928 KD Annotated Anodyne Cc1ncc2c(n1)CCC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302930 KD Annotated Anodyne Cc1ncc2c(n1)CCC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587302934 KD Annotated Anodyne O=N[C@@H]1CCn2c(O)nc3cccc(c32)[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587302963 KD Annotated Anodyne O=N[C@H]1CCn2c(O)nc3cccc(c32)[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587302967 KD Annotated Anodyne O=N[C@@H]1CCn2c(O)nc3cccc(c32)[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587302971 KD Annotated Anodyne O=N[C@H]1CCn2c(O)nc3cccc(c32)[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587302976 KD Annotated Anodyne Cc1cccc(C(=O)[C@]2(c3ccc4ncnn4c3)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)n1 ZINC000587303130 KD Annotated Anodyne Cc1cccc(C(=O)[C@@]2(c3ccc4ncnn4c3)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)n1 ZINC000587303135 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc4ccccn4c2=O)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303150 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc4ccccn4c2=O)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303155 KD Annotated Anodyne CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[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 ZINC000587303156 KD Annotated Anodyne CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[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 ZINC000587303161 KD Annotated Anodyne CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[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 ZINC000587303165 KD Annotated Anodyne CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[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 ZINC000587303169 KD Annotated Anodyne C[C@H](C#N)C[C@@]1(c2cccnc2)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 ZINC000587303199 KD Annotated Mild C[C@H](C#N)C[C@]1(c2cccnc2)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 ZINC000587303205 KD Annotated Mild C[C@@H](C#N)C[C@]1(c2cccnc2)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 ZINC000587303208 KD Annotated Mild C[C@@H](C#N)C[C@@]1(c2cccnc2)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 ZINC000587303211 KD Annotated Mild C[C@]1(c2ccc(O)c(CN3CCOCC3)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 ZINC000587303236 KD Annotated Clean C[C@@]1(c2ccc(O)c(CN3CCOCC3)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 ZINC000587303239 KD Annotated Clean O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cccnc2)(c2ccccn2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303243 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2cccnc2)(c2ccccn2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303245 KD Annotated Anodyne CN1C(=O)CCc2cc([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)ccc21 ZINC000587303357 KD Annotated Anodyne CN1C(=O)CCc2cc([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)ccc21 ZINC000587303358 KD Annotated Anodyne CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CCC1)[C@]1(C(N)=O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C2(C)C)C(C)(C)C ZINC000587303368 KD Annotated Anodyne CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CCC1)[C@@]1(C(N)=O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C2(C)C)C(C)(C)C ZINC000587303371 KD Annotated Anodyne CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)[C@]1(C(N)=O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C2(C)C)C(C)(C)C ZINC000587303373 KD Annotated Anodyne CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)[C@@]1(C(N)=O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C2(C)C)C(C)(C)C ZINC000587303375 KD Annotated Anodyne Cn1c(=O)c(=O)n(C[C@]2(c3ccc4c(c3)CCC4)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 ZINC000587303429 KD Annotated Anodyne Cn1c(=O)c(=O)n(C[C@@]2(c3ccc4c(c3)CCC4)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 ZINC000587303435 KD Annotated Anodyne CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1C(=O)OC)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 ZINC000587303471 KD Annotated Anodyne CCOC(=O)[C@@H]1C[C@@H]2C[C@@]3(CC[C@@H]2CN1C(=O)OC)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 ZINC000587303472 KD Annotated Anodyne CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1C(=O)OC)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 ZINC000587303475 KD Annotated Anodyne CCOC(=O)[C@@H]1C[C@@H]2C[C@@]3(CC[C@H]2CN1C(=O)OC)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 ZINC000587303476 KD Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[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)N2C ZINC000587303543 KD Annotated Anodyne CCOC(=O)[C@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[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)N2C ZINC000587303549 KD Annotated Anodyne CCOC(=O)[C@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[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)N2C ZINC000587303552 KD Annotated Anodyne CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[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)N2C ZINC000587303557 KD Annotated Anodyne N#Cc1cnc2c(c1)CCC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303663 KD Annotated Mild N#Cc1cnc2c(c1)CCC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303666 KD Annotated Mild Cc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4[C@@]34Oc3cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c3C(=O)[C@H]4[C@@H](c3ccc(O)cc3)O5)OC2=O)cc1 ZINC000587303715 KD Annotated Anodyne Cc1ccc(N2C[C@]3(OC[C@H]4OC(C)(C)O[C@H]4[C@]34Oc3cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c3C(=O)[C@H]4[C@@H](c3ccc(O)cc3)O5)OC2=O)cc1 ZINC000587303716 KD Annotated Anodyne C=CN1CCCC[C@@H]([C@@]2(C3CC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587303723 KD Annotated Anodyne C=CN1CCCC[C@H]([C@]2(C3CC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587303724 KD Annotated Anodyne C=CN1CCCC[C@H]([C@@]2(C3CC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587303725 KD Annotated Anodyne C=CN1CCCC[C@@H]([C@]2(C3CC3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587303726 KD Annotated Anodyne C=CN1CC[C@H]([C@@]2(c3cccc(N(C)C)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587303741 KD Annotated Anodyne C=CN1CC[C@@H]([C@]2(c3cccc(N(C)C)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587303742 KD Annotated Anodyne C=CN1CC[C@H]([C@]2(c3cccc(N(C)C)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587303743 KD Annotated Anodyne C=CN1CC[C@@H]([C@@]2(c3cccc(N(C)C)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C1=O ZINC000587303744 KD Annotated Anodyne Cc1ccc2nc(N3C[C@H](C)O[C@@H](C)C3)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(=O)n2c1 ZINC000587303778 KD Annotated Anodyne Cc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)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(=O)n2c1 ZINC000587303780 KD Annotated Anodyne Cc1ccc2nc(N3C[C@H](C)O[C@@H](C)C3)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(=O)n2c1 ZINC000587303782 KD Annotated Anodyne Cc1ccc2nc(N3C[C@H](C)O[C@H](C)C3)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(=O)n2c1 ZINC000587303783 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCC(=O)N4CCc5cccc2c54)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303866 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCC(=O)N4CCc5cccc2c54)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587303871 KD Annotated Anodyne COCCCn1cc([C@]2(c3cc(OC)ccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(C#N)c1=O ZINC000587304009 KD Annotated Mild COCCCn1cc([C@@]2(c3cc(OC)ccc3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(C#N)c1=O ZINC000587304013 KD Annotated Mild O=C1c2ccccc2[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)c2cccc(N3CCNCC3)c21 ZINC000587304097 KD Annotated Anodyne O=C1c2ccccc2[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)c2cccc(N3CCNCC3)c21 ZINC000587304098 KD Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)N1C(=O)OC(C)(C)C ZINC000587304194 KD Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)N1C(=O)OC(C)(C)C ZINC000587304197 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCn4c(O)nc5cccc2c54)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587304213 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCn4c(O)nc5cccc2c54)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587304226 KD Annotated Anodyne CCc1noc(C2CCC3(CC2)Oc2cc(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)n1 ZINC000587304474 KD Annotated Anodyne CCOC(=O)C[C@]1([C@H]2CCCN2C(=O)OC(C)(C)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 ZINC000587304623 KD Annotated Anodyne CCOC(=O)C[C@@]1([C@H]2CCCN2C(=O)OC(C)(C)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 ZINC000587304626 KD Annotated Anodyne CCOC(=O)c1c(C)[nH]c([C@@]2(CC#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1C ZINC000587304731 KD Annotated Mild CCOC(=O)c1c(C)[nH]c([C@]2(CC#N)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1C ZINC000587304732 KD Annotated Mild Cc1c([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cnc2c(C#N)cnn12 ZINC000587304791 KD Annotated Mild Cc1c([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cnc2c(C#N)cnn12 ZINC000587304792 KD Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCn4c(O)nc5cccc2c54)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587305153 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCn4c(O)nc5cccc2c54)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587305154 KD Annotated Anodyne COc1ccccc1N1CCN(c2nc3ccccn3c(=O)c2[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)CC1 ZINC000587305237 KD Annotated Anodyne COc1ccccc1N1CCN(c2nc3ccccn3c(=O)c2[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)CC1 ZINC000587305240 KD Annotated Anodyne CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[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)CC1 ZINC000587305602 KD Annotated Anodyne CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2[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)CC1 ZINC000587305604 KD 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]4NCCc5cccc2c54)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587305849 KD 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]4NCCc5cccc2c54)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587305853 KD 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]4NCCc5cccc2c54)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587305856 KD 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]4NCCc5cccc2c54)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587305859 KD Annotated Anodyne COCCn1cc([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)cc(C#N)c1=O ZINC000587306784 KD Annotated Mild COCCn1cc([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)cc(C#N)c1=O ZINC000587306785 KD Annotated Mild C[C@@H]1CN(C(=O)C2CC3(C2)Oc2cc(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)CCN1C(=O)OC(C)(C)C ZINC000587306829 KD Annotated Anodyne O=C(O)CC[C@@]1(c2ccc3c(c2)CCC(=O)N3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587306912 KD Annotated Anodyne O=C(O)CC[C@]1(c2ccc3c(c2)CCC(=O)N3)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587306916 KD Annotated Anodyne CCN(CC)CCN1C(=O)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21 ZINC000587307385 KD Annotated Anodyne CCN(CC)CCN1C(=O)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccccc21 ZINC000587307389 KD Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)N1C(=O)OC(C)(C)C ZINC000587308242 KD Annotated Anodyne CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@@]23Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]3[C@@H](c2ccc(O)cc2)O4)N1C(=O)OC(C)(C)C ZINC000587308245 KD 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(CC4CCC4)c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587308313 KD 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(CC4CCC4)c4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587308315 KD 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(C2CC2)c1=O ZINC000587308342 KD 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(C2CC2)c1=O ZINC000587308343 KD Annotated Mild COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[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 ZINC000587308767 KD Annotated Anodyne COC1CCC2(CC1)NC(=O)[C@](O)(c1cc(C)ccc1C)[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 ZINC000587308770 KD Annotated Anodyne COC1CCC2(CC1)NC(=O)[C@@](O)(c1cc(C)ccc1C)[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 ZINC000587308771 KD Annotated Anodyne COC1CCC2(CC1)NC(=O)[C@@](O)(c1cc(C)ccc1C)[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 ZINC000587308773 KD Annotated Anodyne O=C(O)C[C@@H]1NC(=O)[C@H]2[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]2[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 ZINC000587309118 KD Annotated Anodyne O=C(O)C[C@@H]1NC(=O)[C@H]2[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN[C@@H]2[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 ZINC000587309130 KD Annotated Anodyne C#CCCCO[C@@H]1CC[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 ZINC000587309234 KD Annotated Mild C#CCCCO[C@@H]1CC[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 ZINC000587309236 KD Annotated Mild C#CCCCO[C@H]1CC[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 ZINC000587309238 KD Annotated Mild C#CCCCO[C@H]1CC[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 ZINC000587309239 KD Annotated Mild Cc1cc(O)nc(SC[C@]2(c3ccc(O)c(O)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)n1 ZINC000587312509 KD Annotated Clean Cc1cc(O)nc(SC[C@@]2(c3ccc(O)c(O)c3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)n1 ZINC000587312513 KD Annotated Clean C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(O)[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312723 KD Annotated Mild C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(O)[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312724 KD Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2OC2(CCC(O)(c4ccc5c(c4)OCO5)CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312811 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CBr)(c2cccc(S(=O)(=O)N4CCOCC4)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312877 KD Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CBr)(c2cccc(S(=O)(=O)N4CCOCC4)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587312879 KD Annotated Reactive COC1=COC(CSc2nnnn2-c2ccccc2)=C[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 ZINC000587312985 KD Annotated Anodyne COC1=COC(CSc2nnnn2-c2ccccc2)=C[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 ZINC000587312991 KD Annotated Anodyne Cc1ccc2c(c1)[C@]1(CCCS2(=O)=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313194 KD Annotated Anodyne Cc1ccc2c(c1)[C@@]1(CCCS2(=O)=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313209 KD Annotated Anodyne Nc1c(S(=O)(=O)O)ccc2c1[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 ZINC000587313465 KD Annotated Anodyne Nc1c(S(=O)(=O)O)ccc2c1[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 ZINC000587313476 KD Annotated Anodyne N#CSC[C@@]1(c2cccc([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 ZINC000587313899 KD Annotated Reactive N#CSC[C@]1(c2cccc([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 ZINC000587313902 KD Annotated Reactive N#Cc1cc2c(nc1S)CCC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313942 KD Annotated Mild N#Cc1cc2c(nc1S)CCC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313954 KD Annotated Mild CCS(=O)(=O)N1CCc2cc([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)ccc21 ZINC000587314143 KD Annotated Reactive CCS(=O)(=O)N1CCc2cc([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)ccc21 ZINC000587314150 KD 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[C@@H]1CCS(=O)(=O)C1 ZINC000587314221 KD 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[C@H]1CCS(=O)(=O)C1 ZINC000587314233 KD 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[C@H]1CCS(=O)(=O)C1 ZINC000587314235 KD 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[C@@H]1CCS(=O)(=O)C1 ZINC000587314237 KD Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CSc2nnnn2-c2ccccc2)(c2ccc[nH]2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314279 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CSc2nnnn2-c2ccccc2)(c2ccc[nH]2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314284 KD Annotated Anodyne C#Cc1ccc2c(c1)CC[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 ZINC000587314350 KD Annotated Mild C#Cc1ccc2c(c1)CC[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 ZINC000587314351 KD Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc4c(c2)OCO4)([C@@H](O)c2ccc4c(c2)OCO4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314453 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc4c(c2)OCO4)([C@H](O)c2ccc4c(c2)OCO4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314458 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc4c(c2)OCO4)([C@H](O)c2ccc4c(c2)OCO4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314460 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccc4c(c2)OCO4)([C@@H](O)c2ccc4c(c2)OCO4)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314462 KD Annotated Anodyne CS(=O)(=O)N1CCc2cc([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)ccc21 ZINC000587314492 KD Annotated Reactive CS(=O)(=O)N1CCc2cc([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)ccc21 ZINC000587314501 KD Annotated Reactive C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34[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@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000587314921 KD Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34[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@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000587314922 KD Annotated Anodyne C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34[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@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000587314923 KD Annotated Anodyne C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34[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@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000587314924 KD Annotated Anodyne Cn1c(N)c([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)cnc1=S ZINC000587314947 KD Annotated Anodyne Cn1c(N)c([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)cnc1=S ZINC000587314950 KD Annotated Anodyne CSc1ncc2c(n1)CCC[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314979 KD Annotated Anodyne CSc1ncc2c(n1)CCC[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587314981 KD Annotated Anodyne C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H]2C[C@@]3([C@@H](O)O2)[C@H]1CC[C@@H]3[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315108 KD Annotated Anodyne C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H]2C[C@@]3([C@@H](O)O2)[C@H]1CC[C@@H]3[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315115 KD Annotated Anodyne N#CSC[C@@]1(c2ccc(O)c(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 ZINC000587315426 KD Annotated Reactive N#CSC[C@]1(c2ccc(O)c(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 ZINC000587315428 KD Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C=C(CO)OC=C2OCc2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315513 KD 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(CO)OC=C2OCc2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315517 KD Annotated Anodyne 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@]2(O)[C@H](O)CO ZINC000587315641 KD 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@]2(O)[C@H](O)CO ZINC000587315644 KD Annotated Mild Cn1cnnc1Sc1ccc([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)cc1[N+](=O)[O-] ZINC000587315780 KD Annotated Bother Cn1cnnc1Sc1ccc([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)cc1[N+](=O)[O-] ZINC000587315784 KD Annotated Bother CCn1c(SCC2=CC(=O)[C@@]3(CO2)Oc2cc(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)nc2ccccc2c1=O ZINC000587315800 KD Annotated Mild CCn1c(SCC2=CC(=O)[C@]3(CO2)Oc2cc(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)nc2ccccc2c1=O ZINC000587315803 KD Annotated Mild Cc1nc(NC[C@H]2CCCO2)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 ZINC000587315837 KD Annotated Anodyne Cc1nc(NC[C@@H]2CCCO2)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 ZINC000587315840 KD Annotated Anodyne Cc1nc(NC[C@H]2CCCO2)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 ZINC000587315841 KD Annotated Anodyne Cc1nc(NC[C@@H]2CCCO2)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 ZINC000587315842 KD Annotated Anodyne Cc1nn([C@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316320 KD Annotated Anodyne Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316323 KD Annotated Anodyne Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316326 KD Annotated Anodyne Cc1nn([C@H]2CCS(=O)(=O)C2)c(N2CCCCC2)c1[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316328 KD Annotated Anodyne Nc1c(S(=O)(=O)O)ccc2c1C(=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 ZINC000587316461 KD Annotated Anodyne Nc1c(S(=O)(=O)O)ccc2c1C(=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 ZINC000587316466 KD Annotated Anodyne Nc1nc(C[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)cs1 ZINC000587316764 KD Annotated Anodyne Nc1nc(C[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)cs1 ZINC000587316766 KD Annotated Anodyne CN(C)/C=C(/C#N)[C@]1(c2cccs2)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 ZINC000587316853 KD Annotated Reactive CN(C)/C=C(\C#N)[C@]1(c2cccs2)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 ZINC000587316859 KD Annotated Reactive CN(C)/C=C(/C#N)[C@@]1(c2cccs2)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 ZINC000587316861 KD Annotated Reactive CN(C)/C=C(\C#N)[C@@]1(c2cccs2)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 ZINC000587316862 KD Annotated Reactive C[C@H]1CN(c2cccc([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)S(=O)(=O)C1 ZINC000587316932 KD Annotated Anodyne C[C@H]1CN(c2cccc([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)S(=O)(=O)C1 ZINC000587316935 KD Annotated Anodyne C[C@@H]1CN(c2cccc([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)S(=O)(=O)C1 ZINC000587316936 KD Annotated Anodyne C[C@@H]1CN(c2cccc([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)S(=O)(=O)C1 ZINC000587316937 KD Annotated Anodyne O=CC1=C[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C(OCc2ccccc2)=CO1 ZINC000587317007 KD Annotated Reactive O=CC1=C[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)C(OCc2ccccc2)=CO1 ZINC000587317008 KD Annotated Reactive O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCS(=O)(=O)c4ccc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317081 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCS(=O)(=O)c4ccc(Br)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317082 KD Annotated Anodyne CCn1c(SCC2=C[C@@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C(=O)CO2)nc2ccccc2c1=O ZINC000587317116 KD Annotated Anodyne CCn1c(SCC2=C[C@]3(Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)C(=O)CO2)nc2ccccc2c1=O ZINC000587317118 KD Annotated Anodyne CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)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)[C@H]2Br ZINC000587317151 KD Annotated Reactive CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)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)[C@H]2Br ZINC000587317154 KD Annotated Reactive COc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1CSc1nnnn1C ZINC000587317223 KD Annotated Anodyne COc1ccc([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1CSc1nnnn1C ZINC000587317228 KD Annotated Anodyne N#Cc1ccc2c(c1)S(=O)(=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 ZINC000587317244 KD Annotated Mild COCCCNc1nc(C)c([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1 ZINC000587317248 KD Annotated Anodyne N#Cc1ccc2c(c1)S(=O)(=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 ZINC000587317251 KD Annotated Mild COCCCNc1nc(C)c([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1 ZINC000587317253 KD Annotated Anodyne CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@]1(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 ZINC000587317255 KD Annotated Anodyne CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)[C@@]1(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 ZINC000587317260 KD Annotated Anodyne CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)[C@]1(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 ZINC000587317266 KD Annotated Anodyne CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)[C@@]1(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 ZINC000587317271 KD Annotated Anodyne CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@@]1(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 ZINC000587317274 KD Annotated Anodyne CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)[C@]1(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 ZINC000587317276 KD Annotated Anodyne Cc1nc(-c2ccc(C)n2C)sc1[C@@]1(C(=O)O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317606 KD Annotated Anodyne Cc1nc(-c2ccc(C)n2C)sc1[C@]1(C(=O)O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317610 KD Annotated Anodyne CN1C(=O)CS/C1=C/[C@@]1(c2ccco2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317649 KD Annotated Anodyne CN1C(=O)CS/C1=C/[C@]1(c2ccco2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317651 KD Annotated Anodyne C[C@@]1(c2nc3c(s2)CCC3)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 ZINC000587317728 KD Annotated Anodyne C[C@]1(c2nc3c(s2)CCC3)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 ZINC000587317738 KD Annotated Anodyne CCOC(=O)/C=C1/SCC(=O)N1C[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 ZINC000587317829 KD Annotated Anodyne CCOC(=O)/C=C1/SCC(=O)N1C[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 ZINC000587317837 KD Annotated Anodyne CCOC(=O)[C@H](c1nc(C)cs1)[C@]1(CCl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317839 KD Annotated Reactive CCOC(=O)/C=C1\SCC(=O)N1C[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 ZINC000587317841 KD Annotated Anodyne CCOC(=O)/C=C1\SCC(=O)N1C[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 ZINC000587317845 KD Annotated Anodyne CCOC(=O)[C@@H](c1nc(C)cs1)[C@@]1(CCl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317851 KD Annotated Reactive CCOC(=O)[C@H](c1nc(C)cs1)[C@@]1(CCl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317855 KD Annotated Reactive CCOC(=O)[C@@H](c1nc(C)cs1)[C@]1(CCl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587317859 KD Annotated Reactive C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(CO)[C@H]1CC[C@@H]2[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318217 KD Annotated Mild Nc1nnc(SC[C@@]2(C3CC3)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 ZINC000587318219 KD Annotated Anodyne Nc1nnc(SC[C@]2(C3CC3)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 ZINC000587318223 KD Annotated Anodyne C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(CO)[C@H]1CC[C@@H]2[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318225 KD Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(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)c4C2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318427 KD Annotated Clean O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(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)c4C2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318429 KD Annotated Clean Cc1nc2c(s1)[C@@]1(CCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318616 KD Annotated Anodyne Cc1nc2c(s1)[C@]1(CCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318618 KD Annotated Anodyne CC(=O)OC[C@@]1([C@@]2(O)[C@H](O)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[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 ZINC000587318748 KD Annotated Mild CC(=O)OC[C@@]1([C@@]2(O)[C@H](O)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[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 ZINC000587318749 KD Annotated Mild CC(=O)OC[C@]1([C@@]2(O)[C@H](O)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[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 ZINC000587318750 KD Annotated Mild CC(=O)OC[C@]1([C@@]2(O)[C@H](O)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[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 ZINC000587318751 KD Annotated Mild C[C@@]1(c2cc(CN3CCOCC3)cs2)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 ZINC000587318989 KD Annotated Anodyne C[C@]1(c2cc(CN3CCOCC3)cs2)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 ZINC000587318990 KD Annotated Anodyne CN1CCc2nc(C3(c4nc5c(s4)CN(C)CC5)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)sc2C1 ZINC000587319149 KD Annotated Anodyne C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319248 KD Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587319252 KD Annotated Mild CCCNc1nc(C)c([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1 ZINC000587319620 KD Annotated Anodyne CCCNc1nc(C)c([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)s1 ZINC000587319621 KD Annotated Anodyne C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@H]2[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320023 KD Annotated Mild C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@@H]2[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320026 KD Annotated Mild [N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)Cl)[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 ZINC000587320131 KD Annotated Unstable [N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)Cl)[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 ZINC000587320148 KD Annotated Unstable [N-]=[N+]=C1C=C(S(=O)(=O)Cl)c2ccccc2[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 ZINC000587320731 KD Annotated Unstable [N-]=[N+]=C1C=C(S(=O)(=O)Cl)c2ccccc2[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 ZINC000587320733 KD Annotated Unstable C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320778 KD Annotated Mild CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@@]31Oc2cc(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)C4(C)C ZINC000587320779 KD Annotated Reactive C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320780 KD Annotated Mild CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@]31Oc2cc(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)C4(C)C ZINC000587320781 KD Annotated Reactive C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320782 KD Annotated Mild C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587320784 KD Annotated Mild CC[C@@]1(c2c(C)nn(CCS(C)(=O)=O)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 ZINC000587320833 KD Annotated Anodyne CC[C@]1(c2c(C)nn(CCS(C)(=O)=O)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 ZINC000587320834 KD Annotated Anodyne C[C@H]1C[C@H]2[C@@H]3CC[C@](O)([C@]4(CO)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@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000587320935 KD Annotated Mild C[C@H]1C[C@H]2[C@@H]3CC[C@](O)([C@@]4(CO)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@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000587320945 KD Annotated Mild C[C@]1(c2cccc3sc(N)nc23)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 ZINC000587321144 KD Annotated Anodyne C[C@@]1(c2cccc3sc(N)nc23)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 ZINC000587321145 KD Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)NCc3ccco3)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 ZINC000587321454 KD Annotated Anodyne C[C@@]1(c2ccc(S(=O)(=O)NCc3ccco3)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 ZINC000587321457 KD Annotated Anodyne C[C@@]1(c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)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 ZINC000587321551 KD Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)NC[C@H]3CCCO3)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 ZINC000587321554 KD Annotated Anodyne C[C@@]1(c2ccc(S(=O)(=O)NC[C@H]3CCCO3)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 ZINC000587321558 KD Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)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 ZINC000587321561 KD Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@@]2(C3CC3)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)n1 ZINC000587321563 KD Annotated Anodyne COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2[C@]2(C3CC3)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)n1 ZINC000587321568 KD Annotated Anodyne CS(=O)(=O)c1ccc([C@@]2(CSC#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)cc1 ZINC000587321685 KD Annotated Reactive CS(=O)(=O)c1ccc([C@]2(CSC#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)cc1 ZINC000587321691 KD 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)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)c42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322141 KD Annotated Clean O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(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)c42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322161 KD Annotated Clean COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)[C@]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)ccc1O ZINC000587322177 KD Annotated Anodyne COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)[C@@]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)ccc1O ZINC000587322189 KD Annotated Anodyne C[C@@H]1Cc2cc([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)ccc2N1S(C)(=O)=O ZINC000587322276 KD Annotated Reactive C[C@H]1Cc2cc([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)ccc2N1S(C)(=O)=O ZINC000587322283 KD Annotated Reactive C[C@@H]1Cc2cc([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)ccc2N1S(C)(=O)=O ZINC000587322286 KD Annotated Reactive C[C@H]1Cc2cc([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)ccc2N1S(C)(=O)=O ZINC000587322291 KD Annotated Reactive C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322376 KD Annotated Mild C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322380 KD Annotated Mild C[C@@]1(c2ccc3nc(N)sc3c2)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 ZINC000587322488 KD Annotated Anodyne C[C@]1(c2ccc3nc(N)sc3c2)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 ZINC000587322493 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4scnc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322677 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4scnc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322679 KD 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(N3CCSCC3)nc12 ZINC000587322721 KD 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(N3CCSCC3)nc12 ZINC000587322725 KD Annotated Anodyne CS(=O)(=O)Nc1cc([C@]2(CBr)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1O ZINC000587322898 KD Annotated Reactive CS(=O)(=O)Nc1cc([C@@]2(CBr)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc1O ZINC000587322902 KD Annotated Reactive N#Cc1c(N)sc2c1CCC[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 ZINC000587323206 KD Annotated Mild N#Cc1c(N)sc2c1CCC[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 ZINC000587323208 KD Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(N4CCSCC4)nc4ccccn4c2=O)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587323209 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(N4CCSCC4)nc4ccccn4c2=O)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587323212 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCC[C@H]2N2CCSCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587324474 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCC[C@@H]2N2CCSCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587324476 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCC[C@@H]2N2CCSCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587324477 KD Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCC[C@H]2N2CCSCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587324478 KD Annotated Anodyne O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@H](c3ccc(O)c(O)c3)Oc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc(O)c32)[C@@H]1c1ccc(F)cc1 ZINC000587355314 KD Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@@H](c3ccc(O)c(O)c3)Oc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc(O)c32)[C@H]1c1ccc(F)cc1 ZINC000587355333 KD Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@H](c3ccc(O)c(O)c3)Oc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc(O)c32)[C@H]1c1ccc(F)cc1 ZINC000587355336 KD Annotated Clean O=C1c2ccc(O)cc2O[C@]2(C(=O)[C@@H](c3ccc(O)c(O)c3)Oc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc(O)c32)[C@@H]1c1ccc(F)cc1 ZINC000587355342 KD Annotated Clean C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(c4ccc(O)cc4)Oc4cc(O)cc(O)c4[C@]34Oc3cc(O)ccc3C(=O)[C@H]4c3ccc(F)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587355544 KD Annotated Anodyne C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(c4ccc(O)cc4)Oc4cc(O)cc(O)c4[C@]34Oc3cc(O)ccc3C(=O)[C@@H]4c3ccc(F)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587355551 KD Annotated Anodyne C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(c4ccc(O)cc4)Oc4cc(O)cc(O)c4[C@@]34Oc3cc(O)ccc3C(=O)[C@@H]4c3ccc(F)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587355554 KD Annotated Anodyne C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(c4ccc(O)cc4)Oc4cc(O)cc(O)c4[C@@]34Oc3cc(O)ccc3C(=O)[C@H]4c3ccc(F)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587355556 KD Annotated Anodyne COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1 ZINC000587359034 KD Annotated Anodyne COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 ZINC000587359055 KD Annotated Anodyne COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 ZINC000587359057 KD Annotated Anodyne COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1 ZINC000587359067 KD Annotated Anodyne Cc1c(C(=O)O)c(O)cc2c1[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587359390 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587359402 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587359406 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587359413 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587359444 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587359452 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587359460 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587359468 KD Annotated Clean COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)C[C@@]3(Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)[C@H]12 ZINC000587359868 KD Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)C[C@@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)[C@H]12 ZINC000587359869 KD Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)C[C@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)[C@H]12 ZINC000587359870 KD Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)C[C@]3(Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)[C@H]12 ZINC000587359871 KD Annotated Anodyne COc1cccc(-c2cc([C@]3(O)[C@H](n4ccc(O)nc4=O)O[C@H]([C@@H](O)C(C)=O)[C@]3(O)C(C)=O)nc3c2oc2ccccc23)c1 ZINC000587363446 KD Annotated Anodyne COc1cccc(-c2cc([C@]3(O)[C@H](n4ccc(O)nc4=O)O[C@H]([C@H](O)C(C)=O)[C@]3(O)C(C)=O)nc3c2oc2ccccc23)c1 ZINC000587363447 KD Annotated Anodyne COc1cccc(-c2cc([C@@]3(O)[C@@H]([C@H](O)C(C)=O)O[C@@H](n4ccc(O)nc4=O)[C@@]3(O)C(C)=O)nc3c2oc2ccccc23)c1 ZINC000587364653 KD Annotated Anodyne COc1cccc(-c2cc([C@@]3(O)[C@@H]([C@@H](O)C(C)=O)O[C@@H](n4ccc(O)nc4=O)[C@@]3(O)C(C)=O)nc3c2oc2ccccc23)c1 ZINC000587364654 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)N(C)C(C(C)(C)NC(=O)c2nnc(C)o2)=N[C@@H]1C(=O)NCc1ccc(F)cc1 ZINC000587383729 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)N(C)C(C(C)(C)NC(=O)c2nnc(C)o2)=N[C@@H]1C(=O)NCc1ccc(F)cc1 ZINC000587383734 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)N(C)C(C(C)(C)NC(=O)c2nnc(C)o2)=N[C@H]1C(=O)NCc1ccc(F)cc1 ZINC000587383735 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)N(C)C(C(C)(C)NC(=O)c2nnc(C)o2)=N[C@H]1C(=O)NCc1ccc(F)cc1 ZINC000587383736 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C(C(=O)NCc2ccc(F)cc2F)=CN2C[C@@H]3OCC[C@@H](C)N3C(=O)[C@@H]21 ZINC000587384880 KD Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C(C(=O)NCc2ccc(F)cc2F)=CN2C[C@@H]3OCC[C@@H](C)N3C(=O)[C@H]21 ZINC000587384881 KD Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C(C(=O)NCc2ccc(F)cc2F)=CN2C[C@@H]3OCC[C@@H](C)N3C(=O)[C@H]21 ZINC000587384882 KD Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C(C(=O)NCc2ccc(F)cc2F)=CN2C[C@@H]3OCC[C@@H](C)N3C(=O)[C@@H]21 ZINC000587384883 KD Annotated Mild Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@H]2C(=O)N3[C@H](CN2C=C1C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C ZINC000587386771 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@@H]2C(=O)N3[C@H](CN2C=C1C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C ZINC000587386772 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@@H]2C(=O)N3[C@H](CN2C=C1C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C ZINC000587386773 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@H]2C(=O)N3[C@H](CN2C=C1C(=O)NCc1ccc(F)cc1F)OCC[C@H]3C ZINC000587386774 KD 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](C)O1 ZINC000587388599 KD 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](C)O1 ZINC000587388605 KD Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@](C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1)([C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O)O2 ZINC000587389768 KD Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1)([C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O)O2 ZINC000587389779 KD 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](C)O1 ZINC000587390999 KD 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](C)O1 ZINC000587391000 KD 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](C)O1 ZINC000587392355 KD 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](C)O1 ZINC000587392357 KD Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587394332 KD Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587394333 KD Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587394335 KD Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587394337 KD Annotated Anodyne COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395115 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395125 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395127 KD Annotated Anodyne COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395129 KD Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395252 KD Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395255 KD Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395256 KD Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395257 KD Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395558 KD Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395559 KD Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395560 KD Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395561 KD Annotated Anodyne COC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395629 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395630 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395631 KD Annotated Anodyne COC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587395632 KD 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)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587403823 KD 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)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 ZINC000587403826 KD Annotated Anodyne COc1c2c(cc3occc13)OC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C[C@@]21CC(=O)c2cc(C)cc(N)c2O1 ZINC000587406418 KD Annotated Anodyne COc1c2c(cc3occc13)OC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C[C@]21CC(=O)c2cc(C)cc(N)c2O1 ZINC000587406420 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cc(C)cc(O)c2C(=O)c2c(O)cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc21 ZINC000587406604 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2cc(C)cc(O)c2C(=O)c2c(O)cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc21 ZINC000587406610 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587406705 KD Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587406713 KD Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587406955 KD Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587406958 KD Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=C(c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587407388 KD Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=C(c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587407391 KD Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587407640 KD Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587407641 KD Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587407642 KD Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587407643 KD Annotated Clean COc1c([C@](O)([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000587407834 KD Annotated Anodyne COc1c([C@@](O)([C@@H](O)[C@H](O)[C@H](O)C(=O)O)[C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000587407842 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2c(O)cc(C)cc2C(=O)c2cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c21 ZINC000587407955 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2c(O)cc(C)cc2C(=O)c2cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c21 ZINC000587407958 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(c2ccc(O)cc2)=COc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587408016 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(c2ccc(O)cc2)=COc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000587408020 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2c(O)cc(C)cc2C(=O)c2cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c21 ZINC000587408265 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2c(O)cc(C)cc2C(=O)c2cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c21 ZINC000587408270 KD Annotated Anodyne COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@]3(CC(=O)c4cc(C)cc(N)c4O3)c3c(O)cc(O)cc3O2)cc1O ZINC000587408274 KD Annotated Anodyne COc1c(O)cc(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)c3c(O)cc(O)cc3O2)cc1O ZINC000587408277 KD Annotated Anodyne CC(=O)O[C@@H]([C@@H]1CC(=O)c2cc(C)cc(N)c2O1)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OC(C)=O ZINC000587409069 KD Annotated Anodyne CC(=O)O[C@@H]([C@H]1CC(=O)c2cc(C)cc(N)c2O1)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OC(C)=O ZINC000587409072 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cc(C)cc(O)c2C(=O)c2c(O)cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc21 ZINC000587410287 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2cc(C)cc(O)c2C(=O)c2c(O)cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc21 ZINC000587410289 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 ZINC000587410569 KD Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 ZINC000587410570 KD Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(=O)[C@@H]4C(=O)N5[C@H](CN4C=C1C(=O)NCc1ccc(F)cc1F)OCC[C@H]5C)[C@@H](C2)C3=O ZINC000587425752 KD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)[C@H]4C(=O)N5[C@H](CN4C=C1C(=O)NCc1ccc(F)cc1F)OCC[C@H]5C)[C@@H](C2)C3=O ZINC000587425753 KD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H]4C(=O)N5[C@H](CN4C=C1C(=O)NCc1ccc(F)cc1F)OCC[C@H]5C)[C@@H](C2)C3=O ZINC000587425755 KD Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(=O)[C@H]4C(=O)N5[C@H](CN4C=C1C(=O)NCc1ccc(F)cc1F)OCC[C@H]5C)[C@@H](C2)C3=O ZINC000587425756 KD Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(=O)N(C)C(C(C)(C)NC(=O)c4nnc(C)o4)=N[C@@H]1C(=O)NCc1ccc(F)cc1)[C@@H](C2)C3=O ZINC000587427583 KD Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(=O)N(C)C(C(C)(C)NC(=O)c4nnc(C)o4)=N[C@H]1C(=O)NCc1ccc(F)cc1)[C@@H](C2)C3=O ZINC000587427592 KD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)N(C)C(C(C)(C)NC(=O)c4nnc(C)o4)=N[C@@H]1C(=O)NCc1ccc(F)cc1)[C@@H](C2)C3=O ZINC000587427593 KD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)N(C)C(C(C)(C)NC(=O)c4nnc(C)o4)=N[C@H]1C(=O)NCc1ccc(F)cc1)[C@@H](C2)C3=O ZINC000587427594 KD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(=O)C(C(=O)NCc4ccc(F)cc4F)=CN4C[C@@H]5OCC[C@@H](C)N5C(=O)[C@H]41)[C@@H](C2)C3=O ZINC000587427757 KD Annotated Mild COc1cc2c3c(c1)O[C@]1(C(=O)C(C(=O)NCc4ccc(F)cc4F)=CN4C[C@@H]5OCC[C@@H](C)N5C(=O)[C@@H]41)[C@@H](C2)C3=O ZINC000587427760 KD Annotated Mild COc1cc2c3c(c1)O[C@@]1(C(=O)C(C(=O)NCc4ccc(F)cc4F)=CN4C[C@@H]5OCC[C@@H](C)N5C(=O)[C@@H]41)[C@@H](C2)C3=O ZINC000587427763 KD Annotated Mild COc1cc2c3c(c1)O[C@@]1(C(=O)C(C(=O)NCc4ccc(F)cc4F)=CN4C[C@@H]5OCC[C@@H](C)N5C(=O)[C@H]41)[C@@H](C2)C3=O ZINC000587427765 KD Annotated Mild 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](C)O1)C[C@](O)(C(=O)CO)C5)[C@@H](C2)C3=O ZINC000587431545 KD 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](C)O1)C[C@](O)(C(=O)CO)C5)[C@@H](C2)C3=O ZINC000587431546 KD Annotated Anodyne COc1cc2c3c(c1)O[C@](C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1)([C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O)[C@@H](C2)C3=O ZINC000587432330 KD Annotated Clean COc1cc2c3c(c1)O[C@@](C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1)([C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O)[C@@H](C2)C3=O ZINC000587432334 KD 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](C)O4)C1)C(=O)c1c(OC)cccc1C5=O)[C@@H](C2)C3=O ZINC000587433295 KD 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](C)O4)C1)C(=O)c1c(OC)cccc1C5=O)[C@@H](C2)C3=O ZINC000587433296 KD Annotated Clean 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](C)O1)[C@@H](C2)C3=O ZINC000587433981 KD 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](C)O1)[C@@H](C2)C3=O ZINC000587433982 KD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C[C@@H]4[C@@H]([C@@H](C)O)C(=O)N4[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H](C2)C3=O ZINC000587434391 KD Annotated Bother COc1cc2c3c(c1)O[C@]1(C[C@@H]4[C@H]([C@H](C)O)C(=O)N4[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H](C2)C3=O ZINC000587434394 KD Annotated Bother COc1cc2c3c(c1)O[C@]1(C[C@@H]4[C@H]([C@@H](C)O)C(=O)N4[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H](C2)C3=O ZINC000587434396 KD Annotated Bother COc1cc2c3c(c1)O[C@]1(C[C@@H]4[C@@H]([C@@H](C)O)C(=O)N4[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H](C2)C3=O ZINC000587434397 KD Annotated Bother COc1cc2c3c(c1)O[C@]1(C[C@@H]4[C@H]([C@H](C)O)C(=O)N4[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H](C2)C3=O ZINC000587434398 KD Annotated Bother COc1cc2c3c(c1)O[C@]1(C[C@@H]4[C@H]([C@@H](C)O)C(=O)N4[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H](C2)C3=O ZINC000587434399 KD Annotated Bother COc1cc2c3c(c1)O[C@@]1(C[C@@H]4[C@@H]([C@@H](C)O)C(=O)N4[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H](C2)C3=O ZINC000587434400 KD Annotated Bother COc1cc2c3c(c1)O[C@@]1(C[C@@H]4[C@@H]([C@@H](C)O)C(=O)N4[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H](C2)C3=O ZINC000587434401 KD Annotated Bother COC(=O)c1nnn(C[C@@]2(c3ccc4c(c3)OCO4)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C(=O)OC ZINC000587434770 KD Annotated Anodyne COC(=O)c1nnn(C[C@]2(c3ccc4c(c3)OCO4)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C(=O)OC ZINC000587434819 KD Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587436887 KD Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587436888 KD Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587436889 KD Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587436890 KD Annotated Anodyne COC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587438042 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587438064 KD Annotated Anodyne COC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587438066 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587438068 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587438208 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587438217 KD Annotated Anodyne COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587438218 KD Annotated Anodyne COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587438298 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587438901 KD Annotated Anodyne COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587438902 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587438903 KD Annotated Anodyne COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587438904 KD Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587439311 KD Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587439314 KD Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587439315 KD Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587439317 KD Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587440052 KD Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587440055 KD Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587440057 KD Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 ZINC000587440060 KD Annotated Anodyne COc1cc2c3c(c1)O[C@@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@@H](C2)C3=O ZINC000587442120 KD Annotated Anodyne COc1cc2c3c(c1)O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@@H](C2)C3=O ZINC000587442124 KD Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=C(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587448046 KD Annotated Clean COc1cc2c3c(c1)O[C@]1(C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=C(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587448053 KD Annotated Clean COc1cc2c3c(c1)O[C@@]1(C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=C(c4cc(O)c(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587448726 KD Annotated Clean COc1cc2c3c(c1)O[C@]1(C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=C(c4cc(O)c(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587448731 KD Annotated Clean COc1cc2c3c(c1)O[C@@]1(c4cc(C)cc(O)c4C(=O)c4c(O)cc(O[C@@H]5OC[C@](O)(CO)[C@H]5O)cc41)[C@@H](C2)C3=O ZINC000587449297 KD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4cc(C)cc(O)c4C(=O)c4c(O)cc(O[C@@H]5OC[C@](O)(CO)[C@H]5O)cc41)[C@@H](C2)C3=O ZINC000587449299 KD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4c(O)cc(C)cc4C(=O)c4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c41)[C@@H](C2)C3=O ZINC000587449398 KD Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4c(O)cc(C)cc4C(=O)c4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c41)[C@@H](C2)C3=O ZINC000587449401 KD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(c4ccc(O)cc4)=COc4c1ccc(O)c4[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C2)C3=O ZINC000587450953 KD Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(c4ccc(O)cc4)=COc4c1ccc(O)c4[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C2)C3=O ZINC000587450955 KD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=C(c4cc(O)c(OC)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587451461 KD Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=C(c4cc(O)c(OC)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587451484 KD Annotated Anodyne COc1cc2c3c(c1)O[C@@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OC(C)=O)[C@@H](C2)C3=O ZINC000587452314 KD Annotated Anodyne COc1cc2c3c(c1)O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OC(C)=O)[C@@H](C2)C3=O ZINC000587452718 KD Annotated Anodyne COc1cc2c3c(c1)O[C@@H]([C@@](O)(c1cc(O)c4c(=O)cc(-c5ccccc5)oc4c1OC)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)[C@@H](C2)C3=O ZINC000587452737 KD Annotated Anodyne COc1cc2c3c(c1)O[C@H]([C@@](O)(c1cc(O)c4c(=O)cc(-c5ccccc5)oc4c1OC)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)[C@@H](C2)C3=O ZINC000587452741 KD Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(c4ccc(O)cc4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587452867 KD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(c4ccc(O)cc4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587452872 KD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(C(O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587453355 KD Annotated Clean COc1cc2c3c(c1)O[C@@]1(C(O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587453363 KD Annotated Clean COc1cc2c3c(c1)O[C@]1(c4cc(C)cc(O)c4C(=O)c4c(O)cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc41)[C@@H](C2)C3=O ZINC000587454567 KD Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4cc(C)cc(O)c4C(=O)c4c(O)cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc41)[C@@H](C2)C3=O ZINC000587454570 KD Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4c(O)cc(C)cc4C(=O)c4cc(O[C@@H]5OC[C@](O)(CO)[C@H]5O)cc(O)c41)[C@@H](C2)C3=O ZINC000587454656 KD Annotated Anodyne COc1cc2c3c(c1)O[C@]1(c4c(O)cc(C)cc4C(=O)c4cc(O[C@@H]5OC[C@](O)(CO)[C@H]5O)cc(O)c41)[C@@H](C2)C3=O ZINC000587454657 KD Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(C(O[C@H]4OC[C@@H](O)[C@H](O)[C@H]4O)=C(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587455514 KD Annotated Clean COc1cc2c3c(c1)O[C@@]1(C(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)=C(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587455516 KD Annotated Clean COc1cc2c3c(c1)O[C@]1(C(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)=C(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587455518 KD Annotated Clean COc1cc2c3c(c1)O[C@]1(C(O[C@H]4OC[C@@H](O)[C@H](O)[C@H]4O)=C(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c41)[C@@H](C2)C3=O ZINC000587455522 KD Annotated Clean CCCc1c(O)ccc2c1O[C@@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)cc1)CC2=O ZINC000587472164 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)cc1)CC2=O ZINC000587472165 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)CC2=O ZINC000587479258 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)CC2=O ZINC000587479269 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(c2ccc(OC)cc2)=COc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 ZINC000587481003 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(c2ccc(OC)cc2)=COc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 ZINC000587481031 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587481335 KD Annotated Clean CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587481340 KD Annotated Clean CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H](C(=O)OC)C[C@]2(C(=O)OC)C[C@@]1(C(=O)OC)C[C@H](C(=O)OC)C2=O ZINC000587482565 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@H](C(=O)OC)C[C@]2(C(=O)OC)C[C@@]1(C(=O)OC)C[C@H](C(=O)OC)C2=O ZINC000587482574 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@H](C(=O)OC)C[C@]2(C(=O)OC)C[C@@]1(C(=O)OC)C[C@@H](C(=O)OC)C2=O ZINC000587482589 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H](C(=O)OC)C[C@]2(C(=O)OC)C[C@@]1(C(=O)OC)C[C@@H](C(=O)OC)C2=O ZINC000587482596 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCNC(=O)[C@@H]3CC(=O)OC)nc3ccccn3c1=O)CC2=O ZINC000587482782 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1c(N3CCNC(=O)[C@@H]3CC(=O)OC)nc3ccccn3c1=O)CC2=O ZINC000587482788 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@H](c1c(N3CCNC(=O)[C@H]3CC(=O)OC)nc3ccccn3c1=O)CC2=O ZINC000587482791 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCNC(=O)[C@H]3CC(=O)OC)nc3ccccn3c1=O)CC2=O ZINC000587482794 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cc(O)c(O)cc2Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21 ZINC000587483892 KD Annotated Clean CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc(O)c(O)cc2Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21 ZINC000587483903 KD Annotated Clean CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2c(cc(O)c(C(=O)O)c2C)C(=O)c2c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21 ZINC000587484912 KD Annotated Clean CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(cc(O)c(C(=O)O)c2C)C(=O)c2c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21 ZINC000587484920 KD Annotated Clean CCCc1c(O)ccc2c1O[C@@](c1ccc(O)cc1)(c1c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O)CC2=O ZINC000587485027 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@](c1ccc(O)cc1)(c1c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O)CC2=O ZINC000587485029 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cc(O)c(C(=O)O)c(C)c2C(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c21 ZINC000587487998 KD Annotated Clean CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc(O)c(C(=O)O)c(C)c2C(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c21 ZINC000587488003 KD Annotated Clean CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587488830 KD Annotated Clean CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000587488833 KD Annotated Clean CCCc1c(O)ccc2c1O[C@H]([C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@@H](C=O)n1cnc3c(O)ncnc31)CC2=O ZINC000587489659 KD Annotated Mild CCCc1c(O)ccc2c1O[C@H]([C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@H](C=O)n1cnc3c(O)ncnc31)CC2=O ZINC000587489666 KD Annotated Mild CCCc1c(O)ccc2c1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OC(C)=O)CC2=O ZINC000587490404 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OC(C)=O)CC2=O ZINC000587490419 KD Annotated Anodyne CCCc1c(O)ccc2c1O[C@H]([C@H](O[C@H](C=O)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)n1cnc3c(O)ncnc31)CC2=O ZINC000587490658 KD Annotated Mild COC(=O)[C@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 ZINC000587524271 KD Annotated Anodyne COC(=O)[C@@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)C1=O ZINC000587524272 KD Annotated Anodyne COC(=O)[C@@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)C1=O ZINC000587524273 KD Annotated Anodyne COC(=O)[C@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 ZINC000587524274 KD Annotated Anodyne O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1cc(O)c(O)cc1Oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000587529448 KD Annotated Clean O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1cc(O)c(O)cc1Oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000587529452 KD Annotated Clean O=C1C[C@@](c2ccc(O)cc2)(c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)Oc2c1ccc1c2CCCC1 ZINC000587529932 KD Annotated Anodyne O=C1C[C@](c2ccc(O)cc2)(c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)Oc2c1ccc1c2CCCC1 ZINC000587529934 KD Annotated Anodyne Cc1c(C(=O)O)c(O)cc2c1[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587532470 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587532474 KD Annotated Clean O=C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@@H]([C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3)n1cnc2c(O)ncnc21 ZINC000587532834 KD Annotated Mild O=C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@H]([C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3)n1cnc2c(O)ncnc21 ZINC000587532840 KD Annotated Mild O=C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@H]([C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)n1cnc2c(O)ncnc21 ZINC000587532842 KD Annotated Mild O=C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@@H]([C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)n1cnc2c(O)ncnc21 ZINC000587532845 KD Annotated Mild Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587533244 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587533249 KD Annotated Clean COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)cc1 ZINC000587533368 KD Annotated Anodyne COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)cc1 ZINC000587533384 KD Annotated Anodyne O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587533475 KD Annotated Clean O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587533476 KD Annotated Clean O=C[C@H](O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3)n1cnc2c(O)ncnc21 ZINC000587533853 KD Annotated Mild O=C[C@H](O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)n1cnc2c(O)ncnc21 ZINC000587533854 KD Annotated Mild O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587534358 KD Annotated Clean O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587534359 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(c3ccc4c(O)nc(O)nc4n3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000587555503 KD Annotated Clean C[C@]12CC[C@@H]3[C@@H](CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@H]1CC[C@@H]2O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587562450 KD Annotated Anodyne C[C@]12CC[C@H]3[C@@H](CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@H]1CC[C@@H]2O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587562451 KD Annotated Anodyne C[C@@]12Cc3cc4c(O)nc(O)nc4nc3C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H]12 ZINC000587562452 KD Annotated Anodyne C[C@@]12Cc3cc4c(O)nc(O)nc4nc3C=C1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H]12 ZINC000587562453 KD Annotated Anodyne C[C@]12CC[C@@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)CC1=CC[C@H]1[C@@H]2CC[C@@]2(C)c3nc4nc(O)nc(O)c4cc3C[C@@H]12 ZINC000587562471 KD Annotated Anodyne C[C@]12CC[C@H]3[C@H](CC=C4C[C@H](O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1Cc1cc3c(O)nc(O)nc3nc12 ZINC000587562472 KD Annotated Anodyne C[C@]12CC[C@H]3[C@H](CC=C4C[C@H](O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@@H]1Cc1cc3c(O)nc(O)nc3nc12 ZINC000587562473 KD Annotated Anodyne C[C@]12CC[C@@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)CC1=CC[C@H]1[C@@H]2CC[C@@]2(C)c3nc4nc(O)nc(O)c4cc3C[C@H]12 ZINC000587562474 KD Annotated Anodyne Cn1c(=O)n(C)c(=O)n(C[C@@]2(c3ccc4c(c3)CCC4)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1=O ZINC000587584113 KD Annotated Anodyne Cn1c(=O)n(C)c(=O)n(C[C@@]2(c3ccc4c(c3)CCC4)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1=O ZINC000587584125 KD Annotated Anodyne Cn1c(=O)n(C)c(=O)n(C[C@]2(c3ccc4c(c3)CCC4)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1=O ZINC000587584127 KD Annotated Anodyne Cn1c(=O)n(C)c(=O)n(C[C@]2(c3ccc4c(c3)CCC4)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1=O ZINC000587584128 KD Annotated Anodyne COC(=O)[C@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587592164 KD Annotated Anodyne COC(=O)[C@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 ZINC000587592165 KD Annotated Anodyne COC(=O)[C@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587592166 KD Annotated Anodyne COC(=O)[C@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 ZINC000587592167 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587592896 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587592902 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587592904 KD Annotated Anodyne COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587592907 KD Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587605075 KD Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587605079 KD Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587605080 KD Annotated Anodyne C[C@]1(c2ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587605082 KD Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587605621 KD Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587605640 KD Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587605642 KD Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587605644 KD Annotated Anodyne O=C(O)[C@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587605695 KD Annotated Clean O=C(O)[C@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587605706 KD Annotated Clean O=C(O)[C@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587605711 KD Annotated Clean O=C(O)[C@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587605715 KD Annotated Clean O=C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@H]([C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)n1cnc2c(O)ncnc21 ZINC000587606021 KD Annotated Mild O=C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@H]([C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)n1cnc2c(O)ncnc21 ZINC000587606022 KD Annotated Mild O=C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@H]([C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)n1cnc2c(O)ncnc21 ZINC000587606023 KD Annotated Mild O=C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@H]([C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)n1cnc2c(O)ncnc21 ZINC000587606024 KD Annotated Mild C[C@]1(c2cccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587606043 KD Annotated Anodyne C[C@]1(c2cccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587606044 KD Annotated Anodyne C[C@]1(c2cccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587606045 KD Annotated Anodyne C[C@]1(c2cccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587606046 KD Annotated Anodyne O=C[C@H](O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)n1cnc2c(O)ncnc21 ZINC000587606063 KD Annotated Mild O=C[C@H](O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)n1cnc2c(O)ncnc21 ZINC000587606064 KD Annotated Mild O=C[C@H](O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)n1cnc2c(O)ncnc21 ZINC000587606065 KD Annotated Mild O=C[C@H](O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)n1cnc2c(O)ncnc21 ZINC000587606066 KD Annotated Mild O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587607494 KD Annotated Clean O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587607497 KD Annotated Clean O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587607500 KD Annotated Clean O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000587607503 KD Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O ZINC000587607546 KD Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O ZINC000587607552 KD Annotated Anodyne O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O ZINC000587607554 KD Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O ZINC000587607557 KD Annotated Anodyne COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1 ZINC000587607628 KD Annotated Anodyne COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1 ZINC000587607629 KD Annotated Anodyne COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1 ZINC000587607631 KD Annotated Anodyne COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1 ZINC000587607632 KD Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1cc(O)c(O)cc1Oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000587607683 KD Annotated Clean O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12c1cc(O)c(O)cc1Oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000587607685 KD Annotated Clean O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12c1cc(O)c(O)cc1Oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000587607686 KD Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1cc(O)c(O)cc1Oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000587607687 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587608425 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587608427 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587608430 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587608433 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587613969 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587613973 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 ZINC000587613977 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 ZINC000587613980 KD Annotated Clean COCCn1cnc2c1c(=O)n(CC(=O)n1ncc3ccc(Cl)cc3c1=O)c(=O)n2Cc1ccccc1 ZINC000587653620 KD Annotated Anodyne CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](O)[C@@H](O)C(=O)NN)c(=O)c3ccccc23)c(O)c1 ZINC000587662651 KD Annotated Reactive CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](O)[C@H](O)C(=O)NN)c(=O)c3ccccc23)c(O)c1 ZINC000587662652 KD Annotated Reactive CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](O)[C@@H](O)C(=O)NN)c(=O)c3ccccc23)c(O)c1 ZINC000587662653 KD Annotated Reactive CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](O)[C@H](O)C(=O)NN)c(=O)c3ccccc23)c(O)c1 ZINC000587662654 KD Annotated Reactive CCN(CC)c1ccc(-c2nn(C(=O)C[C@@H](C(=O)NN)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 ZINC000587666515 KD Annotated Reactive CCN(CC)c1ccc(-c2nn(C(=O)C[C@H](C(=O)NN)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 ZINC000587666516 KD Annotated Reactive CCN(CC)c1ccc(-c2nn(C(=O)[C@H](CC(=O)NN)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 ZINC000587667152 KD Annotated Reactive CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](CC(=O)NN)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 ZINC000587667153 KD Annotated Reactive CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CN(S(C)(=O)=O)CCO3)c(=O)c3ccccc23)c(O)c1 ZINC000587667236 KD Annotated Anodyne CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CN(S(C)(=O)=O)CCO3)c(=O)c3ccccc23)c(O)c1 ZINC000587667437 KD Annotated Anodyne CCOc1ccc(-c2nn(C(=O)C[C@@H](C(=O)NN)N3CCOCC3)c(=O)c3ccccc23)cc1OCC ZINC000587668736 KD Annotated Reactive CCOc1ccc(-c2nn(C(=O)C[C@H](C(=O)NN)N3CCOCC3)c(=O)c3ccccc23)cc1OCC ZINC000587668902 KD Annotated Reactive CCOc1ccc(-c2nn(C(=O)[C@H](CC(=O)NN)N3CCOCC3)c(=O)c3ccccc23)cc1OCC ZINC000587670212 KD Annotated Reactive CCOc1ccc(-c2nn(C(=O)[C@@H](CC(=O)NN)N3CCOCC3)c(=O)c3ccccc23)cc1OCC ZINC000587670214 KD Annotated Reactive CCN(CC)c1ccc(-c2nn(C(=O)CSc3nn(C)c(=O)n(C)c3=O)c(=O)c3ccccc23)c(O)c1 ZINC000587670651 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cccc1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@@H]12 ZINC000587739375 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cccc1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@H]12 ZINC000587739384 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cccc1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@@H]12 ZINC000587739385 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cccc1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@H]12 ZINC000587739386 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cccc1[C@@](C)(O)[C@H]1C[C@H]3[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@@H]12 ZINC000587752175 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cccc1[C@@](C)(O)[C@H]1C[C@H]3[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@H]12 ZINC000587752176 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cccc1[C@@](C)(O)[C@H]1C[C@H]3[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@H]12 ZINC000587752177 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1c(O)cccc1[C@@](C)(O)[C@H]1C[C@H]3[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@@H]12 ZINC000587752178 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H]1C(=O)c3c(O)cccc3C[C@H]1C[C@H]1[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@]12O ZINC000587752227 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1C(=O)c3c(O)cccc3C[C@H]1C[C@H]1[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@]12O ZINC000587752228 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1C(=O)c3c(O)cccc3C[C@H]1C[C@H]1[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@]12O ZINC000587752229 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H]1C(=O)c3c(O)cccc3C[C@H]1C[C@H]1[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@]12O ZINC000587752230 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C[C@H]3[C@H](C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@@]12O ZINC000587752716 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C[C@H]3[C@H](C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@@]12O ZINC000587752721 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C[C@H]3[C@@H](C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@@]12O ZINC000587752726 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C[C@H]3[C@@H](C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@@]12O ZINC000587752729 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cccc1[C@@](C)(O)[C@H]1C[C@H]3[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@H]12 ZINC000587753103 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cccc1[C@@](C)(O)[C@H]1C[C@H]3[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@@H]12 ZINC000587753108 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cccc1[C@@](C)(O)[C@H]1C[C@H]3[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@H]12 ZINC000587753112 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cccc1[C@@](C)(O)[C@H]1C[C@H]3[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@@H]12 ZINC000587753117 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C[C@H]3[C@@H](C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@@]12O ZINC000587754242 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C[C@H]3[C@H](C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@@]12O ZINC000587754245 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C[C@H]3[C@@H](C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@@]12O ZINC000587754251 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C[C@H]3[C@H](C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@@]12O ZINC000587754257 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1C(=O)c3c(O)cccc3[C@@](C)(O)[C@H]1C[C@H]1[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@]12O ZINC000587754262 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1C(=O)c3c(O)cccc3[C@@](C)(O)[C@H]1C[C@H]1[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@]12O ZINC000587754267 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H]1C(=O)c3c(O)cccc3[C@@](C)(O)[C@H]1C[C@H]1[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@]12O ZINC000587754272 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H]1C(=O)c3c(O)cccc3[C@@](C)(O)[C@H]1C[C@H]1[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@]12O ZINC000587754278 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H]1C(=O)c3c(O)cccc3C[C@H]1C[C@H]1[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@]12O ZINC000587754759 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H]1C(=O)c3c(O)cccc3C[C@H]1C[C@H]1[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@]12O ZINC000587754763 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1C(=O)c3c(O)cccc3C[C@H]1C[C@H]1[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@]12O ZINC000587754767 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1C(=O)c3c(O)cccc3C[C@H]1C[C@H]1[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@]12O ZINC000587754771 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C[C@@H]3Cc4cccc(O)c4C(=O)[C@@H]3C(=O)[C@@]12O ZINC000587754865 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C[C@@H]3Cc4cccc(O)c4C(=O)[C@@H]3C(=O)[C@@]12O ZINC000587754866 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C[C@@H]3Cc4cccc(O)c4C(=O)[C@H]3C(=O)[C@@]12O ZINC000587754867 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C[C@@H]3Cc4cccc(O)c4C(=O)[C@H]3C(=O)[C@@]12O ZINC000587754868 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C[C@@H]3Cc4cccc(O)c4C(=O)[C@@H]3C(=O)[C@@]12O ZINC000587755136 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C[C@@H]3Cc4cccc(O)c4C(=O)[C@H]3C(=O)[C@@]12O ZINC000587755139 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C[C@@H]3Cc4cccc(O)c4C(=O)[C@@H]3C(=O)[C@@]12O ZINC000587755141 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C[C@@H]3Cc4cccc(O)c4C(=O)[C@H]3C(=O)[C@@]12O ZINC000587755142 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H](N(C)C)[C@@H]1C[C@@H]3Cc4cccc(O)c4C(=O)[C@H]3C(=O)[C@]1(O)C(=O)[C@@H]2C(N)=O ZINC000587755147 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H](C(N)=O)C(=O)[C@@]1(O)C(=O)[C@H]3C(=O)c4c(O)cccc4C[C@H]3C[C@H]1[C@@H]2N(C)C ZINC000587755148 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H](C(N)=O)C(=O)[C@@]1(O)C(=O)[C@@H]3C(=O)c4c(O)cccc4C[C@H]3C[C@H]1[C@@H]2N(C)C ZINC000587755149 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H](N(C)C)[C@@H]1C[C@@H]3Cc4cccc(O)c4C(=O)[C@@H]3C(=O)[C@]1(O)C(=O)[C@@H]2C(N)=O ZINC000587755150 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H](C(N)=O)C(=O)[C@@]1(O)C(=O)[C@@H]3C(=O)c4c(O)cccc4C[C@H]3C[C@H]1[C@@H]2N(C)C ZINC000587755435 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H](N(C)C)[C@@H]1C[C@@H]3Cc4cccc(O)c4C(=O)[C@@H]3C(=O)[C@]1(O)C(=O)[C@@H]2C(N)=O ZINC000587755436 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H](N(C)C)[C@@H]1C[C@@H]3Cc4cccc(O)c4C(=O)[C@H]3C(=O)[C@]1(O)C(=O)[C@@H]2C(N)=O ZINC000587755437 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H](C(N)=O)C(=O)[C@@]1(O)C(=O)[C@H]3C(=O)c4c(O)cccc4C[C@H]3C[C@H]1[C@@H]2N(C)C ZINC000587755438 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H](N(C)C)[C@@H]1C[C@H]3[C@H](C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)[C@@H]2C(N)=O ZINC000587755475 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H](N(C)C)[C@@H]1C[C@H]3[C@@H](C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)[C@@H]2C(N)=O ZINC000587755476 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H](C(N)=O)C(=O)[C@@]1(O)C(=O)[C@@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]1[C@@H]2N(C)C ZINC000587755716 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H](C(N)=O)C(=O)[C@@]1(O)C(=O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]1[C@@H]2N(C)C ZINC000587755720 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1C(=O)c3c(O)cccc3[C@@](C)(O)[C@H]1C[C@H]1[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@]12O ZINC000587755752 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H]1C(=O)c3c(O)cccc3[C@@](C)(O)[C@H]1C[C@H]1[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@]12O ZINC000587755756 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H]1C(=O)c3c(O)cccc3[C@@](C)(O)[C@H]1C[C@H]1[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@]12O ZINC000587755760 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1C(=O)c3c(O)cccc3[C@@](C)(O)[C@H]1C[C@H]1[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@]12O ZINC000587755763 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H](N(C)C)[C@@H]1C[C@H]3[C@@H](C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)[C@@H]2C(N)=O ZINC000587758516 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H](C(N)=O)C(=O)[C@@]1(O)C(=O)[C@@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]1[C@@H]2N(C)C ZINC000587758519 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H](C(N)=O)C(=O)[C@@]1(O)C(=O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]1[C@@H]2N(C)C ZINC000587758523 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H](N(C)C)[C@@H]1C[C@H]3[C@H](C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)[C@@H]2C(N)=O ZINC000587758526 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cccc1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@@H]12 ZINC000587758834 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cccc1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@@H]12 ZINC000587758841 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cccc1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@H]12 ZINC000587758846 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1c(O)cccc1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@H]12 ZINC000587758852 KD Annotated Clean CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(N)[C@]34N[C@@H](C)Cc3cc(Br)c(F)cc34)N1C[C@@H]1N[C@@H]12 ZINC000587788766 KD Annotated Mild CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(N)[C@]34N[C@H](C)Cc3cc(Br)c(F)cc34)N1C[C@@H]1N[C@@H]12 ZINC000587788772 KD Annotated Mild CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(N)[C@@]34N[C@@H](C)Cc3cc(Br)c(F)cc34)N1C[C@@H]1N[C@@H]12 ZINC000587788773 KD Annotated Mild CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(N)[C@@]34N[C@H](C)Cc3cc(Br)c(F)cc34)N1C[C@@H]1N[C@@H]12 ZINC000587788774 KD Annotated Mild CO[C@@]12[C@H](COC(=N)O)C3=C(N1C[C@@H]1N[C@@H]12)[C@@]1(N[C@@H](C)Cc2ccc(F)c(Br)c21)C(C)=C(N)C3=O ZINC000587789116 KD Annotated Mild CO[C@@]12[C@H](COC(=N)O)C3=C(N1C[C@@H]1N[C@@H]12)[C@@]1(N[C@H](C)Cc2ccc(F)c(Br)c21)C(C)=C(N)C3=O ZINC000587789117 KD Annotated Mild CO[C@@]12[C@H](COC(=N)O)C3=C(N1C[C@@H]1N[C@@H]12)[C@]1(N[C@@H](C)Cc2ccc(F)c(Br)c21)C(C)=C(N)C3=O ZINC000587789120 KD Annotated Mild CO[C@@]12[C@H](COC(=N)O)C3=C(N1C[C@@H]1N[C@@H]12)[C@]1(N[C@H](C)Cc2ccc(F)c(Br)c21)C(C)=C(N)C3=O ZINC000587789123 KD Annotated Mild CO[C@@]12[C@H](COC(=N)O)C3=C(N1C[C@@H]1N[C@@H]12)[C@]1(N[C@@H](C)Cc2cc(Br)c(F)cc21)C(C)=C(N)C3=O ZINC000587790611 KD Annotated Mild CO[C@@]12[C@H](COC(=N)O)C3=C(N1C[C@@H]1N[C@@H]12)[C@@]1(N[C@@H](C)Cc2cc(Br)c(F)cc21)C(C)=C(N)C3=O ZINC000587790612 KD Annotated Mild CO[C@@]12[C@H](COC(=N)O)C3=C(N1C[C@@H]1N[C@@H]12)[C@]1(N[C@H](C)Cc2cc(Br)c(F)cc21)C(C)=C(N)C3=O ZINC000587790613 KD Annotated Mild CO[C@@]12[C@H](COC(=N)O)C3=C(N1C[C@@H]1N[C@@H]12)[C@@]1(N[C@H](C)Cc2cc(Br)c(F)cc21)C(C)=C(N)C3=O ZINC000587790614 KD Annotated Mild CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(N)[C@]34N[C@H](C)Cc3ccc(F)c(Br)c34)N1C[C@@H]1N[C@@H]12 ZINC000587794096 KD Annotated Mild CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(N)[C@@]34N[C@@H](C)Cc3ccc(F)c(Br)c34)N1C[C@@H]1N[C@@H]12 ZINC000587794100 KD Annotated Mild CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(N)[C@]34N[C@@H](C)Cc3ccc(F)c(Br)c34)N1C[C@@H]1N[C@@H]12 ZINC000587794103 KD Annotated Mild CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(N)[C@@]34N[C@H](C)Cc3ccc(F)c(Br)c34)N1C[C@@H]1N[C@@H]12 ZINC000587794107 KD Annotated Mild COC(=O)[C@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587807668 KD Annotated Anodyne COC(=O)[C@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587807703 KD Annotated Anodyne COC(=O)[C@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587807705 KD Annotated Anodyne COC(=O)[C@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587807708 KD Annotated Anodyne COC(=O)[C@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587808622 KD Annotated Anodyne COC(=O)[C@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587808624 KD Annotated Anodyne COC(=O)[C@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587808627 KD Annotated Anodyne COC(=O)[C@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)C2=O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587808630 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587836609 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587836610 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587836611 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587836612 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@]4(N[C@@H](C)Cc5ccc(F)c(Br)c54)[C@@H](O)[C@]3(CO)[C@]1(C)[C@]21CO1 ZINC000587837191 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@]4(N[C@H](C)Cc5ccc(F)c(Br)c54)[C@@H](O)[C@]3(CO)[C@]1(C)[C@]21CO1 ZINC000587837192 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@@]4(N[C@H](C)Cc5ccc(F)c(Br)c54)[C@@H](O)[C@]3(CO)[C@]1(C)[C@]21CO1 ZINC000587837193 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@@]4(N[C@@H](C)Cc5ccc(F)c(Br)c54)[C@@H](O)[C@]3(CO)[C@]1(C)[C@]21CO1 ZINC000587837194 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@]4(N[C@H](C)Cc5cc(Br)c(F)cc54)[C@@H](O)[C@]3(CO)[C@]1(C)[C@]21CO1 ZINC000587837439 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@@]4(N[C@@H](C)Cc5cc(Br)c(F)cc54)[C@@H](O)[C@]3(CO)[C@]1(C)[C@]21CO1 ZINC000587837440 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@]4(N[C@@H](C)Cc5cc(Br)c(F)cc54)[C@@H](O)[C@]3(CO)[C@]1(C)[C@]21CO1 ZINC000587837441 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@@]4(N[C@H](C)Cc5cc(Br)c(F)cc54)[C@@H](O)[C@]3(CO)[C@]1(C)[C@]21CO1 ZINC000587837442 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587837773 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587837774 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587837775 KD Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587837776 KD Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](c3ccc(O)c(O)c3)Oc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c32)N1 ZINC000587838083 KD Annotated Clean C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)C[C@]43N[C@H](C)Cc4cc(Br)c(F)cc43)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587838087 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](c3ccc(O)c(O)c3)Oc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c32)N1 ZINC000587838088 KD Annotated Clean C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)C[C@@]43N[C@H](C)Cc4cc(Br)c(F)cc43)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587838089 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1O[C@H]2c1ccc(O)cc1 ZINC000587838109 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1O[C@@H]2c1ccc(O)cc1 ZINC000587838121 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1O[C@H]2c1ccc(O)cc1 ZINC000587838123 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1O[C@@H]2c1ccc(O)cc1 ZINC000587838124 KD Annotated Anodyne C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](c3ccc(O)c(O)c3)Oc3cc(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)cc(O)c32)N1 ZINC000587838129 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)C[C@]43N[C@H](C)Cc4cc(Br)c(F)cc43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587838130 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](c3ccc(O)c(O)c3)Oc3cc(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)cc(O)c32)N1 ZINC000587838131 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)C[C@@]43N[C@H](C)Cc4cc(Br)c(F)cc43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587838132 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1c(O)cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O[C@H]2c1ccc(O)c(O)c1 ZINC000587838141 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c(O)cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O[C@@H]2c1ccc(O)c(O)c1 ZINC000587838142 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1c(O)cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O[C@@H]2c1ccc(O)c(O)c1 ZINC000587838143 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c(O)cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O[C@H]2c1ccc(O)c(O)c1 ZINC000587838144 KD Annotated Clean COc1ccc([C@@H]2C[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)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)cc3O2)cc1 ZINC000587838419 KD Annotated Clean COc1ccc([C@@H]2C[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)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)cc3O2)cc1 ZINC000587838420 KD Annotated Clean COc1ccc([C@@H]2C[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)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)cc3O2)cc1 ZINC000587838421 KD Annotated Clean COc1ccc([C@@H]2C[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)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)cc3O2)cc1 ZINC000587838422 KD Annotated Clean COc1ccc([C@@H]2C[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000587838423 KD Annotated Clean COc1ccc([C@@H]2C[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000587838424 KD Annotated Clean COc1ccc([C@@H]2C[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000587838425 KD Annotated Clean COc1ccc([C@@H]2C[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000587838426 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)=C[C@@]43N[C@H](C)Cc4cc(Br)c(F)cc43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587838526 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)=C[C@]43N[C@H](C)Cc4cc(Br)c(F)cc43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587838528 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3ccc(O)cc3)Oc3cc(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)cc(O)c32)N1 ZINC000587838530 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3ccc(O)cc3)Oc3cc(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)cc(O)c32)N1 ZINC000587838531 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587838546 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587838559 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc2)N1 ZINC000587838665 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc2)N1 ZINC000587838666 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc2)N1 ZINC000587838667 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)O)cc2)N1 ZINC000587838668 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587838807 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587838808 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](c3c(O)cc(O)c4c3OC(c3ccc(O)cc3)=C[C@]43N[C@H](C)Cc4ccc(F)c(Br)c43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587838837 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3ccc(O)cc3)Oc3c([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(O)cc(O)c32)N1 ZINC000587838839 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](c3c(O)cc(O)c4c3OC(c3ccc(O)cc3)=C[C@@]43N[C@H](C)Cc4ccc(F)c(Br)c43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587838840 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3ccc(O)cc3)Oc3c([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(O)cc(O)c32)N1 ZINC000587838841 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 ZINC000587838890 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 ZINC000587838891 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 ZINC000587838892 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 ZINC000587838894 KD Annotated Clean COc1ccc(C2=C[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000587838930 KD Annotated Clean COc1ccc(C2=C[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000587838939 KD Annotated Clean COc1ccc(C2=C[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000587838940 KD Annotated Clean COc1ccc(C2=C[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000587838943 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1c(O)cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O[C@H]2c1ccc(O)c(O)c1 ZINC000587839188 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1c(O)cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O[C@H]2c1ccc(O)c(O)c1 ZINC000587839189 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1c(O)cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O[C@@H]2c1ccc(O)c(O)c1 ZINC000587839190 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1c(O)cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O[C@@H]2c1ccc(O)c(O)c1 ZINC000587839191 KD Annotated Clean C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587839228 KD Annotated Mild C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587839229 KD Annotated Mild C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587839230 KD Annotated Mild C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587839231 KD Annotated Mild COc1ccc(/C=C\[C@]2(c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1O ZINC000587839240 KD Annotated Clean COc1ccc(/C=C/[C@]2(c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1O ZINC000587839241 KD Annotated Clean COc1ccc(/C=C\[C@]2(c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1O ZINC000587839242 KD Annotated Clean COc1ccc(/C=C/[C@]2(c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1O ZINC000587839243 KD Annotated Clean COc1ccc(/C=C/[C@]2(c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1O ZINC000587839244 KD Annotated Clean COc1ccc(/C=C\[C@]2(c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1O ZINC000587839245 KD Annotated Clean COc1ccc(/C=C\[C@]2(c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1O ZINC000587839246 KD Annotated Clean COc1ccc(/C=C/[C@]2(c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1O ZINC000587839247 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](c3ccc(O)c(O)c3)Oc3cc(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)cc(O)c32)N1 ZINC000587839248 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)C[C@@]43N[C@H](C)Cc4ccc(F)c(Br)c43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587839249 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)C[C@]43N[C@H](C)Cc4ccc(F)c(Br)c43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587839250 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](c3ccc(O)c(O)c3)Oc3cc(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)cc(O)c32)N1 ZINC000587839251 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](c3c(O)cc4c(c3O)[C@]3(C=C(c5ccc(O)cc5)O4)N[C@H](C)Cc4ccc(F)c(Br)c43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587839308 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3ccc(O)cc3)Oc3cc(O)c([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(O)c32)N1 ZINC000587839310 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3ccc(O)cc3)Oc3cc(O)c([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(O)c32)N1 ZINC000587839312 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](c3c(O)cc4c(c3O)[C@@]3(C=C(c5ccc(O)cc5)O4)N[C@H](C)Cc4ccc(F)c(Br)c43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587839315 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587839598 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587839603 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587839607 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587839612 KD Annotated Clean COc1ccc([C@@H]2C[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)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)cc3O2)cc1O ZINC000587840060 KD Annotated Clean COc1ccc([C@@H]2C[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)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)cc3O2)cc1O ZINC000587840061 KD Annotated Clean COc1ccc([C@@H]2C[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)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)cc3O2)cc1O ZINC000587840062 KD Annotated Clean COc1ccc([C@@H]2C[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)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)cc3O2)cc1O ZINC000587840063 KD Annotated Clean COc1ccc([C@@H]2C[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000587840314 KD Annotated Clean COc1ccc([C@@H]2C[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000587840315 KD Annotated Clean COc1ccc([C@@H]2C[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000587840316 KD Annotated Clean COc1ccc([C@@H]2C[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000587840317 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)=C[C@]43N[C@H](C)Cc4ccc(F)c(Br)c43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587840323 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3ccc(O)cc3)Oc3cc(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)cc(O)c32)N1 ZINC000587840326 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)=C[C@@]43N[C@H](C)Cc4ccc(F)c(Br)c43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587840328 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3ccc(O)cc3)Oc3cc(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)cc(O)c32)N1 ZINC000587840332 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@H](c1ccc(O)cc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 ZINC000587840347 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@@H](c1ccc(O)cc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 ZINC000587840357 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@@H](c1ccc(O)cc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 ZINC000587840359 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@H](c1ccc(O)cc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 ZINC000587840362 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](c3ccc(O)c(O)c3)Oc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c32)N1 ZINC000587840363 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](c3ccc(O)c(O)c3)Oc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c32)N1 ZINC000587840364 KD Annotated Clean C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)C[C@]43N[C@H](C)Cc4ccc(F)c(Br)c43)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587840367 KD Annotated Clean C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)C[C@@]43N[C@H](C)Cc4ccc(F)c(Br)c43)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587840370 KD Annotated Clean COc1ccc([C@@H]2C[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 ZINC000587840700 KD Annotated Clean COc1ccc([C@@H]2C[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 ZINC000587840703 KD Annotated Clean COc1ccc([C@@H]2C[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 ZINC000587840706 KD Annotated Clean COc1ccc([C@@H]2C[C@@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 ZINC000587840709 KD Annotated Clean COc1ccc([C@@H]2C[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)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)cc3O2)cc1O ZINC000587840794 KD Annotated Clean COc1ccc([C@@H]2C[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)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)cc3O2)cc1O ZINC000587840795 KD Annotated Clean COc1ccc([C@@H]2C[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)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)cc3O2)cc1O ZINC000587840796 KD Annotated Clean COc1ccc([C@@H]2C[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)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)cc3O2)cc1O ZINC000587840797 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587840802 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587840803 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587840804 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587840805 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 ZINC000587840973 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 ZINC000587840975 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@@H](c1ccc(O)c(O)c1)Oc1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 ZINC000587840978 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@H](c1ccc(O)c(O)c1)Oc1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 ZINC000587840981 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587841230 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587841231 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587841232 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587841233 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)=C(c1cc(O)c(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587841320 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)=C(c1cc(O)c(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587841323 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)=C(c1cc(O)c(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587841326 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)=C(c1cc(O)c(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587841328 KD Annotated Clean COc1ccc([C@@H]2C[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 ZINC000587841627 KD Annotated Clean COc1ccc([C@@H]2C[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 ZINC000587841630 KD Annotated Clean COc1ccc([C@@H]2C[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 ZINC000587841633 KD Annotated Clean COc1ccc([C@@H]2C[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 ZINC000587841634 KD Annotated Clean COc1ccc(C2=C[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000587841690 KD Annotated Clean COc1ccc(C2=C[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000587841691 KD Annotated Clean COc1ccc(C2=C[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000587841693 KD Annotated Clean COc1ccc(C2=C[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O ZINC000587841694 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1 ZINC000587841733 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1 ZINC000587841740 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1 ZINC000587841741 KD Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1 ZINC000587841742 KD Annotated Anodyne COc1ccc(CC[C@]2(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)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1O ZINC000587841801 KD Annotated Clean COc1ccc(CC[C@]2(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)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1O ZINC000587841804 KD Annotated Clean COc1ccc(CC[C@@]2(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)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1O ZINC000587841805 KD Annotated Clean COc1ccc(CC[C@@]2(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)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1O ZINC000587841806 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](c3c(O)cc4c(c3O)[C@@]3(C=C(c5ccc(O)cc5)O4)N[C@H](C)Cc4cc(Br)c(F)cc43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587842034 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](c3c(O)cc4c(c3O)[C@]3(C=C(c5ccc(O)cc5)O4)N[C@H](C)Cc4cc(Br)c(F)cc43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587842036 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3ccc(O)cc3)Oc3cc(O)c([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(O)c32)N1 ZINC000587842039 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3ccc(O)cc3)Oc3cc(O)c([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(O)c32)N1 ZINC000587842042 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1 ZINC000587842133 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1 ZINC000587842134 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1 ZINC000587842135 KD Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1 ZINC000587842136 KD Annotated Anodyne COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1 ZINC000587842958 KD Annotated Clean COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@]23N[C@H](C)Cc2ccc(F)c(Br)c23)cc1 ZINC000587842962 KD Annotated Clean COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@@]23N[C@H](C)Cc2ccc(F)c(Br)c23)cc1 ZINC000587842964 KD Annotated Clean COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1 ZINC000587842967 KD Annotated Clean COc1ccc([C@@H]2C[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)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)cc3O2)cc1 ZINC000587842988 KD Annotated Clean COc1ccc([C@@H]2C[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)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)cc3O2)cc1 ZINC000587842990 KD Annotated Clean COc1ccc([C@@H]2C[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)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)cc3O2)cc1 ZINC000587842992 KD Annotated Clean COc1ccc([C@@H]2C[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)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)cc3O2)cc1 ZINC000587842995 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3ccc(O)cc3)Oc3c([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(O)cc(O)c32)N1 ZINC000587843034 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](c3c(O)cc(O)c4c3OC(c3ccc(O)cc3)=C[C@]43N[C@H](C)Cc4cc(Br)c(F)cc43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587843037 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3ccc(O)cc3)Oc3c([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(O)cc(O)c32)N1 ZINC000587843040 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](c3c(O)cc(O)c4c3OC(c3ccc(O)cc3)=C[C@@]43N[C@H](C)Cc4cc(Br)c(F)cc43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587843043 KD Annotated Clean C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587843116 KD Annotated Mild C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587843118 KD Annotated Mild C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587843119 KD Annotated Mild C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587843120 KD Annotated Mild COc1ccc(CC[C@]2(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)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1O ZINC000587843528 KD Annotated Clean COc1ccc(CC[C@]2(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)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1O ZINC000587843532 KD Annotated Clean COc1ccc(CC[C@@]2(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)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1O ZINC000587843534 KD Annotated Clean COc1ccc(CC[C@@]2(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)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1O ZINC000587843535 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@H](c1ccc(O)cc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 ZINC000587844245 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@H](c1ccc(O)cc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 ZINC000587844246 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@@H](c1ccc(O)cc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 ZINC000587844247 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@@H](c1ccc(O)cc1)Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 ZINC000587844250 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587844346 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587844349 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587844612 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587844616 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587844702 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587844705 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587844709 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1)Oc1cc(O)cc(O)c12 ZINC000587844714 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@@H](c3ccc(O)cc3)C[C@]43N[C@H](C)Cc4ccc(F)c(Br)c43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587844763 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H](c3ccc(O)cc3)Oc3cc(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)cc(O)c32)N1 ZINC000587844770 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H](c3ccc(O)cc3)Oc3cc(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)cc(O)c32)N1 ZINC000587844772 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)C[C@]43N[C@H](C)Cc4ccc(F)c(Br)c43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587844775 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)C[C@@]43N[C@H](C)Cc4ccc(F)c(Br)c43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587844777 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@@H](c3ccc(O)cc3)C[C@@]43N[C@H](C)Cc4ccc(F)c(Br)c43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587844781 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)C[C@]43N[C@H](C)Cc4cc(Br)c(F)cc43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587845172 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@@H](c3ccc(O)cc3)C[C@@]43N[C@H](C)Cc4cc(Br)c(F)cc43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587845173 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)C[C@@]43N[C@H](C)Cc4cc(Br)c(F)cc43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587845174 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](c3ccc(O)cc3)Oc3cc(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)cc(O)c32)N1 ZINC000587845175 KD Annotated Clean C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@@H](c3ccc(O)cc3)C[C@]43N[C@H](C)Cc4cc(Br)c(F)cc43)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587845176 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](c3ccc(O)cc3)Oc3cc(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)cc(O)c32)N1 ZINC000587845177 KD Annotated Clean COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@]23N[C@H](C)Cc2cc(Br)c(F)cc23)cc1 ZINC000587845194 KD Annotated Clean COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1 ZINC000587845195 KD Annotated Clean COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1 ZINC000587845196 KD Annotated Clean COc1ccc(C2=COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3[C@@]23N[C@H](C)Cc2cc(Br)c(F)cc23)cc1 ZINC000587845197 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587845384 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587845402 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587845409 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587845415 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(O)cc2)(c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)N1 ZINC000587845977 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(O)cc2)(c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)N1 ZINC000587845987 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(O)cc2)(c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)N1 ZINC000587845988 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(O)cc2)(c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)N1 ZINC000587845989 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cc(O)c(O)cc1Oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000587847606 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cc(O)c(O)cc1Oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000587847622 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cc(O)c(O)cc1Oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000587847630 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cc(O)c(O)cc1Oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000587847637 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(O)cc2)(c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)N1 ZINC000587847793 KD Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(O)cc2)(c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)N1 ZINC000587847796 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(O)cc2)(c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)N1 ZINC000587847801 KD Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(O)cc2)(c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)N1 ZINC000587847809 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cc(O)c(O)cc1Oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000587849147 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cc(O)c(O)cc1Oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000587849150 KD Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cc(O)c(O)cc1Oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000587849153 KD Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cc(O)c(O)cc1Oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 ZINC000587849157 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587849774 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587849775 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587849776 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587849777 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587852242 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587852243 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587852244 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587852245 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587852314 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587852315 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587852316 KD Annotated Clean Cc1c(C(=O)O)c(O)cc2c1[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O ZINC000587852317 KD Annotated Clean NCCOCCOCCN1C(=O)C(Br)=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)C1=O ZINC000587890482 KD Annotated Mild CC(=O)OC[C@H]1O[C@@H](n2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(O)nc2=O)C[C@@H]1OC(C)=O ZINC000587891226 KD Annotated Mild COC(=O)c1ccc(-n2c(OCCOC(=O)CCC(=O)ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)c(O[C@H]2CCOC2)c1 ZINC000587925214 KD Annotated Mild COC(=O)c1ccc(-n2c(OCCOC(=O)CCC(=O)ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)c(O[C@@H]2CCOC2)c1 ZINC000587925218 KD Annotated Mild Nc1cccc(Br)c1-n1c(OCCOC(=O)CCC(=O)ON2C(=O)CCC2=O)ccc1ON1C(=O)CCC1=O ZINC000587934481 KD Annotated Mild Nc1c(Br)cccc1-n1c(OCCOC(=O)CCC(=O)ON2C(=O)CCC2=O)ccc1ON1C(=O)CCC1=O ZINC000587935024 KD Annotated Mild O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1cccc(Br)c1[N+](=O)[O-] ZINC000587935453 KD Annotated Mild CN1CCN(c2ccc(-n3c(OCCOC(=O)CCC(=O)ON4C(=O)CCC4=O)ccc3ON3C(=O)CCC3=O)cc2Br)CC1 ZINC000587937218 KD Annotated Mild CN1CCN(c2ccc(-n3c(ON4C(=O)CCC4=O)ccc3ON3C(=O)CCC3=O)cc2Br)CC1 ZINC000587937774 KD Annotated Anodyne CC1(C)COC(c2cccc(-n3c(OCCOC(=O)CCC(=O)ON4C(=O)CCC4=O)ccc3ON3C(=O)CCC3=O)c2)=N1 ZINC000587938050 KD Annotated Mild O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1cccc(-c2cccc(C(=O)O)n2)c1 ZINC000587938617 KD Annotated Mild O=C1CCC(=O)N1Oc1ccc(ON2C(=O)CCC2=O)n1-c1nn(-c2ncccn2)cc1Br ZINC000587938830 KD Annotated Anodyne O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1ccnc(Br)c1 ZINC000587939142 KD Annotated Mild CCOc1cc(-n2c(OCCOC(=O)CCC(=O)ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)c(Cl)cc1C(=O)O ZINC000587939464 KD Annotated Mild O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1NCc1ccccc1Br ZINC000587940586 KD Annotated Mild O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1cc(C(=O)O)ncc1Br ZINC000587941196 KD Annotated Mild Cc1ncc(-n2c(OCCOC(=O)CCC(=O)ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)nc1Br ZINC000587942188 KD Annotated Mild O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1cc2cnccc2c(Br)n1 ZINC000587942478 KD Annotated Mild Cc1cc(-n2c(OCCOC(=O)CCC(=O)ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)nn1Cc1ccccc1F ZINC000587945383 KD Annotated Mild O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1n[nH]c(-c2ccccc2F)n1 ZINC000587945718 KD Annotated Mild O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1nc(N2CCCCC2)ncc1F ZINC000587945808 KD Annotated Mild O=N[C@@H](COc1cc(F)cc(F)c1)n1c(OCCOC(=O)CCC(=O)ON2C(=O)CCC2=O)ccc1ON1C(=O)CCC1=O ZINC000587946272 KD Annotated Mild O=N[C@H](COc1cc(F)cc(F)c1)n1c(OCCOC(=O)CCC(=O)ON2C(=O)CCC2=O)ccc1ON1C(=O)CCC1=O ZINC000587946274 KD Annotated Mild O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1cnc(Cc2ccc(F)cc2)nc1 ZINC000587946419 KD Annotated Mild O=C(Nc1cccc(F)c1)c1cnc(S)nc1-n1c(ON2C(=O)CCC2=O)ccc1ON1C(=O)CCC1=O ZINC000587946496 KD Annotated Anodyne O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1nc(S)ncc1C(=O)Nc1cccc(F)c1 ZINC000587946887 KD Annotated Mild O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)C[C@H]1O ZINC000587948281 KD Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)C[C@H]1O ZINC000587948282 KD 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)C(F)(F)F)cc3[nH]2)C[C@H]1O ZINC000587948491 KD 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)C(F)(F)F)cc3[nH]2)C[C@H]1O ZINC000587948492 KD Annotated Clean CCCCNS(=O)(=O)c1ccc2nc([C@@]3(O)C[C@@H](O)[C@H](OC(=O)/C=C\c4ccc(O)c(O)c4)[C@H](O)C3)[nH]c2c1 ZINC000587948798 KD Annotated Clean CCCCNS(=O)(=O)c1ccc2nc([C@@]3(O)C[C@@H](O)[C@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](O)C3)[nH]c2c1 ZINC000587948799 KD Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc(-n4cccn4)c(F)cc3[nH]2)C[C@H]1O ZINC000587948800 KD Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3cc(-n4cccn4)c(F)cc3[nH]2)C[C@H]1O ZINC000587948801 KD Annotated Clean Cc1c(NS(=O)(=O)c2ccc3nc([C@@]4(O)C[C@@H](O)[C@H](OC(=O)/C=C/c5ccc(O)c(O)c5)[C@H](O)C4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587948810 KD Annotated Clean Cc1c(NS(=O)(=O)c2ccc3nc([C@@]4(O)C[C@@H](O)[C@H](OC(=O)/C=C\c5ccc(O)c(O)c5)[C@H](O)C4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587948811 KD Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)C[C@H]1O ZINC000587949544 KD Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)C[C@H]1O ZINC000587949545 KD Annotated Clean Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4[C@H](C(=O)O)[C@@H]4C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587971305 KD Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4[C@H](C(=O)O)[C@@H]4C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587971306 KD Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(C4[C@H](C(=O)O)[C@H]4C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587971307 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C ZINC000059064242 KD Annotated Anodyne in-vitro biogenic CCCCCC(=O)O[C@H]1C=C2C[C@@]34SS[C@]5(CC6=C[C@H](OC(C)=O)[C@@H]7O[C@@H]7[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]2O[C@@H]12 ZINC000059124799 KD Annotated Reactive O=C(NCCN1CCOCC1)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1 ZINC000059425131 KD Annotated Anodyne C=C(C)C[C@@H](OC)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1 ZINC000059671186 KD Annotated Mild O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C\c2ccc(O)c(O)c2)C3=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000059774780 KD Annotated Mild O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C\c2ccc(O)c(O)c2)C3=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000059774785 KD Annotated Mild O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C\c2ccc(O)c(O)c2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000059774794 KD Annotated Mild COc1cc(/C=C2/Oc3cc(O)c(C)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)c3C2=O)cc(OC)c1OC ZINC000059775127 KD Annotated Mild COc1cc(/C=C2/Oc3cc(O)c(C)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O)c3C2=O)cc(OC)c1OC ZINC000059775133 KD Annotated Mild COc1cc(/C=C2/Oc3cc(O)c(C)c(O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@@H]4O)c3C2=O)cc(OC)c1OC ZINC000059775136 KD Annotated Mild COc1cc(/C=C2/Oc3cc(O)c(C)c(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)c3C2=O)cc(OC)c1OC ZINC000059775143 KD Annotated Mild COc1cc(/C=C2/Oc3c(C)c(O)cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)c3C2=O)cc(OC)c1OC ZINC000059775147 KD Annotated Mild COc1cc(/C=C2/Oc3c(C)c(O)cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O)c3C2=O)cc(OC)c1OC ZINC000059775155 KD Annotated Mild COc1cc(/C=C2/Oc3c(C)c(O)cc(O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@@H]4O)c3C2=O)cc(OC)c1OC ZINC000059775164 KD Annotated Mild COc1cc(/C=C2/Oc3c(C)c(O)cc(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)c3C2=O)cc(OC)c1OC ZINC000059775172 KD Annotated Mild COC(=O)CCC(=O)OC[C@@H]1O[C@H](OC)[C@H](O[C@H]2c3ccc(O)cc3O[C@@H]2Cc2ccc(O)cc2)[C@H](O)[C@@H]1O ZINC000059775206 KD Annotated Anodyne COC(=O)CCC(=O)OC[C@@H]1O[C@@H](OC)[C@H](O[C@H]2c3ccc(O)cc3O[C@@H]2Cc2ccc(O)cc2)[C@H](O)[C@@H]1O ZINC000059775213 KD Annotated Anodyne COC(=O)CCC(=O)OC[C@@H]1O[C@H](OC)[C@@H](O[C@H]2c3ccc(O)cc3O[C@@H]2Cc2ccc(O)cc2)[C@H](O)[C@@H]1O ZINC000059775220 KD Annotated Anodyne COC(=O)CCC(=O)OC[C@@H]1O[C@@H](OC)[C@@H](O[C@H]2c3ccc(O)cc3O[C@@H]2Cc2ccc(O)cc2)[C@H](O)[C@@H]1O ZINC000059775228 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O[C@H](c2ccc(O)c(O)c2)CC3=O)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O ZINC000059775587 KD Annotated Clean CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(c2O)O[C@H](c2ccc(O)c(O)c2)CC3=O)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O ZINC000059775591 KD Annotated Clean CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(c2O)O[C@H](c2ccc(O)c(O)c2)CC3=O)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O ZINC000059775610 KD Annotated Anodyne CC(C)=CCc1ccc2c(c1O)C(=O)C[C@@H](c1ccc(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc1)O2 ZINC000059775627 KD Annotated Anodyne CC(C)=CCc1ccc2c(c1O)C(=O)C[C@@H](c1ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc1)O2 ZINC000059775632 KD Annotated Anodyne CC(C)=CCc1ccc2c(c1O)C(=O)C[C@@H](c1ccc(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc1)O2 ZINC000059775641 KD Annotated Anodyne CC(C)=CCc1ccc2c(c1O)C(=O)C[C@@H](c1ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc1)O2 ZINC000059775647 KD Annotated Anodyne Cc1c(O)c2c(c(C)c1O[C@@H]1O[C@@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O[C@H](c1ccccc1)CC2=O ZINC000059775796 KD Annotated Anodyne Cc1c(O)c2c(c(C)c1O[C@@H]1O[C@@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)O[C@H](c1ccccc1)CC2=O ZINC000059775808 KD Annotated Anodyne Cc1c(O)c2c(c(C)c1O[C@@H]1O[C@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)O[C@H](c1ccccc1)CC2=O ZINC000059775820 KD Annotated Anodyne Cc1c2cc3c(c1O)C(=O)C[C@H](O3)c1ccc(O)c(c1)-c1ccc(O)c(c1)C(=O)OC[C@H]1O[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000059776096 KD Annotated Anodyne Cc1c2cc3c(c1O)C(=O)C[C@H](O3)c1ccc(O)c(c1)-c1ccc(O)c(c1)C(=O)OC[C@@H]1O[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000059776105 KD Annotated Anodyne Cc1c2cc3c(c1O)C(=O)C[C@H](O3)c1ccc(O)c(c1)-c1ccc(O)c(c1)C(=O)OC[C@@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000059776109 KD Annotated Anodyne Cc1c2cc3c(c1O)C(=O)C[C@H](O3)c1ccc(O)c(c1)-c1cccc(c1O)C(=O)OC[C@@H]1O[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000059776115 KD Annotated Anodyne Cc1c2cc3c(c1O)C(=O)C[C@H](O3)c1ccc(O)c(c1)-c1cccc(c1O)C(=O)OC[C@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000059776122 KD Annotated Anodyne Cc1c2cc3c(c1O)C(=O)C[C@H](O3)c1ccc(O)c(c1)-c1cccc(c1O)C(=O)OC[C@@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000059776127 KD Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000059776473 KD Annotated Anodyne COc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(O[C@@H]4O[C@@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(C)c3O2)cc1 ZINC000059776699 KD Annotated Anodyne COc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(O[C@@H]4O[C@@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)c(C)c3O2)cc1 ZINC000059776705 KD Annotated Anodyne COc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(O[C@@H]4O[C@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)c(C)c3O2)cc1 ZINC000059776708 KD Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)ccc2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000059777036 KD Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2cc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)ccc2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000059777045 KD Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000059777053 KD Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2cc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000059777058 KD Annotated Anodyne COc1ccc([C@@H]2CC(=O)c3c(cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)/C=C/c4ccc(O)cc4)c(O)c3O)O2)cc1 ZINC000059777900 KD Annotated Anodyne COc1ccc([C@H]2CC(=O)c3c(cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)/C=C/c4ccc(O)cc4)c(O)c3O)O2)cc1 ZINC000059777908 KD Annotated Anodyne COc1ccc([C@@H]2CC(=O)c3c(cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4OC(=O)/C=C/c4ccc(O)cc4)c(O)c3O)O2)cc1 ZINC000059777916 KD Annotated Anodyne COc1ccc([C@H]2CC(=O)c3c(cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4OC(=O)/C=C/c4ccc(O)cc4)c(O)c3O)O2)cc1 ZINC000059777924 KD Annotated Anodyne COc1cc([C@@H]2CC(=O)c3c(cc(OC)c(OC)c3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O2)cc(OC)c1OC ZINC000059777944 KD Annotated Anodyne COc1cc([C@H]2CC(=O)c3c(cc(OC)c(OC)c3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O2)cc(OC)c1OC ZINC000059777949 KD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[N+]2=C3N(C(=O)NC2(C)C)[C@H](CO)C[C@@]32c3ccccc3N(Cc3ccccc3)[C@@H]12 ZINC000059796353 KD Annotated Mild CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)NCCBr)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000059796534 KD Annotated Reactive COC(=O)C[C@H](OC(C)=O)[C@@]1(C)[C@H](C(C)(C)O)CC(=O)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@]312 ZINC000059930572 KD Annotated Anodyne O=C(NCCCN1CCOCC1)c1onc(CSc2ccncc2)c1C(=O)NCCCN1CCOCC1 ZINC000059946804 KD Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)/C(C(=O)OC)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12 ZINC000059974337 KD Annotated Mild C=CCN1C(=O)/C(=C/c2ccco2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006004157 KD Annotated Anodyne C=CCN1C(=O)/C(=C/c2ccco2)N=C1S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006004161 KD Annotated Mild C=CCN1C(=O)/C(=C/c2ccco2)N=C1S[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006004162 KD Annotated Mild CN1C(=O)N(C)P(OCCN(CCOP2N(C)C(=O)N(C)C(=O)N2C)[P@@]2(=O)NCCCO2)N(C)C1=O ZINC000006009983 KD Annotated Anodyne CCCC(=O)O[C@H]1C=C2C[C@@]34SS[C@]5(CC6=C[C@H](OC(C)=O)[C@@H]7O[C@@H]7[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]2O[C@@H]12 ZINC000006019665 KD Annotated Reactive O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2CCc2nnc(S)n2/N=C/c2ccc([N+](=O)[O-])o2)o1 ZINC000006020016 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000060002801 KD Annotated Mild CCC(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](C#N)N31)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O ZINC000060063814 KD Annotated Mild CC[C@@H](C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000060095219 KD Annotated Clean CC[C@H](C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000060095220 KD Annotated Clean CC[C@@H](C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000060095221 KD Annotated Clean CC[C@H](C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000060095222 KD Annotated Clean CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000060095223 KD Annotated Clean CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000060095224 KD 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](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@@H]2[C@@H]1C ZINC000060183309 KD Annotated Mild in-vitro 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(=O)/C=C/[C@]2(C)O[C@@H]2[C@@H]1C ZINC000060183310 KD Annotated Mild in-vitro CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC ZINC000060183851 KD Annotated Clean COc1cc(CN2C[C@@H](CO)O[C@@H](n3cnc4c(N5CCOCC5)ncnc43)C2)cc(OC)c1OC ZINC000061904067 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000061921599 KD Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(F)cc1 ZINC000061921713 KD Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(F)cc1 ZINC000061921715 KD Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCC1=CCCCC1 ZINC000061921881 KD Annotated Anodyne CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCC1=CCCCC1 ZINC000061921882 KD Annotated Anodyne COc1cccc(CNC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)c1OCc1ccc(F)cc1Cl ZINC000061922369 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C(=O)c1ccccc1 ZINC000061922743 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000061922744 KD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000061922752 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000061922771 KD Annotated Mild COc1ccc(NC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@H]2C)c(OC)c1 ZINC000061922873 KD Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000061923264 KD Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1 ZINC000061923265 KD Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccncc4)cc3)[C@H](C)C2=O)nn1 ZINC000061923270 KD Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccncc4)cc3)[C@@H](C)C2=O)nn1 ZINC000061923271 KD Annotated Anodyne NC(=O)c1ncn([C@@H]2O[C@H](CNCc3ccccc3OCc3ccc(Cl)cc3Cl)[C@@H](O)[C@H]2O)n1 ZINC000061935889 KD Annotated Anodyne NC(=O)c1ncn([C@@H]2O[C@H](CNCc3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)[C@@H](O)[C@H]2O)n1 ZINC000061935924 KD Annotated Anodyne COCCCNC(=O)C[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(OC)cc4c3CCN2C1=O ZINC000061944947 KD Annotated Anodyne COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4ccc(OC)cc4c3CCN2C1=O ZINC000061944950 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000061945434 KD Annotated Anodyne COc1ccc(NC(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c(OC)c1 ZINC000061945443 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000061945573 KD Annotated Anodyne COc1ccc(NC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c(OC)c1 ZINC000061945611 KD Annotated Anodyne COc1ccc(NC(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)c(OC)c1 ZINC000061945618 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000061945727 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000061945825 KD Annotated Anodyne COc1ccc(NC(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c(OC)c1 ZINC000061945844 KD Annotated Anodyne COc1ccccc1S(=O)(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000061945907 KD Annotated Anodyne COc1ccccc1S(=O)(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C ZINC000061946044 KD Annotated Anodyne COc1ccccc1S(=O)(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C ZINC000061946047 KD Annotated Anodyne COc1ccccc1S(=O)(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C ZINC000061946049 KD Annotated Anodyne COc1ccccc1S(=O)(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000061946061 KD Annotated Anodyne COc1ccccc1S(=O)(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C ZINC000061946062 KD Annotated Anodyne COc1ccc(NC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c(OC)c1 ZINC000061946221 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000061946251 KD Annotated Anodyne COc1ccccc1S(=O)(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C ZINC000061946268 KD Annotated Anodyne COc1ccccc1S(=O)(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C ZINC000061946269 KD Annotated Anodyne COc1ccccc1S(=O)(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000061946297 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCCN3C)OCc2cnnn2CCCC1=O ZINC000061946320 KD Annotated Clean C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc2c(c1)OCCN2C ZINC000061946330 KD Annotated Clean CCNC(=O)N(CC)C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000061947084 KD Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)NC(C)C)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947091 KD Annotated Anodyne COC(=O)[C@]1(C)N[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947138 KD 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)COC ZINC000061947149 KD 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)c1ccccc1 ZINC000061947242 KD Annotated Anodyne CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000061947243 KD Annotated Anodyne CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000061947245 KD Annotated Anodyne CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000061947247 KD Annotated Anodyne CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(F)cc1 ZINC000061947259 KD Annotated Anodyne CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1 ZINC000061947260 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C/C=C/[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@]2(C[C@H]1O)[C@@]4(C)[C@]31CO1 ZINC000617995245 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C/C=C/[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@]31CO1 ZINC000617995246 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C/C=C/[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@]2(C[C@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000617995247 KD Annotated Anodyne CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C/C=C/[C@H]([C@H](C)O)OC[C@H](O)[C@H](C)CC(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000617995248 KD Annotated Anodyne CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@@H]1[C@@H](O)CO ZINC000617995251 KD Annotated Anodyne CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2C=C3[C@H](OC(C)=O)C[C@@]4(O)[C@@H](CC[C@@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)[C@]3(C)CC2)[C@@H]1O ZINC000618005581 KD Annotated Anodyne CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2C=C3[C@H](OC(C)=O)C[C@@]4(O)[C@H](CC[C@@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)[C@]3(C)CC2)[C@@H]1O ZINC000618005587 KD Annotated Anodyne CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2C=C3[C@H](OC(C)=O)C[C@]4(O)[C@@H](CC[C@@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]45O)[C@]3(C)CC2)[C@@H]1O ZINC000618005588 KD Annotated Anodyne CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2C=C3[C@H](OC(C)=O)C[C@]4(O)[C@H](CC[C@@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)[C@]3(C)CC2)[C@@H]1O ZINC000618005589 KD 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]4[C@H](O)C=C5CC=CC(=O)[C@@]5(C)[C@@H]4CC[C@@]23C)C1 ZINC000618006100 KD Annotated Mild 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]4[C@H](O)C=C5CC=CC(=O)[C@@]5(C)[C@H]4CC[C@@]23C)C1 ZINC000618006101 KD Annotated Mild 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]4[C@H](O)C=C5CC=CC(=O)[C@@]5(C)[C@H]4CC[C@]32C)C1 ZINC000618006102 KD Annotated Mild 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]4[C@H](O)C=C5CC=CC(=O)[C@@]5(C)[C@@H]4CC[C@@]23C)C1 ZINC000618006103 KD Annotated Mild CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C/C=C5/OCC[C@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@@]31CO1)[C@@H]5O ZINC000618006269 KD Annotated Anodyne CO/N=C(/C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1)c1csc(NC=O)n1 ZINC000618008211 KD Annotated Reactive Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC[C@H](C(=O)NCCSSCCN(C)C)C2)cc1 ZINC000618008271 KD Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)O)C1 ZINC000618008628 KD Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)O)C1 ZINC000618008629 KD Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)[C@@H]2C[C@H](O)CN2C(=O)OC(C)(C)C)CC1 ZINC000618008677 KD Annotated Reactive Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(C(=O)NCCSSCCN(C)C)CC2)cc1 ZINC000618008845 KD Annotated Reactive C[C@@H](O)[C@@H](C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1)N(C)C(=O)OC(C)(C)C ZINC000618008976 KD Annotated Reactive Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)NCCSSCCN(C)C)CC2)cc1 ZINC000618008998 KD Annotated Reactive Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(C(=O)NCCSSCCN(C)C)CC2)cc1 ZINC000618009068 KD Annotated Reactive Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H](C(=O)NCCSSCCN(C)C)C2)cc1 ZINC000618009122 KD Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)O)CC1 ZINC000618009141 KD Annotated Reactive CN(C)CCSSCCNC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)O)CC1 ZINC000618009142 KD Annotated Reactive CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)[C@@H]2C[C@H](O)CN2C(=O)OC(C)(C)C)C1 ZINC000618009473 KD Annotated Reactive C[C@@H](O)[C@@H](C(=O)N1CCC(C(=O)NCCSSCCN(C)C)CC1)N(C)C(=O)OC(C)(C)C ZINC000618009560 KD Annotated Reactive Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC[C@H](C(=O)NCCSSCCN(C)C)C2)cc1 ZINC000618009566 KD Annotated Reactive CCOc1ccccc1N(C)S(=O)(=O)[C@@H]1CC[C@@H]2NC[C@H](C(=O)N(CCOC)CCOC)C(=O)[C@H]2C1 ZINC000618016554 KD Annotated Anodyne CCOc1ccccc1N(C)S(=O)(=O)[C@@H]1CC[C@@H]2NC[C@H](C(=O)N(CCOC)CCOC)C(=O)[C@@H]2C1 ZINC000618016560 KD Annotated Anodyne CCOc1ccccc1N(C)S(=O)(=O)[C@@H]1CC[C@@H]2NC[C@@H](C(=O)N(CCOC)CCOC)C(=O)[C@H]2C1 ZINC000618016561 KD Annotated Anodyne CCOc1ccccc1N(C)S(=O)(=O)[C@@H]1CC[C@@H]2NC[C@@H](C(=O)N(CCOC)CCOC)C(=O)[C@@H]2C1 ZINC000618016562 KD Annotated Anodyne CCO[C@@H]1C[C@@H]2NC(=O)N(Cc3ccc(C(=O)NCCCN4CCOCC4)cc3)C(=O)[C@H]2C[C@H]1OCC ZINC000618016681 KD Annotated Anodyne CCO[C@H]1C[C@H]2C(=O)N(Cc3ccc(C(=O)NCCCN4CCOCC4)cc3)C(=O)N[C@H]2C[C@H]1OCC ZINC000618016682 KD Annotated Anodyne CCO[C@H]1C[C@@H]2C(=O)N(Cc3ccc(C(=O)NCCCN4CCOCC4)cc3)C(=O)N[C@H]2C[C@H]1OCC ZINC000618016683 KD Annotated Anodyne CCO[C@@H]1C[C@@H]2NC(=O)N(Cc3ccc(C(=O)NCCCN4CCOCC4)cc3)C(=O)[C@@H]2C[C@H]1OCC ZINC000618016684 KD Annotated Anodyne C[C@H]1CN([C@@H]2CC[C@@H](NC(=O)c3ccc(OCCCNC(=O)OC(C)(C)C)cc3)[C@@H](O)[C@@H]2O)C(=O)NC1=O ZINC000618016812 KD Annotated Anodyne C[C@@H]1CN([C@@H]2CC[C@@H](NC(=O)c3ccc(OCCCNC(=O)OC(C)(C)C)cc3)[C@@H](O)[C@@H]2O)C(=O)NC1=O ZINC000618016815 KD Annotated Anodyne C[C@H]1CN([C@@H]2CC[C@@H](NC(=O)c3ccc(OCCCNC(=O)OC(C)(C)C)cc3)[C@@H](O)[C@H]2O)C(=O)NC1=O ZINC000618016816 KD Annotated Anodyne C[C@@H]1CN([C@@H]2CC[C@@H](NC(=O)c3ccc(OCCCNC(=O)OC(C)(C)C)cc3)[C@@H](O)[C@H]2O)C(=O)NC1=O ZINC000618016817 KD Annotated Anodyne NCCCOc1cccc(C(=O)N(Cc2ccccc2)C[C@@H]2C[C@@H](N3CCC(=O)NC3=O)[C@@H](O)[C@@H]2O)c1 ZINC000618016976 KD Annotated Anodyne COC[C@H]1OC(=O)/C(=C/N2CCOCC2)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 ZINC000062153991 KD Annotated Mild CC[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H]2[C@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@]5(C)[C@@H](OC(=O)[C@@](C)(O)[C@H](C)O)CC[C@@]3(C)[C@@H]5[C@@H](OC(=O)O)[C@@H](OC(C)=O)[C@@H]4[C@]12O ZINC000621431323 KD 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(C)[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)O)CC[C@@]3(C)[C@@H]5[C@@H](OC(=O)O)[C@@H](OC(C)=O)[C@@H]4[C@]12O ZINC000621431324 KD 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(C)[C@@H](OC(=O)[C@](C)(O)[C@H](C)O)CC[C@@]3(C)[C@@H]5[C@@H](OC(=O)O)[C@@H](OC(C)=O)[C@@H]4[C@]12O ZINC000621431325 KD 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(C)[C@@H](OC(=O)[C@](C)(O)[C@@H](C)O)CC[C@@]3(C)[C@@H]5[C@@H](OC(=O)O)[C@@H](OC(C)=O)[C@@H]4[C@]12O ZINC000621431326 KD Annotated Anodyne NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)NCC(=O)COc3c(F)c(F)cc(F)c3F)C2)cc1 ZINC000621477320 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C3/C(=O)Nc4ccc(C#CCCO)cc43)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000063308357 KD Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H](c1ccccc1)n1c(C)c(Cl)nc(NCC(N)=O)c1=O)/C(O)=N/S(=O)(=O)C1CC1 ZINC000064361328 KD Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H](c1ccccc1)n1c(C)c(Cl)nc(NCC(=O)N(C)C)c1=O)/C(O)=N/S(=O)(=O)C1CC1 ZINC000064372873 KD Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H](c1ccccc1)n1c(C)c(Cl)nc(N)c1=O)/C(O)=N/S(=O)(=O)C1CC1 ZINC000064379317 KD Annotated Mild C=CCOC(=O)NC[C@H]1O[C@@H](N(CCCc2ccc(N(CCCl)CCCl)cc2)OC)[C@H](O)[C@@H](O)[C@@H]1O ZINC000064426670 KD Annotated Reactive N[C@H]1CCSSC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O ZINC000064447312 KD Annotated Reactive N[C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O ZINC000064447539 KD Annotated Reactive N=C(N)NCCCNC(=O)c1cccc(CNC(=O)c2cc3c(c4c2[nH]c2ccccc24)C(=O)NC3=O)c1 ZINC000064447820 KD Annotated Anodyne CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)O)[C@H]1NC(C)=O ZINC000064448184 KD Annotated Reactive N[C@H]1CCSSCC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O ZINC000064453570 KD Annotated Reactive N[C@H]1CCSSCC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O ZINC000064453769 KD Annotated Reactive Cc1c(-n2c(Cc3ccc(Cl)cc3)nn(CC3=NN4Cc5nnc(S)n5N=C4N3)c2=O)c(=O)n(-c2ccccc2)n1C ZINC000064453996 KD Annotated Anodyne CO/N=C(\C(=O)N[C@H](C=O)[C@@H]1NC(C(=O)O)=C(/C=C\c2scnc2C)CS1)c1csc(N)n1 ZINC000064480331 KD Annotated Mild C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@@H]1[C@H](OCC2CC2)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000064503824 KD Annotated Anodyne Cn1cnc(SC2=CC(=O)C=C3S[C@@H]4C[C@]23C2=C(N4)C(=O)c3[nH]cc4c3C2=NCC4)c1C[C@H](N)C(=O)O ZINC000064511836 KD Annotated Mild CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2F)C1)C(=O)c1ccccc1C3=O ZINC000064512486 KD Annotated Clean Cn1cnc(SC2=CC(=O)C=C3S[C@H]4C[C@@]23C2=C(N4)C(=O)c3[nH]cc4c3C2=NCC4)c1C[C@H](N)C(=O)O ZINC000064513498 KD Annotated Mild C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)CBr)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](F)[C@H](O)[C@@H]1O ZINC000064526832 KD Annotated Reactive O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC(O)(CNS(=O)(=O)C(F)(F)F)CC1 ZINC000064527540 KD Annotated Anodyne C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1OC[C@@H]1CCOC1 ZINC000064527833 KD Annotated Anodyne C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1OC[C@H]1CCOC1 ZINC000064527835 KD Annotated Anodyne COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)CO)n3)cc2-n2cncn2)cc(OC)c1OC ZINC000064528039 KD Annotated Anodyne COCCCO[C@H]1[C@@H]2OCO[C@@H]2[C@H](O)[C@@H](O)[C@H]1NC(=O)/C(C)=C/c1cc(F)c(OCCCF)cc1F ZINC000064528221 KD Annotated Anodyne C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@@H]1[C@H](OCCCF)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O ZINC000064528531 KD Annotated Anodyne C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1OCC1CC1 ZINC000064539067 KD Annotated Anodyne Cc1c(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)cnn1C ZINC000064541017 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)nc2)CC2CCN(c3ncccn3)CC2)c1 ZINC000064541108 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cn2)CC2CCN(c3ncccn3)CC2)c1 ZINC000064548590 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ncc(C#N)cn2)CC2CCN(c3ncccn3)CC2)c1 ZINC000064549096 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)O)C[C@@H]3O[C@H]1C[C@H](N=[N+]=[N-])[C@H](O)[C@H](C)O1 ZINC000064549748 KD Annotated Clean CN(C)C(=O)Cn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1Cl ZINC000064560305 KD Annotated Anodyne CCCCCCCCC/C=C/C=C/C(=O)CCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1[C@H](O)CO ZINC000064754991 KD Annotated Mild CCCCCCCCC/C=C/C=C/C(=O)CCC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1[C@H](O)CO ZINC000064754995 KD Annotated Mild CCCCCCCCC/C=C/C=C/C(=O)CCC(=O)N[C@H]1[C@H]([C@@H](O)CO)O[C@H](Nc2ncnc3[nH]cnc23)[C@H](O)[C@@H]1O ZINC000064755000 KD Annotated Mild CCCCCCCCC/C=C/C=C/C(=O)CCC(=O)N[C@@H]1[C@H]([C@@H](O)CO)O[C@H](Nc2ncnc3[nH]cnc23)[C@H](O)[C@@H]1O ZINC000064755004 KD Annotated Mild C=C1C[C@]23[C@@H]4[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]2[C@@]12C[C@@H](O)C[C@@](C)(CN(C)[C@H]41)[C@@]2(O)[C@@H](O)[C@@H]3O ZINC000653686877 KD Annotated Mild C=C1C[C@]23[C@H]4[C@@H]5N(C)C[C@]6(C)C[C@H](O)C[C@@]5([C@@H]2[C@H](OC(=O)/C(C)=C/C)[C@H](OC(=O)/C(C)=C/C)[C@@H]14)[C@]6(O)[C@@H](O)[C@@H]3O ZINC000653686878 KD 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/CC2CC2)[C@H](C)OC(=O)[C@@H]2C[C@@H](C)CN2C1=O ZINC000653687417 KD Annotated Anodyne C=C1C[C@]23[C@@H]4[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)c1ccccc1)[C@H]2[C@@]12C[C@@H](O)C[C@@](C)(CN(C)[C@H]41)[C@@]2(O)[C@@H](O)[C@@H]3O ZINC000653687975 KD Annotated Mild C=C1C[C@]23[C@H]4[C@@H]5N(C)C[C@]6(C)C[C@H](O)C[C@@]5([C@@H]2[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)/C(C)=C/C)[C@@H]14)[C@]6(O)[C@@H](O)[C@@H]3O ZINC000653687976 KD Annotated Mild 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]2CCCN2C(=O)[C@@H]2CCCN2C1=O ZINC000653689397 KD Annotated Anodyne 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](C)N(C)C(=O)[C@@H]2CCCN2C1=O ZINC000653689443 KD Annotated Anodyne 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/CCCCC(=O)O)[C@H](C)OC(=O)[C@@H]2C[C@@H](C)CN2C1=O ZINC000653689446 KD Annotated Anodyne CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O ZINC000653699191 KD Annotated Anodyne C=C1C[C@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46[C@@H]([C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/CO)[C@H]36)N(C)C5 ZINC000653707827 KD Annotated Mild C=C1C[C@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46[C@H]([C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/CO)[C@H]36)N(C)C5 ZINC000653707830 KD Annotated Mild C[C@H]1[C@H](NC(=O)/C(=N\OCc2ccc(C(=O)N/N=C/c3ccc4ccccc4c3O)cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O ZINC000653708718 KD Annotated Reactive CC(C)=CC/C=C(/C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000653729551 KD Annotated Anodyne CC(C)(C)OC(=O)N[C@H]1CCc2nnc(o2)CCNC(=O)CC[C@@H](C=O)NC(=O)[C@H](CC2CCCCC2)NC1=O ZINC000653736198 KD Annotated Mild CC(C)(C)OC(=O)N[C@H]1CCc2nnc(o2)CCCNC(=O)CC[C@@H](C=O)NC(=O)[C@H](CC2CCCCC2)NC1=O ZINC000653737709 KD Annotated Mild COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)NCCCCNC(=O)Cn1cc(F)c(O)nc1=O ZINC000653739754 KD Annotated Anodyne COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)NCCCNC(=O)Cn1cc(F)c(O)nc1=O ZINC000653739772 KD Annotated Anodyne CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)C[C@H]1CNC1CC1 ZINC000653760144 KD Annotated Mild CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)C[C@@H]1CNC1CC1 ZINC000653760145 KD Annotated Mild CC(=O)N[C@@H](CSC(=S)NC[C@H]1CCC[C@@H](CNC(=S)SC[C@H](NC(C)=O)C(=O)O)C1)C(=O)O ZINC000653762782 KD Annotated Anodyne CC(=O)N[C@@H](CSC(=S)NC[C@H]1CCC[C@H](CNC(=S)SC[C@H](NC(C)=O)C(=O)O)C1)C(=O)O ZINC000653762785 KD Annotated Anodyne CC(=O)N[C@@H](CSC(=S)NC[C@@H]1CCC[C@@H](CNC(=S)SC[C@H](NC(C)=O)C(=O)O)C1)C(=O)O ZINC000653762786 KD Annotated Anodyne COc1ccc([C@@H]2CC(=O)c3c(cc(O)c(CN4CCN(CCN5CCOCC5)CC4)c3O)O2)cc1O ZINC000653784841 KD Annotated Clean COC(=O)C[C@H](C)[C@@H](O)[C@]1(C(=O)OC)CC(=O)c2c(ccc(-c3ccc(O)c4c3O[C@]3(C(=O)OC)C(=C(O)C[C@H](C)[C@H]3O)C4=O)c2O)O1 ZINC000653790204 KD Annotated Mild COC(=O)C[C@H](C)[C@@H](O)[C@]1(C(=O)OC)CC(=O)c2c(ccc(-c3ccc4c(c3O)C(=O)C3=C(O)C[C@H](C)[C@@H](O)[C@]3(C(=O)OC)O4)c2O)O1 ZINC000653793317 KD Annotated Mild COc1ncnc(NS(=O)(=O)c2ccc(NCc3cnc4nc(NC(C)=O)nc(O)c4n3)cc2)c1OC ZINC000653834578 KD Annotated Anodyne COc1cc(NS(=O)(=O)c2ccc(NCc3cnc4nc(NC(C)=O)nc(O)c4n3)cc2)nc(OC)n1 ZINC000653837942 KD Annotated Anodyne CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000653842780 KD Annotated Mild C[n+]1c[nH]c2nc(=O)n(-c3nc(N)[nH]c3[C@@H]3[C@@H](CN/C(O)=C4/C=C(Br)C=N4)[C@H](CN/C(O)=C4/C=C(Br)C=N4)[C@H]3c3c[nH]c(N)n3)c-2c1N ZINC000653847677 KD Annotated Anodyne Nc1nc([C@@H]2[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@H](CNC(=O)c3ccc[nH]3)[C@H]2c2cnc(N)[nH]2)c[nH]1 ZINC000653848760 KD Annotated Anodyne CN(C)C1CCN(S(=O)(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)c2cc4c(cc2Cl)NC(=O)C4)C3)CC1 ZINC000653849304 KD Annotated Anodyne O=C1Cc2cc(C(=O)N[C@@H]3C[C@@H]4CC[C@H](C3)N4S(=O)(=O)CC3CCN(CCCO)CC3)c(Cl)cc2N1 ZINC000653851520 KD Annotated Anodyne CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c([C@@]2(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)Nc3cc(F)ccc3C2=O)[nH]c2cc(F)ccc12 ZINC000653857036 KD Annotated Anodyne CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1C[C@]1(O)C(c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)=Nc2cc(F)ccc21 ZINC000653857038 KD Annotated Anodyne CCCCCCCC/C=C\CCCCCCCCN(C[C@@H](O)[C@H](O)[C@H](O)CO)C[C@@H](O)[C@H](O)[C@H](O)CO ZINC000653859558 KD Annotated Mild COc1cc2c3c(n(CCCN4CCOCC4)c(=O)c2cc1OS(=O)(=O)O)-c1cc2c(cc1C3=O)OCO2 ZINC000653859657 KD Annotated Clean Nc1nc(-c2ccc3ccccc3c2)cc2c1nnn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O ZINC000653861024 KD Annotated Anodyne Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)O2 ZINC000653862756 KD Annotated Anodyne Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)O2 ZINC000653862759 KD Annotated Anodyne Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C)O2 ZINC000653862773 KD Annotated Anodyne Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C)O2 ZINC000653862774 KD Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](CS[C@@H]2CC(=O)N(c3cccc(C(=O)c4ccccc4)c3)C2=O)NC(=O)[C@H](CCCCN)NC1=O ZINC000653864034 KD Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](CS[C@H]2CC(=O)N(c3cccc(C(=O)c4ccccc4)c3)C2=O)NC(=O)[C@H](CCCCN)NC1=O ZINC000653864035 KD Annotated Anodyne O=C(N[C@H]1[C@@H](O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1ccc(Cl)s1 ZINC000653872963 KD Annotated Anodyne O=C(N[C@H]1[C@H](O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1ccc(Cl)s1 ZINC000653872966 KD Annotated Anodyne CCCCCCCCCCCCCCCCN(CC[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@@H](O)[C@H](O)[C@H](O)CO ZINC000653873006 KD Annotated Mild O=c1c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)coc2ccc([N+](=O)[O-])cc12 ZINC000653873364 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccc(C(N)=S)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000653873814 KD Annotated Clean O=S(=O)(N[C@H]1[C@H](O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cl)c1 ZINC000653878460 KD Annotated Anodyne O=S(=O)(N[C@H]1[C@@H](O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cl)c1 ZINC000653878461 KD Annotated Anodyne O=S(=O)(N[C@H]1[C@@H](O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1 ZINC000653878519 KD Annotated Anodyne O=S(=O)(N[C@H]1[C@H](O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1 ZINC000653878520 KD Annotated Anodyne Nc1nc(-c2ccc(C(F)(F)F)cc2)cc2c1nnn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O ZINC000653880654 KD Annotated Anodyne CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c([C@]2(C[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)Nc3cc(F)ccc3C2=O)[nH]c2cc(F)ccc12 ZINC000653894823 KD Annotated Anodyne O=C(N[C@H]1[C@H](O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1 ZINC000653905764 KD Annotated Anodyne O=C(N[C@H]1[C@@H](O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1 ZINC000653905765 KD Annotated Anodyne C=C1[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)C(C)(C)[C@H]2O[C@](O)([C@H](C)C2=O)[C@@]2(OC(C)=O)C[C@@](C)(O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000653907594 KD Annotated Mild CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1O[C@@H](c2ccnc(C(N)=O)c2F)[C@H](O)[C@@H]1O ZINC000653909245 KD Annotated Anodyne CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1C[C@@]1(O)C(c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)=Nc2cc(F)ccc21 ZINC000653912901 KD Annotated Anodyne C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)CC1)C(=O)NO ZINC000066075016 KD 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](COC(=O)/C=C/c4cccnc4)N3C(=O)[C@H](C2)N1C ZINC000066075339 KD Annotated Mild C/C=C/C=C/C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H](C(=O)N31)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O ZINC000066077165 KD Annotated Mild CCCCCCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC=N[C@@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066077902 KD Annotated Mild CCCCCCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@@H]4C(=O)NC=N[C@@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066077904 KD Annotated Mild CCCCCCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC=N[C@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066077907 KD Annotated Mild CCCCCCCCCCCCNc1cc(NC[C@H]2O[C@@H](N3C=N[C@@H]4C(=O)NC=N[C@H]43)[C@H](O)[C@@H]2O)ncn1 ZINC000066077910 KD 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](COC(=O)c4cccs4)N3C(=O)[C@H](C2)N1C ZINC000066099295 KD Annotated Mild CSc1nc(O)c2c(n1)N([C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)C1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000066099798 KD Annotated Mild CSc1nc(O)c2c(n1)N([C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)C1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000066099800 KD Annotated Mild CSc1nc(O)c2c(n1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000066099802 KD Annotated Mild CSc1nc(O)c2c(n1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000066099804 KD 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](COC(=O)c4cccnc4)N3C(=O)[C@H](C2)N1C ZINC000066100658 KD Annotated Mild CSc1nc(O)c2c(n1)N([C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000066103486 KD Annotated Mild CSc1nc(O)c2c(n1)N([C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000066103488 KD Annotated Mild CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nnc(-c5ncc([N+](=O)[O-])n5C)s4)CC3)c(F)c2)C(=O)O1 ZINC000066112082 KD Annotated Bother 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)c4ccccc4)N3C(=O)[C@H](C2)N1C ZINC000066113367 KD Annotated Mild COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O ZINC000066113637 KD Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C4=NS(=O)(=O)c5ccccc5N4C)CC3)c(F)c2)C(=O)O1 ZINC000066122919 KD Annotated Anodyne CCN1C(N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)=NS(=O)(=O)c2ccccc21 ZINC000066122921 KD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1 ZINC000066123873 KD Annotated Clean COc1ccc(COC(=O)N/N=C2/C[C@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]23)cc1 ZINC000066124313 KD Annotated Reactive COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]23)cc1 ZINC000066124315 KD Annotated Reactive C#CCCOC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]3N(CC=C)c4ccccc4[C@@]23C[C@@H]1C(=O)OC ZINC000066124422 KD Annotated Mild COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@]23C[C@@H](C(=O)OC)N(C(=O)NCCBr)C3=N1 ZINC000066128495 KD Annotated Reactive CCN(CC)CCCN1C(=O)C2=C(C1=O)[C@@H]1N(C)c3ccccc3[C@@]13C[C@H](CO)N(C(=O)CCC(=O)OC)C3=N2 ZINC000066128502 KD Annotated Anodyne CCN(CC)CCCN1C(=O)C2=C(C1=O)[C@@H]1N(C)c3ccccc3[C@]13C[C@H](CO)N(C(=O)CCC(=O)OC)C3=N2 ZINC000066128503 KD Annotated Anodyne CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000066128636 KD Annotated Anodyne CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccc(OC)cc4[C@]23C[C@@H]1C(=O)OC ZINC000066136243 KD Annotated Clean CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccc(OC)cc4[C@@]23C[C@H]1C(=O)OC ZINC000066136244 KD Annotated Clean CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccc(OC)cc4[C@@]23C[C@@H]1C(=O)OC ZINC000066136245 KD Annotated Clean COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@H](C(=O)OC)N(C(=O)NC(C)(C)C)C3=N1 ZINC000066136254 KD Annotated Clean COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@]23C[C@@H](C(=O)OC)N(C(=O)NC(C)(C)C)C3=N1 ZINC000066136255 KD Annotated Clean COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@]23C[C@H](C(=O)OC)N(C(=O)NC(C)(C)C)C3=N1 ZINC000066136256 KD Annotated Clean COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@@H](C(=O)OC)N(C(=O)NC2CCCC2)C3=N1 ZINC000066136460 KD 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(C)C(=O)[C@@H]21 ZINC000066136565 KD Annotated Anodyne COc1ccc(COC(=O)N/N=C2/C[C@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]23)cc1 ZINC000066136593 KD Annotated Reactive COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]23)cc1 ZINC000066136594 KD 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(F)cc1 ZINC000066138901 KD Annotated Anodyne C[C@@H]1C(=O)O[C@H](C)[C@H]1C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000066148914 KD Annotated Anodyne C[C@@H]1C(=O)O[C@H](C)[C@H]1C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000066148915 KD Annotated Anodyne COC(=O)CCC(=O)N1C2=NC3=C(C(=O)N(Cc4ccc5c(c4)OCO5)C3=O)[C@@H]3N(C)c4ccccc4[C@@]23C[C@H]1CO ZINC000066156284 KD Annotated Anodyne C#CCCOC(=O)N1C2=NC3=C(C(=O)N(Cc4ccc5c(c4)OCO5)C3=O)[C@@H]3N(C)c4ccccc4[C@@]23C[C@H]1CO ZINC000066156855 KD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@]23C[C@@H](C(=O)OC)N(C(=O)c2ccco2)C3=N1 ZINC000066167146 KD Annotated Clean COC(=O)C1=C(C(=O)OC)[C@H]2Nc3ccccc3[C@]23C[C@@H](C(=O)OC)N(C(=O)NCCBr)C3=N1 ZINC000066167198 KD Annotated Reactive COC(=O)C1=C(C(=O)OC)[C@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NCCBr)C3=N1 ZINC000066167200 KD Annotated Reactive COC(=O)[C@@H](CSSC[C@H](NCCC(=O)c1ccncc1)C(=O)OC)NCCC(=O)c1ccncc1 ZINC000066252133 KD Annotated Reactive COC(=O)[C@H](CSSC[C@H](NCCC(=O)c1ccncc1)C(=O)OC)NCCC(=O)c1ccncc1 ZINC000066252134 KD Annotated Reactive COC(=O)[C@@H](CSSC[C@@H](NCCC(=O)c1ccncc1)C(=O)OC)NCCC(=O)c1ccncc1 ZINC000066252135 KD Annotated Reactive Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@H]([C@H](C)O)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000066258992 KD Annotated Mild Cc1cc(O)c2c(c1)[C@@H]1NC(=O)C[C@@H](C(=O)O)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000066259122 KD Annotated Mild CCOC(=O)/C=C1\C(OC(C)=O)=C[C@@H](COC(C)=O)O[C@@H]1OCC(=O)NCc1cn(Cc2ccccc2)nn1 ZINC000066259217 KD Annotated Anodyne Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@@H]([C@H](C)O)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000066259929 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCC(=O)O)C[C@@H]3O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1F ZINC000067810227 KD Annotated Clean C=C[C@@](C)(O)CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(C)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000067910579 KD Annotated Mild COC(=O)C[C@H]1C[C@@]2(S[C@]34C[C@H](CC(=O)OC)O[C@@H](C)[C@@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@]2(O)[C@H](C)O1 ZINC000067914521 KD Annotated Clean CC/C=C\C=C/C(=O)N/C=C/C[C@H]1C[C@H]2C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)C[C@H](Cc3cccc(O)c3C(=O)O1)O2 ZINC000067940421 KD Annotated Anodyne C=C(C)C[C@H](OC)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1 ZINC000067997835 KD Annotated Mild CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(C)(C)C)S(C)(=O)=O ZINC000068014389 KD Annotated Anodyne C/C(=C\COc1c2ccoc2cc2oc(=O)ccc12)CC[C@H](OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O ZINC000070450981 KD Annotated Anodyne in-vitro biogenic C[C@H]1C[C@@H](C)C12CC[C@H](O)[C@@]1(C)CC[C@@H](C(C)(C)O)[C@@H](OO[C@H]3O[C@@](C)(CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21 ZINC000070451067 KD Annotated Reactive in-vitro biogenic CC1(C)C[C@@H]2CC(=O)OC[C@]23[C@@H]2CC[C@]4(C)[C@H](C5=CC(=O)O[C@@H]5O)OC(=O)[C@@H]5O[C@@]54[C@]2(C)C(=O)C[C@H]13 ZINC000070454074 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@]2(C(C)(C)O)C(=C1C)[C@@H](O)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]1[C@@H]2OC(C)=O ZINC000070454241 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@@]4(CO4)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000070454540 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000070454541 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@H]3[C@@](C)([C@@H](O)C[C@H](OC(C)=O)[C@]34CO4)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000070454542 KD Annotated Anodyne in-vitro biogenic C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34O[C@]3(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C4(C)C ZINC000070454584 KD 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(C)=O)[C@H]3[C@@]4(C)OC[C@]3(C)[C@@H](CC4=O)[C@@H](O)[C@H]12 ZINC000070454695 KD Annotated Mild in-vitro biogenic CC(=O)OC[C@H](O)[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@@H]2CC1 ZINC000070455248 KD Annotated Anodyne in-vitro biogenic CC(C)=CCc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)[C@H](O[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C2=O ZINC000070455422 KD Annotated Anodyne in-vitro biogenic COc1cc(O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](O)[C@H](C)[C@@H](C)[C@@H]3C)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 ZINC000070457505 KD Annotated Anodyne in-vitro biogenic COC[C@H]1OC(=O)/C(=C/N2CCN(C3CCN(C)CC3)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 ZINC000070463532 KD Annotated Mild COC[C@H]1OC(=O)/C(=C/N2CCN(C)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 ZINC000070463536 KD Annotated Mild COC[C@H]1OC(=O)/C(=C/N2CCN(CCCN(C)C)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 ZINC000070463537 KD Annotated Mild COC[C@H]1OC(=O)/C(=C/N2CCN(CCN3CCOCC3)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 ZINC000070463538 KD Annotated Mild COC[C@H]1OC(=O)/C(=C/N2CCC(=O)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 ZINC000070463544 KD 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]1C(=O)O)C(=O)c1cccc(O)c1C3=O ZINC000070647091 KD Annotated Clean in-vitro 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]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000070647131 KD Annotated Clean in-vitro 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(=O)c1cccc(O)c1C3=O ZINC000070647191 KD Annotated Clean in-vitro N[C@H]1CC/C=C/CC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O ZINC000071281102 KD Annotated Anodyne COc1cc(O)c2c(c1Br)C(=O)OCCNCC(=O)N[C@H](c1nc(C)no1)CSC2 ZINC000071281177 KD Annotated Anodyne COc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(CNC(C)C)no1)CSC2 ZINC000071281593 KD Annotated Anodyne C=CC[C@]1(O)C(=O)[C@@H]2C3=C(C[C@@H](O)C(C)(C)O3)[C@H]1[C@H]1[C@](O)(CC=C)C(=O)C=C3O[C@H](C(C)(C)O)C[C@]321 ZINC000071294769 KD Annotated Mild COc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=S)N[C@H](c1nc(CN)no1)CSC2 ZINC000071295174 KD Annotated Anodyne COc1cc(O)c2c(c1Br)C(=O)OCCN(C(=O)[C@H](C)N)CC(=O)N[C@H](c1nc(C)no1)CSC2 ZINC000071295361 KD Annotated Anodyne CC1=C[C@@H]([C@H](O)[C@H](C)[C@@H]2C[C@@H](O)[C@@]3(O)[C@@H]4CC[C@@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]65C[C@]4(O)CC[C@@]23C)OC1=O ZINC000071295509 KD Annotated Anodyne CCOCCN(C[C@@H](O)CN1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C ZINC000071296478 KD Annotated Anodyne CCCC[C@H](NC(=O)/C=C(\C)c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@H](C)CCC(N)=O ZINC000071296589 KD Annotated Anodyne COCCN(C[C@H](O)CN1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C ZINC000071316731 KD Annotated Anodyne COCCN(C[C@@H](O)CN1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C ZINC000071316732 KD Annotated Anodyne Cc1ccncc1S(=O)(=O)NC[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1 ZINC000071316981 KD Annotated Anodyne Nc1ncnc(N2CC[C@@]3(CCCN(C[C@H](O)CNS(=O)(=O)c4ccccc4F)C3)C2)c1C1CC1 ZINC000071317050 KD Annotated Anodyne COc1cc(O)c2c(c1Br)C(=O)OCCN(C(C)=O)CC(=O)N[C@H](c1nc(C)no1)CSC2 ZINC000071317633 KD Annotated Anodyne COc1cc(O)c2c(c1Br)C(=O)OCC(=O)N(C)CC(=O)N[C@H](c1nc(C)no1)CSC2 ZINC000071317675 KD Annotated Anodyne COc1cc(O)c2c(c1Br)C(=O)OCCN(S(C)(=O)=O)CC(=O)N[C@H](c1nc(C)no1)CSC2 ZINC000071317983 KD Annotated Anodyne COc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(C)no1)CSC2 ZINC000071318037 KD Annotated Anodyne Cc1noc(C)c1S(=O)(=O)NC[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1 ZINC000071318171 KD Annotated Anodyne C/C(=C\C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)NCCOC(N)=O)c1ccc(OP(=O)(O)O)cc1 ZINC000071319066 KD Annotated Anodyne COc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(C3CC3)no1)CSC2 ZINC000071329087 KD Annotated Anodyne Cc1ccccc1S(=O)(=O)NC[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1 ZINC000071329318 KD Annotated Anodyne CCCC[C@H](NC(=O)/C=C(\C)c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)NCCOC(N)=O ZINC000071329393 KD Annotated Anodyne COCc1noc([C@@H]2CSCc3c(O)cc(OC)c(Br)c3C(=O)OCC(=O)NCC(=O)N2)n1 ZINC000071330453 KD Annotated Anodyne COc1cc(O)c2c(c1Br)C(=O)O[C@H](C)C(=O)NCC(=O)N[C@H](c1nc(C)no1)CSC2 ZINC000071330498 KD Annotated Anodyne CCNc1nc([C@H]2c3cnc(N)nc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1 ZINC000071340487 KD Annotated Anodyne C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)NC[C@@]1(C)NC(=O)NC1=O ZINC000071788662 KD Annotated Anodyne C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)NC[C@]1(C)NC(=O)NC1=O ZINC000071788664 KD Annotated Anodyne N[C@H](COC(=O)[C@@H](NC(=O)Cc1cccs1)[C@H]1NC(C(=O)O)=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS1)C(=O)O ZINC000071789139 KD Annotated Bother in-vivo COC(=O)C1=C(C(=O)OC)[C@H]2Nc3ccccc3[C@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1 ZINC000072102313 KD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1 ZINC000072102315 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1 ZINC000072103200 KD Annotated Anodyne CCCCCCn1c(=O)n2n(c1=O)C[C@@]1(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]1(OC(=O)NCc1ccco1)C2 ZINC000072103476 KD Annotated Anodyne COC(=O)[C@]1(C)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 ZINC000072104183 KD Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@]23C[C@@H](C(=O)OC)N(C(=O)NCCBr)C3=N1 ZINC000072104235 KD Annotated Reactive C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccco2)[C@@H](OC(=O)NCc2ccco2)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1 ZINC000072104388 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1 ZINC000072104543 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1ccc(-n2cccn2)cc1 ZINC000072105158 KD Annotated Anodyne CCCCCCn1c(=O)n2n(c1=O)C[C@@]1(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]1(OC(=O)Nc1c(C)noc1C)C2 ZINC000072105265 KD Annotated Anodyne C=C1/C=C/[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000072106428 KD Annotated Reactive NCCSSCCNC(=O)CCCC(=O)NCCSSCCNC(=O)CCCC(=O)NCCSSCCN ZINC000072111478 KD Annotated Reactive C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000072111866 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)[C@@H](C)CC)nn3)CC2)n1 ZINC000072111867 KD Annotated Mild CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@H]1[C@H](OC(C)=O)CC[C@]21CO1 ZINC000072112325 KD Annotated Anodyne NCCSSCCNC(=O)CCC(=O)NCCSSCCNC(=O)CCC(=O)NCCSSCCN ZINC000072112754 KD Annotated Reactive C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1 ZINC000072113946 KD 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+]23CC[N+](CC(N)=O)(CC2)CC3)c1 ZINC000072115314 KD Annotated Mild COc1cccc2c1C(=O)c1cc3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](I)[C@@H](C)O1 ZINC000072115374 KD Annotated Reactive COc1cccc2c1C(=O)c1cc3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](I)[C@@H](C)O1 ZINC000072115376 KD Annotated Reactive CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[N+]23CC[N+](CCO)(CC2)CC3)c1 ZINC000072119032 KD Annotated Bother COC(=O)[C@H](CCCCN)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](Cc4ccc(O)cc4)C(=O)OC)nn3)c2)nn1 ZINC000072119041 KD Annotated Anodyne CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)NC(C)(C)C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000072119638 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)C(=O)CN1CCOCC1 ZINC000072121520 KD 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](COC(=O)c4cc(OC)c(OC)c(OC)c4)N3C(=O)[C@H](C2)N1C ZINC000072122206 KD Annotated Mild Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2c(O)ccc(O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)c2C1=O ZINC000072123777 KD Annotated Mild in-vitro Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)c2C1=O ZINC000072123778 KD Annotated Mild in-vitro CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O ZINC000072125220 KD Annotated Reactive COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(O[C@@H]4O[C@@H]([C@@H](O)CO)CO[C@@H]4OC)cc(OC)c3[C@]2(O)[C@@H]1O ZINC000072126767 KD Annotated Anodyne COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(O[C@@H]4O[C@@H]([C@H](O)CO)CO[C@@H]4OC)cc(OC)c3[C@]2(O)[C@@H]1O ZINC000072126810 KD Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1 ZINC000072127014 KD Annotated Mild C=C[C@@H]1C[C@]1(NC(=O)[C@@H](c1ccccc1)n1c(C)c(Cl)nc(NCC(=O)N2CCOCC2)c1=O)/C(O)=N/S(=O)(=O)C1CC1 ZINC000072128715 KD Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)n1 ZINC000072132853 KD Annotated Mild C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4ccc5c(c4)OCCN5C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000072134125 KD Annotated Mild CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(C)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CC3 ZINC000072134843 KD Annotated Anodyne COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000072135035 KD Annotated Anodyne CCCCCCn1c(=O)n2n(c1=O)[C@@H]1CN(S(=O)(=O)c3ccc(C)cc3)C[C@]1(O)[C@@H](OC(=O)NC1CCCC1)C2 ZINC000072135688 KD 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)NC4CC4)[C@@]3(O)C2)cc1 ZINC000072136122 KD 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)NC4CC4)[C@@]3(O)C2)cc1 ZINC000072136155 KD Annotated Anodyne OCCN1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3ccc(-c4ccccc4)cc3)C[C@@H](CO)O2)CC1 ZINC000072136213 KD Annotated Anodyne CCCCCCn1c(=O)n2n(c1=O)[C@@H]1CN(S(=O)(=O)c3ccc(C)cc3)C[C@]1(O)[C@@H](OC(=O)NCc1ccccc1)C2 ZINC000072136274 KD Annotated Anodyne CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4ccc5c(c4)OCCN5C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 ZINC000072136365 KD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1ccc(-n2cccn2)cc1 ZINC000072136665 KD Annotated Anodyne CCCCCCn1c(=O)n2n(c1=O)C[C@@]1(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]1(OC(=O)NCc1ccccc1)C2 ZINC000072136718 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)c1ccc(N2CCN(C)CC2)cc1 ZINC000072137673 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@@H]3O[C@H]1C[C@H](N2CCOCC2)[C@H](O)[C@H](C)O1 ZINC000072138019 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@H]1C[C@H](N2CCOCC2)[C@H](O)[C@H](C)O1 ZINC000072138020 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@@H]3O[C@H]1C[C@H](N2CCC(OC)CC2)[C@H](O)[C@H](C)O1 ZINC000072138093 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@H]1C[C@H](N2CCC(OC)CC2)[C@H](O)[C@H](C)O1 ZINC000072138094 KD Annotated Clean CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072138224 KD Annotated Anodyne CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000072138320 KD Annotated Mild CCCCCCn1c(=O)n2n(c1=O)C[C@@]1(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]1(OC(=O)NC1CCCC1)C2 ZINC000072138324 KD Annotated Anodyne CCCCCCn1c(=O)n2n(c1=O)C[C@@]1(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]1(OC(=O)NCc1ccc(OC)c(OC)c1)C2 ZINC000072138383 KD Annotated Anodyne COc1cccc(CNC[C@H]2O[C@@H](n3cnc(C(N)=O)n3)[C@H](O)[C@@H]2O)c1OCc1ccc(F)cc1Cl ZINC000072138458 KD Annotated Anodyne CCCCCCn1c(=O)n2n(c1=O)C[C@@]1(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]1(OC(=O)NCc1ccccc1F)C2 ZINC000072138557 KD Annotated Anodyne CCCCCCn1c(=O)n2n(c1=O)[C@@H]1CN(S(=O)(=O)c3ccc(C)cc3)C[C@]1(O)[C@@H](OC(=O)NCc1ccco1)C2 ZINC000072139715 KD Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(F)nc4)cc3)[C@H](C)C2=O)nn1 ZINC000072139965 KD Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(F)nc4)cc3)[C@@H](C)C2=O)nn1 ZINC000072139966 KD Annotated Anodyne COC(=O)C1CCN([C@@H]2CN(Cc3cn(Cc4ccc(C(F)(F)F)cc4)nn3)S(=O)(=O)C2)CC1 ZINC000072139967 KD Annotated Anodyne COC(=O)C1CCN([C@H]2CN(Cc3cn(Cc4ccc(C(F)(F)F)cc4)nn3)S(=O)(=O)C2)CC1 ZINC000072139968 KD Annotated Anodyne CN1CCN(C(=O)c2cc(Br)c3c(c2)NC(=O)/C3=N\NC(=O)Cc2ccc3ocnc3c2)CC1 ZINC000072141086 KD Annotated Reactive C[C@]1(O)C[C@](C)(n2cc(Br)c(=O)[nH]c2=O)O[C@]1(C)COC(=O)CNCCNCCC1CCCCC1 ZINC000072141671 KD Annotated Anodyne C[C@]1(OC(=O)CNCCNCCC2CCCCC2)C[C@](C)(n2cc(Br)c(=O)[nH]c2=O)O[C@]1(C)CO ZINC000072142002 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)c1ccc(N2CCN(C)CC2)cc1 ZINC000072142510 KD 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[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]34O[C@@H]4C(=O)O)[C@@]12C ZINC000072151433 KD 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[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]34O[C@@H]4C(=O)O)[C@@]12C ZINC000072151434 KD 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[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]34O[C@@H]4C(=O)O)[C@@]12C ZINC000072151435 KD 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[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]34O[C@@H]4C(=O)O)[C@@]12C ZINC000072151436 KD Annotated Anodyne CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@@H](C)[C@H](O)[C@H]2O)[C@H]1O ZINC000072152050 KD Annotated Bother COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc4c(c2)OCCN4C)C3=N1 ZINC000072157053 KD Annotated Clean CC(=O)Nn1c(Cc2c(NCCC(=O)O)sc3c2CCCC3)nnc1SCc1nnc(S)n1N ZINC000072173165 KD Annotated Anodyne CC(=O)Nn1c(Cc2c(NC(=O)CCl)sc3c2CCCC3)nnc1SCC(=O)NNC(=O)CCl ZINC000072173173 KD Annotated Reactive CC(=O)Nc1sc2c(c1Cc1nnc(SCC(=O)NNC(=O)CCl)n1NC(C)=O)CCCC2 ZINC000072173176 KD Annotated Reactive CC(=O)Nn1c(Cc2c(NC(=O)CCl)sc3c2CCCC3)nnc1SCc1nnc(S)n1N ZINC000072173248 KD Annotated Reactive CC(=O)NNC(=O)CSc1nnc(Cc2c(NC(=O)CCl)sc3c2CCCC3)n1NC(C)=O ZINC000072173300 KD Annotated Reactive CC(=O)Nn1c(Cc2c(NCCC(=O)O)sc3c2CCCC3)nnc1SCC(=O)NNC(=O)CCl ZINC000072173480 KD Annotated Reactive CC(=O)NNC(=O)CSc1nnc(Cc2c(NCCC(=O)O)sc3c2CCCC3)n1NC(C)=O ZINC000072175111 KD Annotated Reactive COc1cc(OC[C@H](O)CNC[C@H](O)c2ccccc2)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O ZINC000072176218 KD Annotated Anodyne COc1cc(OC[C@@H](O)CNC[C@H](O)c2ccccc2)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O ZINC000072176219 KD Annotated Anodyne COc1cc(OC[C@H](O)CNC[C@@H](O)c2ccccc2)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O ZINC000072176220 KD Annotated Anodyne COc1cc(OC[C@@H](O)CNC[C@@H](O)c2ccccc2)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O ZINC000072176221 KD Annotated Anodyne O=c1n(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)cnn1CCO ZINC000072177221 KD Annotated Clean COc1cc(OC[C@H](O)CN2CCC(=O)CC2)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O ZINC000072177631 KD Annotated Anodyne COc1cc(OC[C@@H](O)CN2CCC(=O)CC2)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O ZINC000072177632 KD Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](N4CC4)[C@H](OS(C)(=O)=O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000072178696 KD Annotated Mild investigational CN1CCN(C(=O)c2cc(Br)c3c(c2)NC(=O)/C3=N\NC(=O)Cc2ccc3c(c2)CCO3)CC1 ZINC000072178699 KD Annotated Reactive O=C(Cc1ccc2c(c1)CCO2)N/N=C1\C(=O)Nc2cc(C(=O)NCCCN3CCC[C@@H]3CO)cc(Br)c21 ZINC000072178736 KD Annotated Reactive O=C(Cc1ccc2c(c1)CCO2)N/N=C1\C(=O)Nc2cc(C(=O)NCCCN3CC[C@@H](O)C3)cc(Br)c21 ZINC000072178869 KD Annotated Reactive O=C(Cc1ccc2c(c1)CCO2)N/N=C1\C(=O)Nc2cc(C(=O)NCCCO)cc(Br)c21 ZINC000072179073 KD Annotated Reactive O=C(Cc1ccc2c(c1)CCO2)NN=C1C(=O)Nc2cc(C(=O)NCCCN3CCC[C@H]3CO)cc(Br)c21 ZINC000072179269 KD Annotated Reactive COc1cc(OC[C@H](O)CN2CCOCC2)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O ZINC000072179404 KD Annotated Anodyne COc1cc(OC[C@@H](O)CN2CCOCC2)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O ZINC000072179405 KD Annotated Anodyne O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(NC(=O)C(F)(F)F)cc54)CC3)nc2N1 ZINC000072179783 KD Annotated Anodyne CCOC(=O)[C@H](C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)nc(F)nc21)N[C@@H](C)C(=O)OCC ZINC000072179816 KD Annotated Anodyne CCOC(=O)[C@H](C)NP(=O)(CO[C@H](CF)Cn1cnc2c(NC3CC3)nc(N)nc21)N[C@@H](C)C(=O)OCC ZINC000072179817 KD Annotated Anodyne O=C(Cc1ccc2c(c1)CCO2)N/N=C1\C(=O)Nc2cc(C(=O)NCCCN3CCC(O)CC3)cc(Br)c21 ZINC000072180014 KD Annotated Reactive O=C(Cc1ccc2c(c1)CCO2)N/N=C1\C(=O)Nc2cc(C(=O)NCCCN3CC[C@H](O)C3)cc(Br)c21 ZINC000072180046 KD Annotated Reactive CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3[C@@H](O)[C@@H]4[C@H]([C@H](C)C=C5OC(=O)[C@@](C)(O)[C@@]54C)[C@@]13C)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@@]12C ZINC000072180148 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3[C@@H](OC(C)=O)[C@@H]4[C@H]([C@H](C)C=C5OC(=O)[C@@](C)(O)[C@@]54C)[C@@]13C)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@@]12C ZINC000072180244 KD Annotated Anodyne O=C(Cc1ccc2c(c1)CCO2)N/N=C1\C(=O)Nc2cc(C(=O)NCCN3CCOCC3)cc(Br)c21 ZINC000072180271 KD Annotated Reactive O=C(Cc1ccc2c(c1)CCO2)N/N=C1\C(=O)Nc2cc(C(=O)NCN3CCOCC3)cc(Br)c21 ZINC000072180272 KD Annotated Reactive Cn1cc(CC(=O)N/N=C2\C(=O)Nc3ccc(C(=O)N4CCC(NC5CC5)CC4)c(Cl)c32)ccc1=O ZINC000072180853 KD Annotated Reactive Cn1cc(CC(=O)N/N=C2\C(=O)Nc3ccc(C(=O)N4CCC[C@@H]4CN4CCCC4)c(Cl)c32)ccc1=O ZINC000072181111 KD Annotated Reactive Cn1cc(CC(=O)N/N=C2\C(=O)Nc3ccc(C(=O)N4CCC[C@H]4CN4CCCC4)c(Cl)c32)ccc1=O ZINC000072181112 KD Annotated Reactive CN1CCN(C(=O)c2cc(Br)c3c(c2)NC(=O)/C3=N\NC(=O)Cc2ccc3onc(N)c3c2)CC1 ZINC000072181241 KD Annotated Reactive O=C1NCC[C@H]1N(CCNC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCNC1=O ZINC000072181725 KD Annotated Anodyne O=C1NCC[C@H]1N(CCNC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCNC1=O ZINC000072181726 KD Annotated Anodyne O=C1NCC[C@@H]1N(CCNC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCNC1=O ZINC000072181727 KD Annotated Anodyne O=C1NCC[C@@H]1N(CCNC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCNC1=O ZINC000072181728 KD Annotated Anodyne CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3ccc4c(c3)c(O)c3c(=O)oc5ccc(C)c6c(=O)oc4c3c56)O[C@H](C)[C@H](O)[C@]2(C)O)[C@@H]1N ZINC000072190220 KD Annotated Bother investigational CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@@H]3[C@H](C(=O)C(C(N)=O)=C(O)[C@H]3N(C)C)C(O)=C1C2=O ZINC000072209399 KD Annotated Mild in-man CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@H]3C(O)=C1C2=O ZINC000072209400 KD Annotated Mild in-man CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N3CCOCC3)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O ZINC000072284057 KD Annotated Clean CC(=O)O[C@H]1C[C@H]2[C@@H]3C[C@H]4O[C@]45[C@H]4O[C@H]4CC(=O)[C@@H]5[C@H]3C[C@@H](O)[C@]2(C)[C@H]1[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000073055714 KD Annotated Anodyne O=C(N/N=C/c1ccc(-c2ccc(F)cc2F)o1)c1ccccc1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000073156603 KD Annotated Reactive CC(C)[C@@H]1NC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)Cc2ccc(cc2)OCCC[C@@H](C=O)NC1=O ZINC000073163059 KD Annotated Mild Cc1ccc2nonc2c1S(=O)(=O)NCCC(=O)N1CCN(c2ccc(Br)cn2)CC1 ZINC000073166803 KD Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(CO2)[C@@H]2[C@H]3C[C@](C)(O)[C@@H](OC=O)CC[C@@](C)(OC(C)=O)[C@H](O3)[C@@H]2[C@H]1C(C)C ZINC000073169264 KD Annotated Anodyne in-vitro O=C(N/N=C/c1ccc(-c2ccc(F)cc2F)o1)c1ccccc1S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000073195670 KD Annotated Reactive Nc1n[nH]cc1C(=O)N1C[C@@H]2C[C@@H](CN(C(=O)CN3CCC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)C2)C1 ZINC000073196960 KD Annotated Anodyne N=C(N)NCCCCN(CC(N)=O)C(=O)C[C@@H]1C(=O)N(CCc2ccc(Cl)cc2)CC(=O)N1CCc1ccc(Cl)cc1 ZINC000073197389 KD Annotated Anodyne N=C(N)NCCCCN(CC(N)=O)C(=O)C[C@H]1C(=O)N(CCc2ccc(Cl)cc2)CC(=O)N1CCc1ccc(Cl)cc1 ZINC000073197390 KD Annotated Anodyne CCN(CC)C(=O)C(=O)NC(C)(C)c1nc(OC)c(OC(C)=O)c(C(=O)NCc2ccc(F)cc2)n1 ZINC000073197863 KD Annotated Anodyne CCN(CC)C(=O)C(=O)NC(C)(C)c1nc(OC)c(OS(C)(=O)=O)c(C(=O)NCc2ccc(F)cc2)n1 ZINC000073197864 KD Annotated Anodyne COC(=O)[C@H](Cc1ccc(O[P@@]2(=O)CO[C@@H](Cn3cnc4c(N)ncnc43)CO2)cc1)NC(=O)[C@@H](N)C(C)C ZINC000073198340 KD Annotated Anodyne COC(=O)[C@H](Cc1ccc(O[P@]2(=O)CO[C@@H](Cn3cnc4c(N)ncnc43)CO2)cc1)NC(=O)[C@@H](N)C(C)C ZINC000073198341 KD Annotated Anodyne CC(C)[C@H](NC(=O)[C@H](C)[N+](C)(C)[O-])C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21 ZINC000073199673 KD Annotated Mild CC(C)[C@H](NC(=O)[C@@H](C)N(C)C=O)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21 ZINC000073199676 KD Annotated Anodyne CC(C)[C@H](NC(=O)[C@H](C)N(C)C=O)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21 ZINC000073199678 KD Annotated Anodyne CC(=O)Nc1nc(C)c(S(=O)(=O)NCCC(=O)N2CCN(c3ccc(Br)cn3)CC2)s1 ZINC000073220481 KD Annotated Anodyne C=CC(=O)N[C@@H]1[C@@H](O)C[C@](SCCCCCCCCCCCC)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO ZINC000073224582 KD Annotated Mild CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(CO)[C@H]4[C@@H](O)C[C@@]32C)C1 ZINC000073224859 KD Annotated Mild O=C(CCNS(=O)(=O)c1ccc(F)c2nonc12)N1CCN(c2ccc(Br)cn2)CC1 ZINC000073240469 KD Annotated Anodyne CC[C@@]1(O)C[C@@H](O[C@@H]2C[C@H](N3CCOCC3)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O ZINC000073242683 KD Annotated Clean CSCCCNC(=O)c1csc(-c2c[s+]c(CCNC(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)[nH]2)n1 ZINC000073242946 KD Annotated Anodyne COC(=O)[C@@H](NCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CN[C@H](C(=O)OC)C(C)C)cccc1C2=O)C(C)C ZINC000073257531 KD Annotated Clean COC(=O)[C@H](NCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CN[C@@H](C(=O)OC)C(C)C)cccc1C2=O)C(C)C ZINC000073257532 KD Annotated Clean CCCCC[C@H](O)[C@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C=C\C=C(\C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1O ZINC000073257678 KD Annotated Anodyne CCCCC[C@@H](O)[C@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C=C\C=C(\C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1O ZINC000073257679 KD Annotated Anodyne CCCCC[C@H](O)[C@@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C=C\C=C(\C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1O ZINC000073257680 KD Annotated Anodyne CCCCC[C@@H](O)[C@@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C=C\C=C(\C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1O ZINC000073257681 KD Annotated Anodyne COC(=O)CSC(=S)Nc1nnc(NC(=S)SCOC(C)=O)n1C(=S)SCC(=O)OC ZINC000073258787 KD Annotated Anodyne CS[C@@H]1NC(c2ccc(Cl)cc2)=C(C#N)C(=O)N1[C@@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000073273532 KD Annotated Reactive CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1c(C#N)cnc3ccccc13)c(=O)n2C ZINC000073274667 KD Annotated Mild CC#CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1ncc3ccccc3c1C#N)c(=O)n2C ZINC000073275216 KD Annotated Mild COC(=O)[C@@H]1CCCN1CC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CN3CCC[C@H]3C(=O)OC)cccc1C2=O ZINC000073276441 KD Annotated Clean CS(=O)(=O)OCCN1CCN(C(=O)c2cccc3c(Nc4ccc(S(=O)(=O)N=C(N)N)cc4)c4ccccc4nc23)CC1 ZINC000073294908 KD Annotated Mild COc1ccc(S(=O)(=O)N2C(=O)N(S(=O)(=O)c3ccc(OC)cc3OC)[C@H](OC)[C@H]2OC)c(OC)c1 ZINC000073311255 KD Annotated Anodyne Cn1cnc(SC2=CC(=O)C=C3S[C@H]4C[C@@]23C2=C(N4)C(=O)c3[nH]cc4c3C2=NCC4)c1C[C@@H](N)C(=O)O ZINC000073316367 KD Annotated Mild COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C[C@@H](C)C(F)(F)F)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000073329993 KD Annotated Mild COC(=O)C1=C(C)N(NC(=O)Nc2ccccc2)C2(N)N(NC(=O)Nc3ccccc3)C(C)=C(C(=O)OC)C12C(=O)OC ZINC000073330396 KD Annotated Anodyne COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)C(OC(=O)C[C@@H](C)N)=C1C3=O ZINC000073332097 KD Annotated Mild COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)[C@@]1(O)C(=O)C=C(OC)C(OC(=O)C[C@@H](C)N)=C1C3=O ZINC000073332100 KD Annotated Mild COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)C(OC(=O)C[C@H](C)N)=C1C3=O ZINC000073332103 KD Annotated Mild COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)[C@@]1(O)C(=O)C=C(OC)C(OC(=O)C[C@H](C)N)=C1C3=O ZINC000073332106 KD Annotated Mild NC(N)=NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)N4CCN(CCO)CC4)cccc23)cc1 ZINC000073369753 KD Annotated Mild CS[C@@H]1NC(c2ccccc2)=C(C#N)C(=O)N1[C@@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000073370203 KD 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](O)[C@H](N)[C@@H]1Br ZINC000073370427 KD Annotated Clean C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]31CO1 ZINC000073371891 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000073386427 KD Annotated Mild C/C(=N\N=C(N)N)c1c(C(=O)OCCCCCCOC(=O)c2nc3sccn3c2/C(C)=N/N=C(N)N)nc2sccn12 ZINC000073390512 KD Annotated Mild C=C1[C@@H](OC(C)=O)/C=C/[C@H]2[C@H]3C(=O)[C@@](C)(OC(C)=O)[C@H]([C@H](OC(C)=O)[C@]4(O)[C@@H](C)C(=O)O[C@H]4[C@H]1Cl)[C@@]23C ZINC000073403949 KD Annotated Mild C=C1C[C@@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@@H](COC)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000073417860 KD Annotated Mild Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@H]2O[C@@H]3CO[PH](O)(S)O[C@@H]3[C@@H]2O)c(=O)[nH]1 ZINC000078938839 KD Annotated Anodyne in-vitro Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@H]2O[C@@H]3CO[PH](O)(S)O[C@H]3[C@@H]2O)c(=O)[nH]1 ZINC000078938850 KD Annotated Anodyne in-vitro CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@@]32O)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12 ZINC000079598007 KD Annotated Anodyne 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](NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@@H](C)O1 ZINC000079608035 KD Annotated Clean COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)N(C)C(=O)[C@H]3[C@@](O)(C(=O)OC)C(=O)N2[C@H]1c1ccccc1 ZINC000008017737 KD Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)N(C)C(=O)[C@H]3[C@@](O)(C(=O)OC)C(=O)N2[C@@H]1c1ccccc1 ZINC000008017744 KD Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)N(C)C(=O)[C@@H]3[C@@](O)(C(=O)OC)C(=O)N2[C@H]1c1ccccc1 ZINC000008017751 KD Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)N(C)C(=O)[C@@H]3[C@@](O)(C(=O)OC)C(=O)N2[C@@H]1c1ccccc1 ZINC000008017758 KD Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@H]1c1ccccc1)C(C(=O)OC)=C3C(=O)OC ZINC000008017979 KD Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)C(C(=O)OC)=C3C(=O)OC ZINC000008017989 KD Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@H]1C(=O)N(C)C(=O)[C@@H]13 ZINC000008018006 KD Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]13 ZINC000008018017 KD Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@H](C(=O)OC)[C@@H]3C(=O)OC ZINC000008018133 KD Annotated Anodyne COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@@H](C(=O)OC)[C@@H]3C(=O)OC ZINC000008018144 KD Annotated Anodyne CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]13 ZINC000008018900 KD Annotated Anodyne COc1cc(O)c2c(O)c3c(c4c2c1[C@@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@@]1(O)CC(O)=C(C(N)=O)C(=O)[C@]1(O)C3=O ZINC000008034225 KD Annotated Mild CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C\[C@@H](C)[C@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C ZINC000008035553 KD Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](C/C=N\OCC[C@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1OC(C)=O ZINC000008035653 KD Annotated Mild COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cn([C@H]2COC[C@H]2O)nn1)NS(=O)(=O)c1ccc(C)cc1 ZINC000008035698 KD Annotated Mild COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N\OC[C@@H](O)[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O)[C@@H]2O)c1 ZINC000008035708 KD 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)N1c1ccc(F)cc1F ZINC000008035801 KD 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)N1Cc1ccc2c(c1)OCO2 ZINC000008035845 KD Annotated Mild COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@@H]2C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]23)cc1 ZINC000008035849 KD Annotated Reactive O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12)OCc1ccccc1 ZINC000008035851 KD Annotated Reactive 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)N1Cc1ccc2c(c1)OCO2 ZINC000008035864 KD Annotated Mild COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@@H]2C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]23)cc1 ZINC000008035877 KD Annotated Reactive 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)N1C1CCCCC1 ZINC000008035966 KD 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)N1C1CCCCC1 ZINC000008035985 KD Annotated Mild COc1cc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@@]3(C[C@@]3(O)[C@@H]6CN7C[C@@H](C)CC[C@H]7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]53O)O[C@]24O)cc(OC)c1OC ZINC000008214963 KD Annotated Anodyne in-vitro CCCCC[C@H](O)[C@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1O ZINC000008214986 KD Annotated Anodyne in-man CCCCC[C@@H](O)[C@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1O ZINC000008214987 KD Annotated Anodyne in-man CCCCC[C@H](O)[C@@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1O ZINC000008214988 KD Annotated Anodyne in-man CCCCC[C@@H](O)[C@@H]1C(=O)O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1O ZINC000008214989 KD Annotated Anodyne in-man C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(CCC(=O)O)c2C)NC1=O ZINC000008218505 KD Annotated Anodyne in-vitro CC(=O)O[C@@H]1C[C@@H](C)O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C(=O)[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H]1O ZINC000008234199 KD Annotated Anodyne in-vitro CC(=O)O[C@]12CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]1(C=O)CC[C@H](OC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O)C2 ZINC000008234210 KD 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)C2=C(O)[C@@H](C)[C@H](O)C3=C2C(=O)C=C(NC1=O)C3=O ZINC000008234411 KD 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)C2=C(O)[C@H](C)[C@@H](O)C3=C2C(=O)C=C(NC1=O)C3=O ZINC000008234412 KD Annotated Mild in-vitro CCCCCCCCCCCC(=O)OCCOC[C@H](OCCO)[C@H]1OC[C@@H](OCCO)[C@H]1OCCO ZINC000008445711 KD Annotated Mild in-man CCCCCCCCCCCC(=O)OCCOC[C@@H](OCCO)[C@H]1OC[C@@H](OCCO)[C@H]1OCCO ZINC000008445712 KD Annotated Mild in-man CCCCCCCCCCCC(=O)OCCOC[C@@H](OCCO)[C@@H]1OC[C@@H](OCCO)[C@H]1OCCO ZINC000008445714 KD Annotated Mild in-man COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)/C=C(/c3ccccc3)C(F)(F)F)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000081181082 KD Annotated Mild COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)/C=C(/c3ccccc3)C(F)(F)F)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@H]2O ZINC000081181083 KD Annotated Mild C[C@@H]1Cc2c(c(O)c3c(=O)cc4oc5c(O)cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c6c(=O)c7c8c(c56)c4c3c2O[C@@]8(O)[C@@H](C)O[C@@H]7C)[C@@H](C)O1 ZINC000081937844 KD Annotated Bother COc1cccc2c1C(=O)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 ZINC000081958528 KD Annotated Clean in-vitro CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000082071083 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000082071084 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000082071112 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000082071113 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000082071114 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000082071115 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000082071133 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000082071134 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OCCOCCN1CCNCC1 ZINC000082071135 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OCCOCCN1CCNCC1 ZINC000082071136 KD Annotated Anodyne NCCN(CCO)CCOC(=O)CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000082072010 KD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 ZINC000082074130 KD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 ZINC000082074134 KD Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)OCCN(CCN)CCO)co2)cc1 ZINC000082074185 KD Annotated Anodyne Cc1ccc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)OCCN(CCN)CCO)co2)cc1 ZINC000082074186 KD Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCCN(CCN)CCO)co1 ZINC000082074231 KD Annotated Anodyne Cc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCCN(CCN)CCO)co1 ZINC000082074233 KD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082075206 KD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 ZINC000082075208 KD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082075408 KD Annotated Bother NCCN(CCO)CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082075410 KD Annotated Bother COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H](C(=O)OCCN(CCN)CCO)C3)cs2)c1 ZINC000082081215 KD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H](C(=O)OCCN(CCN)CCO)C3)cs2)c1 ZINC000082081216 KD Annotated Anodyne O=C(OCCOCCN1CCNCC1)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 ZINC000082081364 KD Annotated Anodyne O=C(OCCOCCN1CCNCC1)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 ZINC000082081365 KD Annotated Anodyne CC(C)[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000082082262 KD Annotated Bother CC(C)[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000082082263 KD Annotated Bother CC(C)[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCOCCN1CCNCC1 ZINC000082082418 KD Annotated Bother CC(C)[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCOCCN1CCNCC1 ZINC000082082419 KD Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1ccccc1N ZINC000082084085 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1ccccc1N ZINC000082084086 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCCCN1CCCC1 ZINC000082084220 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCCCN1CCCC1 ZINC000082084221 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000082084270 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000082084271 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N1CCCNCC1 ZINC000082084283 KD Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N1CCCNCC1 ZINC000082084284 KD Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCOCCN(C)C ZINC000082084333 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCOCCN(C)C ZINC000082084334 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCC(C)(C)N(C)C ZINC000082084339 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCC(C)(C)N(C)C ZINC000082084340 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCCCN(C)C ZINC000082084341 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCCCN(C)C ZINC000082084342 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OC[C@@H]1CCCN1C ZINC000082084347 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OC[C@@H]1CCCN1C ZINC000082084348 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OC[C@H]1CCCN1C ZINC000082084349 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OC[C@H]1CCCN1C ZINC000082084350 KD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCN(C)C)cs2)c1 ZINC000082084381 KD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCN(C)C)cs2)c1 ZINC000082084382 KD Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCOCCN(C)C ZINC000082084449 KD Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCOCCN(C)C ZINC000082084450 KD Annotated Anodyne O=C(OCCOCCN1CCNCC1)[C@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082085278 KD Annotated Bother O=C(OCCOCCN1CCNCC1)[C@@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000082085279 KD Annotated Bother COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OCCOCCN3CCNCC3)cs2)c1 ZINC000082085340 KD Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCCOCCN3CCNCC3)cs2)c1 ZINC000082085341 KD Annotated Anodyne O=C(OCCOCCN1CCNCC1)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082085384 KD Annotated Bother O=C(OCCOCCN1CCNCC1)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 ZINC000082085385 KD Annotated Bother NCCN(CCO)CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 ZINC000082085912 KD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 ZINC000082085913 KD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 ZINC000082085960 KD Annotated Anodyne NCCN(CCO)CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 ZINC000082085961 KD Annotated Anodyne COCCOCCOCC(=O)N(C)CCN(C)c1nc(NC[C@H](C)O)c2cc(OC)c(OC)cc2n1 ZINC000082118154 KD Annotated Anodyne COCCOCCOCC(=O)N(C)CCN(C)c1nc(NC[C@@H](C)O)c2cc(OC)c(OC)cc2n1 ZINC000082118155 KD Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)c3cnccn3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000082118192 KD Annotated Anodyne COc1cc2nc(N(C)CCN(C)C(=O)c3cnccn3)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000082118193 KD Annotated Anodyne COCCOCCOCC(=O)NCCCCNc1nc(NC[C@H](C)O)c2cc(OC)c(OC)cc2n1 ZINC000082118507 KD Annotated Anodyne COCCOCCOCC(=O)NCCCCNc1nc(NC[C@@H](C)O)c2cc(OC)c(OC)cc2n1 ZINC000082118508 KD Annotated Anodyne COc1cc2nc(NCCCNC(=O)C(N)=O)nc(NCCc3cccc(OC)c3OC)c2cc1OC ZINC000082118784 KD Annotated Anodyne COCCOCCOCC(=O)NCC(C)(C)CNc1nc(NC[C@H](C)O)c2cc(OC)c(OC)cc2n1 ZINC000082119467 KD Annotated Anodyne COCCOCCOCC(=O)NCC(C)(C)CNc1nc(NC[C@@H](C)O)c2cc(OC)c(OC)cc2n1 ZINC000082119468 KD Annotated Anodyne C[C@H]1[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O[C@@]2(O)CC(C)(C)O[C@@]12O ZINC000082137958 KD Annotated Anodyne in-vitro CC1(C)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C[C@@H]2C1=CC[C@H]1[C@]3(C)C[C@H]4O[C@H](C(C)(C)O)CC(=O)[C@](C)(O)[C@@H]4[C@@]3(C)CC(=O)[C@]12C ZINC000082138089 KD Annotated Anodyne CC1(C)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C[C@@H]2C1=CC[C@H]1[C@]3(C)C[C@@H](O)[C@H]([C@@]4(C)OC=CC4=O)[C@@]3(C)CC(=O)[C@]12C ZINC000082139896 KD Annotated Anodyne in-vitro C[C@H](CCCCCCCCCO)CCCCCCCCOC[C@@H](CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N ZINC000082140190 KD Annotated Anodyne C[C@H](CCCCCCCCCO)CCCCCCCCOC[C@H](CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N ZINC000082140199 KD 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](O)[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)CCc1ccccc1 ZINC000082140290 KD 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)c4cc(OC)c(OC)c(OC)c4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000082140767 KD 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)c4ccc5c(c4)OCO5)N3[C@@H](C#N)[C@H](C2)N1C ZINC000082140779 KD 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)c4ccco4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000082149361 KD Annotated Mild O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCc3cn(CCF)nn3)CC2)C(=O)N1 ZINC000082149493 KD Annotated Anodyne COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)c4cccs4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000082151780 KD Annotated Mild Nc1nc(N)nc(NCCCNC(=O)CCc2ccc(S(=O)(=O)n3c(C4(O)C=CC(=O)C=C4)cc4ccccc43)cc2)n1 ZINC000082152734 KD Annotated Mild O=C1NC(=O)C(NCc2cn(CCOCCOCCOCCF)nn2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1 ZINC000082152862 KD Annotated Anodyne COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)/C=C/c4ccc(OC)cc4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000082155384 KD Annotated Mild C/C(=N/O)C(=O)N[C@H](C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21)C(C)C ZINC000082157256 KD Annotated Mild CC(C)[C@H](NC(=O)[C@@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]21 ZINC000082157260 KD Annotated Anodyne CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)nc(O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)Cc1cc(F)cc(F)c1 ZINC000082157639 KD Annotated Anodyne COc1cccc(CC(C)(C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c2[nH]c(=O)nc(O)c2F)C(C)C)c1 ZINC000082164820 KD Annotated Anodyne Cc1ccccc1CC(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)nc(O)c1F)C(C)C ZINC000082164905 KD Annotated Anodyne CC1=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=C(C(=O)C[C@H](O)C5)[C@H]4CC[C@@]32C)OC1=O ZINC000082165184 KD Annotated Mild CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000082165730 KD Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000082165732 KD Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CCCCN ZINC000082165733 KD Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CCCCN ZINC000082165735 KD Annotated Anodyne CC1=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)C5=C(CC[C@@H](O)C5)[C@H]4CC[C@@]32C)OC1=O ZINC000082170216 KD Annotated Mild CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)nc(O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)Cc1ccc([N+](=O)[O-])cc1 ZINC000082170226 KD Annotated Bother CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(/C=N\Nc1nc2ccccc2c(=O)[nH]1)=N/Nc1nc2ccccc2c(=O)[nH]1 ZINC000082175407 KD Annotated Mild CC(=O)N[C@@H]1[C@H](OCC(=O)NCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)[C@H](O)[C@H](CO)O[C@@]1(C)OCc1ccccc1 ZINC000082178323 KD Annotated Anodyne CCO[C@H]1SC(SC)=NN1C(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)N1N=C(SC)S[C@H]1OCC ZINC000082181689 KD Annotated Anodyne CCO[C@@H]1SC(SC)=NN1C(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N1N=C(SC)S[C@H]1OCC ZINC000082181690 KD Annotated Anodyne CC(=O)O[C@H]1C[C@]2(C(C)(C)O)C(=C1C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]3(CO3)[C@H]1[C@@H]2OC(C)=O ZINC000082182079 KD Annotated Anodyne CC(=O)O[C@H]1C[C@]2(C(C)(C)O)C(=C1C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]3(CO3)[C@H]1[C@@H]2OC(C)=O ZINC000082182080 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@]2(C(C)(C)O)C(=C1C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]3(CO3)[C@H]1[C@@H]2OC(C)=O ZINC000082182082 KD Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182411 KD Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182414 KD Annotated Anodyne CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182416 KD Annotated Anodyne CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000082182418 KD Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCCN1CCCC1=O)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000082182442 KD Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCCN1CCCC1=O)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 ZINC000082182444 KD Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCCN1CCCC1=O)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000082182490 KD Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCCN1CCCC1=O)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 ZINC000082182492 KD Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@H](NCCCN1CCCC1=O)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000082182494 KD Annotated Anodyne CC(=O)N1CCC2(CC1)C[C@@H](NCCCN1CCCC1=O)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 ZINC000082182495 KD 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]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000082190806 KD Annotated Mild NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCN1CCOCC1 ZINC000082191143 KD Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@H]2N=C(O[C@H]2C)[C@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](C(C)C)NC(=O)[C@H]2N=C(O[C@H]2C)[C@H](C(C)C)NC(=O)[C@H]2N=C1O[C@H]2C ZINC000082191157 KD Annotated Anodyne CNC(=O)c1ccc(C(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)c(O)c1O ZINC000082191367 KD Annotated Clean CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082193949 KD Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082193952 KD Annotated Anodyne CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082193957 KD Annotated Anodyne CC(=O)N[C@H]1CCN(C(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C1 ZINC000082193960 KD Annotated Anodyne CCOC(=O)c1c(N2CCOCC2)[nH]c(=O)c(C(c2ccc(N(C)C)cc2)c2c(O)c(C(=O)OCC)c(N3CCOCC3)[nH]c2=O)c1O ZINC000082195451 KD Annotated Anodyne COC(=O)CC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 ZINC000082196381 KD Annotated Anodyne COC(=O)CC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000082196415 KD Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccco1)C3 ZINC000082196455 KD Annotated Anodyne O=C(Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)COCc1ccccc1)CC3)N1CCOCC1 ZINC000082200959 KD Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2[nH]c(=O)c3c(c12)CCN(C(=O)C1CCCC1)C3 ZINC000082200964 KD Annotated Anodyne CCOC(=O)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 ZINC000082200994 KD Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)C(C)(C)OC(C)=O)CC3 ZINC000082201025 KD Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)C(C)(C)OC(C)=O)CC3 ZINC000082201026 KD Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCC(=O)OC)CC3 ZINC000082201029 KD Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCC(=O)OC)CC3 ZINC000082201031 KD Annotated Anodyne CCOC(=O)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000082201047 KD Annotated Anodyne N#Cc1ccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(C3CCC3)nn4CC(=O)N3CCOCC3)C2)cc1 ZINC000082201102 KD Annotated Mild N#Cc1cccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(C3CCC3)nn4CC(=O)N3CCOCC3)C2)c1 ZINC000082201106 KD Annotated Mild CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)N1CCOCC1)CC3 ZINC000082201164 KD Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)N1CCOCC1)CC3 ZINC000082201166 KD Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2[nH]c(=O)c3c(c12)CCN(C(=O)CC(C)C)C3 ZINC000082201212 KD Annotated Anodyne CCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(=O)NCCCN2CCCC2=O)C1 ZINC000082201213 KD Annotated Anodyne COc1cccc(CC(=O)N2CCc3c(c(=O)[nH]c4c3c(C3CCC3)nn4CC(=O)N3CCOCC3)C2)c1 ZINC000082201255 KD Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2[nH]c(=O)c3c(c12)CCN(C(=O)CC(C)C)C3 ZINC000082201284 KD Annotated Anodyne CCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(=O)N(CCOC)CCOC)C1 ZINC000082201287 KD Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2[nH]c(=O)c3c(c12)CCN(C(=O)C1CCC1)C3 ZINC000082201379 KD Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2[nH]c(=O)c3c(c12)CCN(C(=O)C(C)(C)C)C3 ZINC000082201381 KD Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2[nH]c(=O)c3c(c12)CCN(C(=O)C=C(C)C)C3 ZINC000082201384 KD Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2[nH]c(=O)c3c(c12)CCN(C(=O)C1CCC1)C3 ZINC000082201451 KD Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2[nH]c(=O)c3c(c12)CCN(C(=O)C(C)(C)C)C3 ZINC000082201453 KD Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2[nH]c(=O)c3c(c12)CCN(C(=O)C=C(C)C)C3 ZINC000082201454 KD Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2[nH]c(=O)c3c(c12)CCN(C(=O)CC(C)(C)C)C3 ZINC000082201457 KD Annotated Anodyne CC(=O)OCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NCc2ccccc2)C1 ZINC000082201487 KD Annotated Anodyne CCOC(=O)CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@@H](CC)COC)C1 ZINC000082201496 KD Annotated Anodyne CCOC(=O)CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@H](CC)COC)C1 ZINC000082201498 KD Annotated Anodyne CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCCC(=O)OC)CC3 ZINC000082201503 KD Annotated Anodyne CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)CCCC(=O)OC)CC3 ZINC000082201505 KD Annotated Anodyne CCOC(=O)CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 ZINC000082201604 KD Annotated Anodyne CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(=O)N(CCOC)CCOC)C1 ZINC000082201613 KD Annotated Anodyne CCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(=O)N(CCOC)CCOC)C1 ZINC000082201615 KD Annotated Anodyne CCC[C@@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(=O)N(CCOC)CCOC)C1 ZINC000082201619 KD Annotated Anodyne CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(=O)NCCCN2CCCC2=O)C1 ZINC000082222904 KD Annotated Anodyne C=CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(=O)NCCCN2CCCC2=O)C1 ZINC000082222905 KD Annotated Mild CC(=O)OCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NCc2ccco2)C1 ZINC000082222911 KD Annotated Anodyne CCC[C@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(=O)N(CCOC)CCOC)C1 ZINC000082223954 KD Annotated Anodyne C=CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(=O)N(CCOC)CCOC)C1 ZINC000082223956 KD Annotated Mild CS[C@@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235160 KD Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235161 KD Annotated Anodyne CS[C@@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235162 KD Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCN ZINC000082235163 KD Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2CCCCN)cc1 ZINC000082235267 KD Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@H]2CCCCN)cc1 ZINC000082235268 KD Annotated Anodyne COc1ccc([C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2CCCCN)cc1 ZINC000082235269 KD Annotated Anodyne COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2CCCCN)cc1 ZINC000082235270 KD Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000082235565 KD Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000082235566 KD Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000082235567 KD Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000082235568 KD Annotated Mild COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CCCCN)C(=O)N2 ZINC000082235569 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CCCCN)C(=O)N2 ZINC000082235570 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CCCCN)C(=O)N2 ZINC000082235571 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CCCCN)C(=O)N2 ZINC000082235572 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 ZINC000082235589 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 ZINC000082235590 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)N2 ZINC000082235591 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C[C@@H](C)SC)C(=O)NCCN1CCOCC1)[C@@H](C)C(=O)N2 ZINC000082235592 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CCSC)C(=O)N2 ZINC000082235601 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](CCSC)C(=O)N2 ZINC000082235602 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CCSC)C(=O)N2 ZINC000082235603 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](CCSC)C(=O)N2 ZINC000082235604 KD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000082235605 KD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000082235606 KD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000082235607 KD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000082235608 KD Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000082235609 KD Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCCCN ZINC000082235610 KD Annotated Anodyne CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000082235611 KD Annotated Anodyne CCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCCCN ZINC000082235612 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000082235613 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCCN)C(=O)N2 ZINC000082235614 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000082235615 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCCN)C(=O)N2 ZINC000082235616 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](C)C(=O)N2 ZINC000082235649 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](C)C(=O)N2 ZINC000082235650 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@H](C)C(=O)N2 ZINC000082235651 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)[C@@H](C)C(=O)N2 ZINC000082235652 KD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC ZINC000082235661 KD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1CCSC ZINC000082235662 KD Annotated Anodyne CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC ZINC000082235663 KD Annotated Anodyne CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1CCSC ZINC000082235664 KD Annotated Anodyne CC[C@H](C)[C@@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082235681 KD Annotated Anodyne CC[C@@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082235682 KD Annotated Anodyne CC[C@H](C)[C@H]1C(=O)Nc2cc(OC)c(OC)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(C)C ZINC000082235683 KD Annotated Anodyne C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000082235697 KD Annotated Mild C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C ZINC000082235698 KD Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@H]1C(C)C ZINC000082235699 KD Annotated Mild C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(OC)c(OC)cc2NC(=O)[C@@H]1C(C)C ZINC000082235700 KD Annotated Mild COc1cc2c(cc1OC)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000082235759 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](C(C)C)C(=O)N2 ZINC000082235760 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000082235761 KD Annotated Anodyne COc1cc2c(cc1OC)C(=O)N([C@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](C(C)C)C(=O)N2 ZINC000082235762 KD Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCCN ZINC000082235783 KD Annotated Anodyne CS[C@H](C)C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCN ZINC000082235784 KD Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCCCN ZINC000082235785 KD Annotated Anodyne CS[C@H](C)C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCCCN ZINC000082235786 KD Annotated Anodyne C[C@@H](O)[C@]1(O)[C@H](O)C[C@H](O[C@@H]2c3cc4c(c(O)c3[C@@H]3C[C@@]2(C)O[C@@]32C=C3CCN=C3N2)C(=O)c2cccc(O)c2C4=O)O[C@@H]1C ZINC000083920705 KD Annotated Clean in-vitro C[C@@H]1O[C@@H](O[C@@H]2c3cc4c(c(O)c3[C@@H]3C[C@@]2(C)O[C@@]32C=C3CCN=C3N2)C(=O)c2cccc(O)c2C4=O)C[C@@H](O)[C@@]1(O)[C@@H](C)O ZINC000083920707 KD Annotated Clean in-vitro C[C@@H](O)[C@@]1(O)[C@H](O)C[C@H](O[C@@H]2c3cc4c(c(O)c3[C@@H]3C[C@@]2(C)O[C@@]32C=C3CCN=C3N2)C(=O)c2cccc(O)c2C4=O)O[C@@H]1C ZINC000083920708 KD Annotated Clean in-vitro C[C@@H]1O[C@@H](O[C@@H]2c3cc4c(c(O)c3[C@@H]3C[C@@]2(C)O[C@@]32C=C3CCN=C3N2)C(=O)c2cccc(O)c2C4=O)C[C@@H](O)[C@]1(O)[C@@H](C)O ZINC000083920710 KD Annotated Clean in-vitro CC[C@]1(NC(=O)N(C)C)[C@@H](N)[C@H](Nc2cccc(C(C)=O)c2)[C@](O)(COC(=O)c2c(C)cccc2O)[C@]1(C)O ZINC000083921062 KD Annotated Anodyne in-vitro CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C[C@H]3C[C@@H](/C=C/C=C/C=C/C(=O)O)[C@]4(C(=O)O[C@@H](CO)C4=O)C(=O)[C@@]32C)[C@H](O)[C@@H]1C ZINC000083921479 KD Annotated Anodyne in-vitro CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C[C@H]3C[C@@H](/C=C/C=C/C=C/C(=O)O)[C@]4(C(=O)O[C@@H](CO)C4=O)C(=O)[C@@]32C)[C@H](O)[C@H]1C ZINC000083921481 KD Annotated Anodyne in-vitro CC(=O)O[C@H]1C[C@@H]2[C@H](C=C[C@H]3C[C@@H](/C=C/C=C/C=C/C(=O)O)[C@]4(C(=O)O[C@@H](CO)C4=O)C(=O)[C@@]32C)[C@H](O)[C@@H]1C ZINC000083921485 KD Annotated Anodyne in-vitro CC(=O)O[C@H]1C[C@@H]2[C@H](C=C[C@H]3C[C@@H](/C=C/C=C/C=C/C(=O)O)[C@]4(C(=O)O[C@@H](CO)C4=O)C(=O)[C@@]32C)[C@H](O)[C@H]1C ZINC000083921487 KD Annotated Anodyne in-vitro Cc1cc2c(c3oc([C@](CO)(O[C@@H]4C[C@H](N(C)C)[C@H](O)[C@H](C)O4)[C@@H]4CO4)cc(=O)c13)C(=O)c1c(O)cccc1C2=O ZINC000083921526 KD Annotated Clean in-vitro Cc1cc2c(c3oc([C@@](CO)(O[C@@H]4C[C@H](N(C)C)[C@H](O)[C@H](C)O4)[C@@H]4CO4)cc(=O)c13)C(=O)c1c(O)cccc1C2=O ZINC000083921530 KD Annotated Clean in-vitro Cc1cc2c(c3oc([C@](CO)(O[C@@H]4C[C@H](N(C)C)[C@H](O)[C@H](C)O4)[C@H]4CO4)cc(=O)c13)C(=O)c1c(O)cccc1C2=O ZINC000083921531 KD Annotated Clean in-vitro Cc1cc2c(c3oc([C@@](CO)(O[C@@H]4C[C@H](N(C)C)[C@H](O)[C@H](C)O4)[C@H]4CO4)cc(=O)c13)C(=O)c1c(O)cccc1C2=O ZINC000083921533 KD Annotated Clean in-vitro CCOC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000083921859 KD Annotated Clean in-vitro CCOC(=O)N[C@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000083921862 KD Annotated Clean in-vitro CCOC(=O)N[C@@H]1C[C@@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000083921863 KD Annotated Clean in-vitro CCOC(=O)N[C@H]1C[C@@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000083921866 KD Annotated Clean 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](N)[C@H](O[C@@H](C[C@@H](C)O)O[C@@H](C)CO)[C@H](C)O1 ZINC000083921919 KD Annotated Clean 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](N)[C@H](O[C@H](C[C@@H](C)O)O[C@@H](C)CO)[C@H](C)O1 ZINC000083921921 KD Annotated Clean 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](N)[C@H](O[C@@H](C[C@H](C)O)O[C@@H](C)CO)[C@H](C)O1 ZINC000083921923 KD Annotated Clean 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](N)[C@H](O[C@H](C[C@H](C)O)O[C@@H](C)CO)[C@H](C)O1 ZINC000083921925 KD Annotated Clean in-vitro CC[C@@]1(O)C[C@H](O)c2cc3c(c(O)c2[C@H]1O[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](C)O1)C(=O)c1c(O)ccc(O)c1C3=O ZINC000083921929 KD Annotated Clean in-vitro COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@@H](OC)[C@](C)(O)C3 ZINC000083921962 KD Annotated Clean in-vitro COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@@H](OC)[C@](C)(O)C3 ZINC000083921963 KD Annotated Clean in-vitro COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@@H]1O[C@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)[C@@H](OC)[C@](C)(O)C3 ZINC000083921965 KD Annotated Clean in-vitro COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)[C@@H](OC)[C@](C)(O)C3 ZINC000083921967 KD Annotated Clean 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]2N[C@H](O)[C@H](C)O[C@H](C[C@@H](C)O)O[C@@H]2[C@@H](C)O1 ZINC000083922006 KD Annotated Clean 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]2N[C@H](O)[C@H](C)O[C@H](C[C@@H](C)O)O[C@@H]2[C@H](C)O1 ZINC000083922008 KD Annotated Clean 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]2N[C@H](O)[C@H](C)O[C@H](C[C@@H](C)O)O[C@H]2[C@@H](C)O1 ZINC000083922010 KD Annotated Clean 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]2N[C@H](O)[C@H](C)O[C@H](C[C@@H](C)O)O[C@H]2[C@H](C)O1 ZINC000083922013 KD Annotated Clean in-vitro COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(CC(C)=O)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000083922105 KD Annotated Clean in-vitro COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(CC(C)=O)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1 ZINC000083922106 KD Annotated Clean in-vitro COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(CC(C)=O)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1 ZINC000083922108 KD Annotated Clean in-vitro COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(CC(C)=O)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@H](C)O1 ZINC000083922110 KD Annotated Clean in-vitro CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O ZINC000083922130 KD Annotated Clean 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](N)[C@@H](O[C@@H](C[C@@H](C)O)O[C@@H](C)C(=O)O)[C@@H](C)O1 ZINC000083922150 KD Annotated Clean 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](N)[C@@H](O[C@@H](C[C@@H](C)O)O[C@@H](C)C(=O)O)[C@H](C)O1 ZINC000083922159 KD Annotated Clean 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](N)[C@H](O[C@@H](C[C@@H](C)O)O[C@@H](C)C(=O)O)[C@@H](C)O1 ZINC000083922161 KD Annotated Clean 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](N)[C@H](O[C@@H](C[C@@H](C)O)O[C@@H](C)C(=O)O)[C@H](C)O1 ZINC000083922164 KD Annotated Clean in-vitro COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@H]2C[C@@H](N(C)C)[C@@H](O)[C@@H](C)O2)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000083922231 KD Annotated Clean in-vitro COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@H]2C[C@@H](N(C)C)[C@@H](O)[C@H](C)O2)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000083922232 KD Annotated Clean in-vitro COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@H]2C[C@@H](N(C)C)[C@H](O)[C@@H](C)O2)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000083922235 KD Annotated Clean in-vitro COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@H]2C[C@@H](N(C)C)[C@H](O)[C@H](C)O2)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000083922237 KD Annotated Clean in-vitro COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O2)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000083922239 KD 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](C)O2)C[C@]1(O)CC(C)=O)C(=O)c1c(O)cccc1C3=O ZINC000083922243 KD Annotated Clean in-vitro 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(=O)c1c(O)ccc(O)c1C3=O ZINC000083922254 KD Annotated Clean in-vitro 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(=O)c1c(O)ccc(O)c1C3=O ZINC000083922256 KD Annotated Clean in-vitro 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(=O)c1c(O)ccc(O)c1C3=O ZINC000083922259 KD Annotated Clean in-vitro 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(=O)c1c(O)ccc(O)c1C3=O ZINC000083922261 KD Annotated Clean in-vitro 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](C)O1)C(=O)c1c(O)ccc(O)c1C3=O ZINC000083922262 KD Annotated Clean in-vitro 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](C)O1)C(=O)c1c(O)ccc(O)c1C3=O ZINC000083922264 KD Annotated Clean in-vitro 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](C)O1)C(=O)c1c(O)ccc(O)c1C3=O ZINC000083922266 KD Annotated Clean in-vitro 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](C)O1)C(=O)c1c(O)ccc(O)c1C3=O ZINC000083922268 KD Annotated Clean in-vitro 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]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000083922269 KD Annotated Clean in-vitro 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]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000083922271 KD Annotated Clean in-vitro 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]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000083922272 KD Annotated Clean in-vitro CC[C@]1(O)C[C@H](O)c2cc3c(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 ZINC000083922273 KD Annotated Clean in-vitro CC[C@@]1(O)C[C@H](O)c2cc3c(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 ZINC000083922274 KD Annotated Clean in-vitro CC[C@]1(O)C[C@@H](O)c2cc3c(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 ZINC000083922275 KD Annotated Clean in-vitro CC[C@@]1(O)C[C@@H](O)c2cc3c(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 ZINC000083922276 KD Annotated Clean in-vitro CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2cc3c(c(O)c2[C@@H]1O)C(=O)c1c(O)ccc(O)c1C3=O ZINC000083922320 KD Annotated Clean in-vitro CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2cc3c(c(O)c2[C@@H]1O)C(=O)c1c(O)ccc(O)c1C3=O ZINC000083922321 KD Annotated Clean in-vitro CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2cc3c(c(O)c2[C@@H]1O)C(=O)c1c(O)ccc(O)c1C3=O ZINC000083922323 KD Annotated Clean in-vitro CC[C@@]1(O)C[C@@H](O[C@@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2cc3c(c(O)c2[C@@H]1O)C(=O)c1c(O)ccc(O)c1C3=O ZINC000083922324 KD Annotated Clean in-vitro CC/C(C)=C1\OC(=O)[C@H](C)[C@@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O ZINC000083922503 KD Annotated Anodyne in-vitro C[C@@H](C/C=C/C=C/CC/C=C\C=C\CCC(C)(C)C)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O ZINC000083922800 KD Annotated Anodyne in-vitro C[C@H](C/C=C/C=C/CC/C=C\C=C\CCC(C)(C)C)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O ZINC000083922803 KD Annotated Anodyne in-vitro C[C@@H](C/C=C/C=C/CC/C=C\C=C\CCC(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O ZINC000083922805 KD Annotated Anodyne in-vitro C[C@H](C/C=C/C=C/CC/C=C\C=C\CCC(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O ZINC000083922806 KD Annotated Anodyne in-vitro COc1c(Cl)ccc2c(=O)c3c(oc12)C1=C2[C@H](OCO1)[C@H](OC)c1cc4c(c(O)c1[C@]2(O)[C@@H]3O)C(=O)N(C)[C@H](OC)[C@@H]4O ZINC000083923325 KD Annotated Anodyne in-vitro COc1c(Cl)ccc2c(=O)c3c(oc12)C1=C2[C@H](OCO1)[C@H](OC)c1cc4c(c(O)c1[C@]2(O)[C@@H]3O)C(=O)N(C)[C@@H](OC)[C@@H]4O ZINC000083923326 KD Annotated Anodyne in-vitro COc1c(Cl)ccc2c(=O)c3c(oc12)C1=C2[C@H](OCO1)[C@H](OC)c1cc4c(c(O)c1[C@]2(O)[C@@H]3O)C(=O)N(C)[C@H](OC)[C@H]4O ZINC000083923329 KD Annotated Anodyne in-vitro COc1c(Cl)ccc2c(=O)c3c(oc12)C1=C2[C@H](OCO1)[C@H](OC)c1cc4c(c(O)c1[C@]2(O)[C@@H]3O)C(=O)N(C)[C@@H](OC)[C@H]4O ZINC000083923331 KD Annotated Anodyne in-vitro CC[C@@H]1C[C@H](C)[C@H](O)/C=C/C=C/C[C@H](C)OC(=O)C[C@H](O)[C@H](OC)[C@@H]1O[C@@H]1O[C@H](C)C[C@@](O)(C(C)=O)[C@H]1O ZINC000083923359 KD Annotated Anodyne in-vitro CC[C@H]1C[C@H](C)[C@H](O)/C=C/C=C/C[C@H](C)OC(=O)C[C@H](O)[C@H](OC)[C@@H]1O[C@@H]1O[C@H](C)C[C@@](O)(C(C)=O)[C@H]1O ZINC000083923363 KD Annotated Anodyne in-vitro CC[C@@H]1C[C@@H](C)[C@H](O)/C=C/C=C/C[C@H](C)OC(=O)C[C@H](O)[C@H](OC)[C@@H]1O[C@@H]1O[C@H](C)C[C@@](O)(C(C)=O)[C@H]1O ZINC000083923367 KD Annotated Anodyne in-vitro CC[C@H]1C[C@@H](C)[C@H](O)/C=C/C=C/C[C@H](C)OC(=O)C[C@H](O)[C@H](OC)[C@@H]1O[C@@H]1O[C@H](C)C[C@@](O)(C(C)=O)[C@H]1O ZINC000083923370 KD Annotated Anodyne in-vitro C[C@@H]1O[C@H](O[C@H]2C[C@H]3O[C@@H](C)[C@]2(O)C2=C3C(=O)c3c(O)c4c(c(O)c3C2=O)[C@@H](C)O[C@H]2CC(=O)O[C@H]42)CC[C@@H]1O ZINC000083924069 KD Annotated Mild in-vitro C[C@@H]1O[C@H]2CC(=O)O[C@@H]2c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@H](O[C@@H]3CC[C@H](O)[C@H](C)O3)[C@]1(O)[C@H](C)O2 ZINC000083924074 KD Annotated Mild in-vitro C[C@@H]1O[C@H](O[C@H]2C[C@H]3O[C@@H](C)[C@]2(O)C2=C3C(=O)c3c(O)c4c(c(O)c3C2=O)[C@@H](C)O[C@@H](CC(=O)O)C4)CC[C@@H]1O ZINC000083924144 KD Annotated Mild in-vitro C[C@@H]1O[C@@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@H](O[C@@H]3CC[C@H](O)[C@H](C)O3)[C@]1(O)[C@H](C)O2 ZINC000083924146 KD Annotated Mild in-vitro COc1cc(O)c2c(c1)C(=O)c1cc3c(c(C)c1C2=O)[C@@H](O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1OC)C[C@](C)(O)C3 ZINC000083924532 KD Annotated Clean in-vitro COc1cc(O)c2c(c1)C(=O)c1cc3c(c(C)c1C2=O)[C@@H](O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1OC)C[C@@](C)(O)C3 ZINC000083924534 KD Annotated Clean in-vitro COc1cc(O)c2c(c1)C(=O)c1cc3c(c(C)c1C2=O)[C@H](O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1OC)C[C@](C)(O)C3 ZINC000083924539 KD Annotated Clean in-vitro COc1cc(O)c2c(c1)C(=O)c1cc3c(c(C)c1C2=O)[C@H](O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1OC)C[C@@](C)(O)C3 ZINC000083924540 KD Annotated Clean in-vitro C[C@H]1O[C@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)c(-c3cc(O)c4c(c3O)C(=O)C3=C(C4=O)[C@H]4OC(=O)C[C@H]4O[C@@H]3C)cc(O)c1C2=O ZINC000083924562 KD Annotated Mild in-vitro C[C@@H]1O[C@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)c(-c3cc(O)c4c(c3O)C(=O)C3=C(C4=O)[C@H]4OC(=O)C[C@H]4O[C@@H]3C)cc(O)c1C2=O ZINC000083924564 KD Annotated Mild in-vitro C[C@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c(-c3cc(O)c4c(c3O)C(=O)C3=C(C4=O)[C@H]4OC(=O)C[C@H]4O[C@@H]3C)cc(O)c1C2=O ZINC000083924567 KD Annotated Mild in-vitro C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c(-c3cc(O)c4c(c3O)C(=O)C3=C(C4=O)[C@H]4OC(=O)C[C@H]4O[C@@H]3C)cc(O)c1C2=O ZINC000083924570 KD Annotated Mild in-vitro C[C@H](N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)(C)C ZINC000084336610 KD Annotated Clean CCCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000084336617 KD Annotated Clean CCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000084336621 KD 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)Oc1ccccc1)C(=O)OC(C)(C)C ZINC000084339028 KD Annotated Clean NCCCC[C@H](N)C(=O)OC[C@H]1O[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O ZINC000084523544 KD Annotated Anodyne NCCCC[C@H](N)C(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O ZINC000084523546 KD Annotated Anodyne C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@]1(CO1)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000084544587 KD Annotated Reactive 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]1O ZINC000084566779 KD Annotated Mild NC(=O)CN1CCN(Cc2nc(-c3cn(CC4CCS(=O)(=O)CC4)c4c(Cl)cccc34)no2)CC1 ZINC000084596920 KD Annotated Anodyne COc1ccc(CCC(=O)c2c(O)cc(O[C@H]3O[C@@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@]3(C)O[C@]3(C)OC(C)(C)[C@](C)(O)[C@](C)(O)[C@H]3O)cc2O)cc1O ZINC000084633718 KD Annotated Anodyne COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@]3(C)O[C@]3(C)OC(C)(C)[C@](C)(O)[C@](C)(O)[C@H]3O)cc2O)cc1O ZINC000084633720 KD Annotated Anodyne CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)[C@@H](O)[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000084652210 KD Annotated Anodyne CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O ZINC000084652484 KD Annotated Anodyne C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@@H]2[C@@](C)([C@@H](OC(C)=O)C[C@H]1OC(C)=O)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]21CO1 ZINC000084653895 KD Annotated Mild Nn1c(CS(=O)(=O)Nc2ccccc2)nnc1CS(=O)(=O)c1c[nH]cc1S(=O)(=O)c1ccccc1 ZINC000084654007 KD Annotated Anodyne Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)c3c[nH]cc3S(=O)(=O)c3ccc(C)cc3)n2N)cc1 ZINC000084654008 KD Annotated Anodyne C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]2(CO2)[C@@H]1[C@@H]3OC(C)=O ZINC000084654452 KD Annotated Mild CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@](O)([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@H]6OC(=O)c1ccccc1 ZINC000084654639 KD Annotated Anodyne O=S(=O)(Cc1nnc(CS(=O)(=O)c2c[nH]nc2S(=O)(=O)c2ccccc2)o1)Nc1ccccc1 ZINC000084655392 KD Annotated Anodyne O=C(O)[C@@H]1CSc2c(-c3cn([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)nn3)c(Cc3cccc4ccccc34)c(Br)c(=O)n21 ZINC000084668930 KD Annotated Anodyne CC1=C2C3=C4C(=C[C@H]5[C@@]6(C)[C@@H]7C[C@@H]7[C@@]7(O)COC(=O)/C(C)=C/COC(=O)CCC(=O)OCC8=C(C[C@@H]76)[C@@]35OC8=O)[C@H]3C[C@H]3[C@]4(C)[C@@H](O)[C@@]2(O)OC1=O ZINC000084668991 KD Annotated Anodyne NCCCNCCCNCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCCNCCCNCCCN)C4=O)cc2C1=O ZINC000084669405 KD Annotated Anodyne CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)c2ocnc2C)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000084669820 KD Annotated Anodyne NCCCNCCCCNCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCCNCCCCNCCCN)C4=O)cc2C1=O ZINC000084670143 KD Annotated Anodyne CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cccc(F)c2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O ZINC000084671015 KD Annotated Anodyne CS[C@@]1(CO)C(=O)N2[C@H]3N(C=O)c4ccccc4[C@@]3(c3c[nH]c4ccccc34)[C@H](O)[C@]2(SC)C(=O)N1C ZINC000084671021 KD Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)/C=C/c7ccccc7)[C@@H]5[C@](O)([C@@H](O)[C@@H]6OC)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 ZINC000084671385 KD Annotated Anodyne CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCn4nnc(C5CC5)n4)nn3c2)c1 ZINC000084671994 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@@]3(C)CC(=O)[C@]4(O)C5=C(C=C[C@]4(O)C3)C(=O)c3c(ccc([C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)c3O)C5=O)O[C@H]2C)C=CC1=O ZINC000084672125 KD Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(C[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3ccc(=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 ZINC000084688009 KD Annotated Anodyne c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)n2)CNCCNCCNC3)cc1 ZINC000084690521 KD Annotated Anodyne COc1ccc(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(Cl)c1 ZINC000084703679 KD Annotated Anodyne COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(C3C[C@@H]4CC[C@H](C3)N4C)CC2)c(C)c1 ZINC000084704914 KD Annotated Anodyne CCN1C(=O)[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@@]1(OC(C)=O)[C@@H](O)[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1 ZINC000084707231 KD Annotated Anodyne Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)c3c[nH]nc3S(=O)(=O)c3ccc(C)cc3)n2N)cc1 ZINC000084709488 KD 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[C@@]5(O)C=C4)O[C@@H]3C)O[C@H]2C)C=CC1=O ZINC000084711395 KD Annotated Mild O=C(O)[C@@H]1CSc2c(-c3cn([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)nn3)c(Cc3cccc4ccccc34)cc(=O)n21 ZINC000084711974 KD Annotated Anodyne COC[C@]12CN(C)[C@@H]3[C@@H]4[C@H](OC)[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)c3ccccc3)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000084714144 KD Annotated Anodyne Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)/C=C/S(=O)(=O)c3ccc(C)cc3)n2N)cc1 ZINC000084717173 KD Annotated Anodyne CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)c7ccccc7)[C@@H]5[C@](O)([C@@H](O)[C@@H]6OC)[C@@H](C[C@H]23)[C@@H]14 ZINC000084724402 KD Annotated Anodyne CS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2cc(Cl)sc2S(N)(=O)=O)CS3)cc1 ZINC000084725175 KD Annotated Anodyne COc1cc(/C=N\OCC(CO/N=C/Cn2ccc(=O)[nH]c2=O)CO/N=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O ZINC000084725480 KD Annotated Mild O=S(=O)(Cc1nnc(CS(=O)(=O)[C@@H]2CNN=C2S(=O)(=O)c2ccccc2)s1)Nc1ccccc1 ZINC000084726461 KD Annotated Anodyne O=S(=O)(Cc1nnc(CS(=O)(=O)[C@H]2CNN=C2S(=O)(=O)c2ccccc2)s1)Nc1ccccc1 ZINC000084726467 KD Annotated Anodyne Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)[C@@H]3CNN=C3S(=O)(=O)c3ccc(C)cc3)s2)cc1 ZINC000084726470 KD Annotated Anodyne Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)[C@H]3CNN=C3S(=O)(=O)c3ccc(C)cc3)s2)cc1 ZINC000084726475 KD Annotated Anodyne C=C1C[C@]23[C@@H]4[C@@H](OC(=O)[C@@H](C)CC)[C@H]1[C@@H](O)[C@H]2[C@]12C[C@@H](OC(=O)CC)C[C@]5(C)[C@H]1[C@H]([C@@H]3O)[N+](C)([C@H]5O)[C@H]42 ZINC000084727656 KD Annotated Mild Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)[C@@H]3CNN=C3S(=O)(=O)c3ccc(C)cc3)o2)cc1 ZINC000084729155 KD Annotated Anodyne Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)[C@H]3CNN=C3S(=O)(=O)c3ccc(C)cc3)o2)cc1 ZINC000084729160 KD Annotated Anodyne O=S(=O)(Cc1nnc(CS(=O)(=O)[C@@H]2CNN=C2S(=O)(=O)c2ccc(Cl)cc2)o1)Nc1ccc(Cl)cc1 ZINC000084729165 KD Annotated Anodyne O=S(=O)(Cc1nnc(CS(=O)(=O)[C@H]2CNN=C2S(=O)(=O)c2ccc(Cl)cc2)o1)Nc1ccc(Cl)cc1 ZINC000084729169 KD Annotated Anodyne Nn1c(CS(=O)(=O)Nc2ccc(Cl)cc2)nnc1CS(=O)(=O)c1c[nH]nc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000084729329 KD Annotated Anodyne C/C(=N/NC(=N)N)c1cc(NC(=O)NCCCCCCNC(=O)Nc2cc(/C(C)=N\NC(=N)N)cc(/C(C)=N/NC(=N)N)c2)cc(/C(C)=N\NC(=N)N)c1 ZINC000084730717 KD Annotated Mild C/C(=N/NC(=N)N)c1cc(NC(=O)NCCCCCCNC(=O)Nc2cc(/C(C)=N\NC(=N)N)cc(/C(C)=N\NC(=N)N)c2)cc(/C(C)=N\NC(=N)N)c1 ZINC000084730718 KD Annotated Mild COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(C3CCN(C4CC4)CC3)CC2)c(C)c1 ZINC000084732349 KD Annotated Anodyne COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(O[C@H]4O[C@@H]([C@@H](O)CO)CO[C@@H]4OC)cc(OC)c3[C@]2(O)[C@@H]1O ZINC000084733838 KD Annotated Anodyne CC1(C)O[C@H](CC[C@](C)(O)CO)[C@@](C)([C@H]2CC[C@@]3(O)C4=CC(=O)[C@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O1 ZINC000084740214 KD Annotated Anodyne CC1(C)O[C@H](CC[C@@](C)(O)CO)[C@@](C)([C@H]2CC[C@@]3(O)C4=CC(=O)[C@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O1 ZINC000084740216 KD Annotated Anodyne COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(N3CCN(C(C)C)CC3)CC2)c(C)c1 ZINC000084741897 KD Annotated Anodyne CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)OCCOCCOCCO)cc1C2=O ZINC000084758725 KD Annotated Clean CCCC[C@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@H]2O[C@H]2/C=C/C(=O)O1 ZINC000084758825 KD Annotated Anodyne in-man CCCC[C@H]1C/C=C/C=C/C=C/C=C/[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@H]2O[C@H]2/C=C/C(=O)O1 ZINC000084758826 KD Annotated Anodyne in-man CO[C@@H]1C[C@@H](C)O[C@H](O[C@H]2CC[C@@](C)(O)C(=O)/C=C/[C@H]3O[C@H]3[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@H](C)OC(=O)/C=C/[C@@H]2C)[C@H]1O ZINC000084759274 KD Annotated Mild in-man CCCCOC(=O)[C@@H](C)N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000084868427 KD Annotated Clean NCCCC[C@@H]1N[C@@H](Cc2cccs2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2[C@@H](C[C@H]3CCCC[C@@H]32)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1=O ZINC000084899103 KD Annotated Mild NCCCC[C@@H]1N[C@@H](Cc2cccs2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2[C@@H](C[C@@H]3CCCC[C@@H]32)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1=O ZINC000084899104 KD Annotated Mild NCCCC[C@@H]1N[C@@H](Cc2cccs2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2[C@@H](C[C@H]3CCCC[C@H]32)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1=O ZINC000084899108 KD Annotated Mild NCCCC[C@@H]1N[C@@H](Cc2cccs2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2[C@@H](C[C@@H]3CCCC[C@H]32)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1=O ZINC000084899111 KD Annotated Mild COc1ccc(C(=O)O[C@@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@@]3(C[C@@]3(O)[C@@H]6CN7C[C@@H](C)CC[C@@H]7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]53O)O[C@@]42O)cc1OC ZINC000008551982 KD Annotated Anodyne CCCCCCCCCCCC(=O)OCCOC[C@@H](OCCO)[C@@H]1OC[C@@H](OCCO)[C@@H]1OCCO ZINC000008552162 KD Annotated Mild in-man CCCCCCCCCCCC(=O)OCCOC[C@@H](OCCO)[C@H]1OC[C@@H](OCCO)[C@@H]1OCCO ZINC000008552164 KD Annotated Mild in-man CCCCCCCCCCCC(=O)OCCOC[C@H](OCCO)[C@H]1OC[C@@H](OCCO)[C@@H]1OCCO ZINC000008552165 KD Annotated Mild in-man CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3cccc(OC)c3)CC1)C(=O)CO2 ZINC000008583497 KD Annotated Anodyne COc1ccc(COC(=O)NN=C2C[C@H](O)[C@H](O)[C@@H]3[C@@H]2CC[C@H]2C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]23)cc1 ZINC000008585582 KD Annotated Anodyne O=C(NN=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12)OCc1ccccc1 ZINC000008585583 KD Annotated Anodyne CCC1=C2CC[C@H]3C(=O)N(CC(=O)OC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/CCOC)OC(=O)N2C1=O ZINC000008679839 KD Annotated Mild CCN1C(=O)[C@@H]2[C@@H](C[C@@H]3C4=C(C(=O)N5C(=O)O/C(=N\CC6CC6)[C@]5(C)[C@@H]42)[C@H](C)[C@@H]2C(=O)N(CC)C(=O)[C@H]32)C1=O ZINC000008679855 KD Annotated Mild COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000008682290 KD Annotated Clean CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O ZINC000008690366 KD Annotated Bother CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O ZINC000008690386 KD Annotated Bother CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O ZINC000008690387 KD Annotated Bother aggregator CCCOc1ccc(C(=O)N2C[C@]3(CC(c4cccc(NC(=O)[C@@H]5CCC(=O)N5)c4)=NO3)C[C@H]2C(=O)NC2(C(N)=O)CC2)cc1 ZINC000008694109 KD Annotated Anodyne CCCOc1ccc(C(=O)N2C[C@@]3(CC(c4cccc(NC(=O)[C@@H]5CCC(=O)N5)c4)=NO3)C[C@H]2C(=O)NC2(C(N)=O)CC2)cc1 ZINC000008694110 KD Annotated Anodyne NC(=O)C1(NC(=O)[C@@H]2C[C@@]3(CC(c4cccc(NC(=O)[C@@H]5CCC(=O)N5)c4)=NO3)CN2C(=O)Cc2ccc(Cl)cc2)CC1 ZINC000008694117 KD Annotated Anodyne NC(=O)C1(NC(=O)[C@@H]2C[C@@]3(CC(c4cccc(NC(=O)[C@@H]5CCC(=O)N5)c4)=NO3)CN2C(=O)Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000008694120 KD Annotated Anodyne NC(=O)C1(NC(=O)[C@@H]2C[C@]3(CC(c4cccc(NC(=O)[C@@H]5CCC(=O)N5)c4)=NO3)CN2C(=O)Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000008694121 KD Annotated Anodyne COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/O[C@H](C)c1cn([C@@H]2COC[C@H]2O)nn1)NS(=O)(=O)c1ccc(C)cc1 ZINC000008801830 KD Annotated Mild O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N\OC[C@@H](O)COCc4ccco4)[C@@H]3CC[C@H]2C(=O)N1c1ccc(F)cc1F ZINC000008801849 KD Annotated Mild CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N\O[C@H](C)c4cn([C@H](CO)Cc5ccccc5)nn4)[C@@H]3CC[C@H]2C1=O ZINC000008801861 KD Annotated Mild COCC1=C2c3ccccc3[C@H](C[N+](=O)[O-])C(C(=O)OC)(C(=O)OC)C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 ZINC000008860391 KD Annotated Bother CC(=O)O[C@H]1C[C@@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085487024 KD Annotated Anodyne in-vitro biogenic C[C@H](O)CN[C@H](CCCCCCC[C@](O)(CN[C@]1(C)CCN[C@H](N)C1)CC(=O)O)C[C@@H]1CC[C@@H](O)[C@H](C)N1 ZINC000085487924 KD Annotated Anodyne in-vitro biogenic C[C@@H]1N[C@H](CCCCCC[C@H](CO)CC[C@](O)(CN[C@]2(C)CCN[C@H](N)C2)CC(=O)O)CC[C@H]1O ZINC000085487947 KD Annotated Anodyne in-vitro biogenic C[C@@H]1N[C@H](CCCC[C@H]2C#CC[C@@H]3C[C@](C)(CCN3)NC[C@](O)(CC(=O)O)CC[C@H](CO)C2)[C@H]([N+]2=CC=N[CH+]2)C[C@H]1O ZINC000085487957 KD Annotated Mild in-vitro biogenic CNC[C@H](CCCCCC[C@](O)(CN[C@]1(C)CCN[C@H](N)C1)CC(=O)O)CC[C@@H]1CC[C@@H](O)[C@H](C)N1 ZINC000085487977 KD Annotated Anodyne in-vitro biogenic C[C@H]1[C@H](O)CC[C@H]2C[C@@H]([C@H](O)C[C@H]3C#CC[C@@H]4C[C@](C)(CCN4)NC[C@](O)(CC(=O)O)CC[C@H](CO)C3)CCN21 ZINC000085487981 KD Annotated Mild in-vitro biogenic C[C@H](O)CN[C@H](CC[C@H]1C#CC[C@@H]2C[C@](C)(CCN2)NC[C@](O)(CC(=O)O)CC[C@H](CO)C1)C[C@@H]1CC[C@@H](O)[C@H](C)N1 ZINC000085487989 KD Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](C[C@@H](CC=O)CC[C@H]2C#CC[C@@H]3C[C@](C)(CCN3)NC[C@](O)(CC(=O)O)CC[C@H](CO)C2)CC[C@H]1O ZINC000085488011 KD Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](CC[C@H](O)C[C@H]2C#CC[C@@H]3C[C@](C)(CCN3)NC[C@](O)(CC(=O)O)CC[C@H](CO)C2)CC[C@H]1O ZINC000085488022 KD Annotated Mild in-vitro biogenic C[C@H](O)CN[C@H](CC[C@H]1C#CC[C@@H]2C[C@@](C)(CCN2)NC[C@](O)(CC(=O)O)CCCC1)C[C@@H]1CC[C@@H](O)[C@H](C)N1 ZINC000085488038 KD Annotated Mild in-vitro biogenic CNC[C@H](CC[C@@H]1CC[C@@H](O)[C@H](C)N1)C[C@@H]1C#CC[C@@H]2C[C@@](C)(CCN2)NC[C@](O)(CC(=O)O)CC[C@H](CO)C1 ZINC000085488047 KD Annotated Mild in-vitro biogenic C[C@@H]1N[C@H](CC[C@H](O)C[C@@H]2C#CC[C@H]3C[C@](C)(CCN3)NC[C@](O)(CC(=O)O)CCCC2)CC[C@H]1O ZINC000085488056 KD Annotated Mild in-vitro biogenic C[C@H](O)CN[C@H](CCCCCCC[C@](O)(CNC1(C)CCNCC1)CC(=O)O)C[C@@H]1CC[C@@H](O)[C@H](C)N1 ZINC000085488084 KD Annotated Anodyne in-vitro biogenic CN[C@@H]1CC[C@]23c4c1cc(OC)c(OC)c4O[C@H]2c1c(-c2cccc(O)c2)cc2c(c1O[C@H]3O)N[C@@H]1C=C[C@]3(C(=O)O)O[C@@]1(O2)[C@H](O)[C@@H](O)[C@@H]3O ZINC000085488323 KD Annotated Anodyne in-vitro biogenic CNCc1cc(OC)c(OC)c2c1[C@@H]1[C@@H](O)Oc3c4c(cc(-c5cccc(O)c5)c3[C@@H]1O2)O[C@@]12O[C@@](C(=O)O)(C=C[C@H]1N4)[C@@H](O)[C@H](O)[C@H]2O ZINC000085488329 KD Annotated Anodyne in-vitro biogenic CN[C@H]1CCC[C@@H]2Oc3cc(O[C@@H]4O[C@@]5(C(=O)O)[C@@H](NC)CN[C@@](O)([C@H]4O)[C@@H]5O)cc(-c4cccc(O)c4)c3[C@@H]3Oc4c(OC)c(OC)cc1c4[C@H]23 ZINC000085488336 KD Annotated Anodyne in-vitro biogenic CN[C@@H]1CC[C@@]23COc4cc(O[C@@H]5O[C@@]6(C(=O)O)[C@H](NC)CN[C@@](O)([C@H]5O)[C@@H]6O)cc(-c5cccc(O)c5)c4[C@@H]2Oc2c(OC)c(OC)cc1c23 ZINC000085488348 KD Annotated Anodyne in-vitro biogenic CN[C@@H]1CN[C@@]2(O)[C@@H](O)[C@H](Oc3cc4c(c(-c5cccc(O)c5)c3)[C@@H]3Oc5c(ccc(OCNCCC(C)C)c5OC)[C@@H]3[C@H](O)O4)O[C@]1(C(=O)O)[C@H]2O ZINC000085488358 KD Annotated Anodyne in-vitro biogenic CNCc1cc(OC)c(OC)c2c1[C@@H]1[C@H](CNC)Oc3c4c(cc(-c5cccc(O)c5)c3[C@@H]1O2)O[C@@]12O[C@@](C(=O)O)(C=C[C@@H]1N4)[C@@H](O)[C@H](O)[C@H]2O ZINC000085488367 KD Annotated Anodyne in-vitro biogenic CNCc1cc(OC)c(OC)c2c1[C@@H]1COc3c4c(cc(-c5cccc(O)c5)c3[C@@H]1O2)O[C@@]12O[C@@](C(=O)O)(C=C[C@H]1N4)[C@@H](O)[C@H](O)[C@H]2O ZINC000085488373 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(-c4cccc(O)c4)cc4c(c3O[C@@H](O)[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 ZINC000085488389 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@@](C)([C@@H](OC(C)=O)C[C@H]4OC[C@@]34OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085488397 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@H]3[C@@](C)([C@@H](OC(C)=O)C[C@H]4OC[C@]43OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085488401 KD Annotated Anodyne in-vitro biogenic COc1c(OCNC[C@H](C)O)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 ZINC000085488404 KD Annotated Anodyne in-vitro biogenic COc1cc(CCO)c2c(c1OC)O[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 ZINC000085488413 KD Annotated Anodyne in-vitro biogenic CN[C@@H]1CN[C@@]2(O)[C@@H](O)[C@H](Oc3cc4c(c(-c5cccc(O)c5)c3)[C@@H]3Oc5c(ccc(OCNCCC(C)C)c5OC)[C@@H]3CO4)O[C@]1(C(=O)O)[C@H]2O ZINC000085488447 KD Annotated Anodyne in-vitro biogenic CNCc1cc(OC)c(OC)c2c1[C@@H]1COc3c4c(cc(-c5cccc(O)c5)c3[C@@H]1O2)O[C@]1(C=C4)O[C@](CNC)(C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085488452 KD Annotated Anodyne in-vitro biogenic CNC[C@]1(C(=O)O)O[C@@H](Oc2cc3c(c(-c4cccc(O)c4)c2)[C@@H]2Oc4c(OC)c(OC)cc5c4[C@]2(CC[C@@H]5NC)CO3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085488455 KD Annotated Anodyne in-vitro biogenic CNC[C@]1(C(=O)O)O[C@]2(CNc3c(cc(-c4cccc(O)c4)c4c3OC[C@H]3c5ccc(OC)c(OC)c5O[C@@H]43)O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085488474 KD Annotated Anodyne in-vitro biogenic CNCc1cc(OC)c(OC)c2c1[C@@H]1COc3cc(O[C@@H]4O[C@](CNC)(C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc(-c4cccc(O)c4)c3[C@@H]1O2 ZINC000085488477 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(-c4cccc(O)c4)cc4c(c3O[C@@H](O)[C@@H]21)NC[C@@]1(O4)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085488487 KD Annotated Anodyne in-vitro biogenic CNC[C@]1(C(=O)O)O[C@@H](Oc2cc3c(c(-c4cccc(O)c4)c2)[C@@H]2Oc4c(OC)c(OC)cc(CCO)c4[C@@H]2CO3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085488489 KD Annotated Anodyne in-vitro biogenic COc1c(OCNC[C@H](C)O)ccc2c1O[C@H]1c3c(-c4cccc(O)c4)cc4c(c3OC[C@@H]21)NC[C@@]1(O4)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085488493 KD Annotated Anodyne in-vitro biogenic COc1cc(CCO)c2c(c1OC)O[C@H]1c3c(-c4cccc(O)c4)cc4c(c3OC[C@@H]21)NC[C@@]1(O4)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085488497 KD Annotated Anodyne in-vitro biogenic CNC[C@]1(C(=O)O)O[C@]2(C=Cc3c(cc(-c4cccc(O)c4)c4c3OC[C@H]3c5ccc(OC)c(OC)c5O[C@@H]43)O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085488504 KD Annotated Anodyne in-vitro biogenic CNC[C@]1(C(=O)O)O[C@@H](Oc2cc3c(c(-c4ccccc4)c2)[C@@H]2Oc4c(OC)c(OC)cc(CCO)c4[C@@H]2CO3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085488523 KD Annotated Anodyne in-vitro biogenic CNC[C@]1(C(=O)O)O[C@@H](Oc2cc3c(c(-c4cccc(O)c4)c2)[C@@H]2Oc4c(ccc(OC)c4OC)[C@@H]2CO3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085488534 KD Annotated Anodyne in-vitro biogenic COc1cc(CCO)c2c(c1OC)O[C@H]1c3c(-c4ccccc4)cc4c(c3OC[C@@H]21)NC[C@@]1(O4)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085488537 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(-c4cccc(O)c4)cc4c(c3OC[C@@H]21)NC[C@@]1(O4)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085488543 KD Annotated Anodyne in-vitro biogenic COc1cc(CCO)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)O[C@H](O)[C@@H]21 ZINC000085488549 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(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-c3cccc(O)c3)O[C@H](O)[C@@H]21 ZINC000085488553 KD Annotated Anodyne in-vitro biogenic COc1c(OCNC[C@H](C)O)cc(CCO)c2c1O[C@H]1c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3ccccc3)OC[C@@H]21 ZINC000085488555 KD Annotated Anodyne in-vitro biogenic COc1cc(CCO)c2c(c1OC)O[C@H]1c3c(cc(O[C@]4(CO)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3ccccc3)OC[C@@H]21 ZINC000085488559 KD Annotated Anodyne in-vitro biogenic COc1c(OCNC[C@H](C)O)ccc2c1O[C@H]1c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3cccc(O)c3)OC[C@@H]21 ZINC000085488563 KD Annotated Anodyne in-vitro biogenic CNC[C@]1(C(=O)O)O[C@@H](Oc2cc3c(c(-c4ccccc4)c2)[C@@H]2Oc4c(ccc(OC)c4OC)[C@@H]2CO3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085488566 KD Annotated Anodyne in-vitro biogenic COc1cc(CCO)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-c3cccc(O)c3)OC[C@@H]21 ZINC000085488570 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(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)O[C@H](O)[C@@H]21 ZINC000085488602 KD Annotated Anodyne in-vitro biogenic COc1c(OCNC[C@H](C)O)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 ZINC000085488613 KD Annotated Anodyne in-vitro biogenic COc1cc(CCO)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 ZINC000085488616 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3cc(Cc4ccccc4)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](O)[C@@H]21 ZINC000085488632 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3cc(CCc4ccccc4)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](O)[C@@H]21 ZINC000085488647 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3C(C)C)O[C@H](O)[C@@H]21 ZINC000085488658 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(CCC(C)C)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](O)[C@@H]21 ZINC000085488671 KD Annotated Anodyne in-vitro biogenic COc1c(OCNCCC(C)C)ccc2c1O[C@H]1c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 ZINC000085488714 KD Annotated Anodyne in-vitro biogenic Cc1coc2cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O ZINC000085489366 KD Annotated Anodyne in-vitro biogenic CCNc1cc(O[C@@H]2O[C@@]3(CCc4c(OC)c(O)c(OCCc5cccc(CC)c5)c(O)c4C(=O)O[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(OCNC(=N)NC)cc1C(=O)O ZINC000085489371 KD Annotated Anodyne in-vitro biogenic CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)C[C@H](O)C(C)C)cc1O[C@@H]1O[C@H]([C@@H](O)OC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489442 KD Annotated Anodyne in-vitro biogenic CCNc1cc(O[C@@H]2O[C@@]3(CCc4c(OC)c(O)c(OCCc5cccc(CC)c5)c(O)c4C(=O)OC3)[C@@H](O)[C@H](O)[C@H]2O)c(OCNC(=N)NC)cc1C(=O)O ZINC000085489459 KD Annotated Anodyne in-vitro biogenic CCc1cccc(CCOc2cc3c(c(OC)c2O)CC[C@]2(COC3=O)O[C@@H](Oc3cc(N[C@H](C)CO)c(C(=O)O)cc3OCNC(=N)NC)[C@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000085489473 KD Annotated Anodyne in-vitro biogenic CCNc1cc(O[C@@H]2O[C@@]3(CCc4c(OC)c(O)c(OCCc5ccccc5)c(O)c4C(=O)OC3)[C@@H](O)[C@H](O)[C@H]2O)c(OCNC(=N)NCCCCO)cc1C(=O)O ZINC000085489485 KD Annotated Anodyne in-vitro biogenic CCNc1cc(O[C@@H]2O[C@@]3(CCc4c(OC)c(O)c(OCCc5ccccc5)c(O)c4C(=O)OC3)[C@@H](O)[C@H](O)[C@H]2O)c(OCNC(=N)NC)cc1C(=O)O ZINC000085489492 KD Annotated Anodyne in-vitro biogenic CCNc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(OC)c(O)c(OCCc4cccc(CC)c4)c3O)[C@@H](O)[C@H](O)[C@H]2O)c(OCNC(=N)NC)cc1C(=O)O ZINC000085489511 KD Annotated Anodyne in-vitro biogenic COc1c(O)c(OCCc2ccccc2)cc2c1CC[C@]1(COC2=O)O[C@@H](Oc2cc(N[C@H](C)CO)c(C(=O)O)cc2OCNC(=N)NCCCCO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085489518 KD Annotated Anodyne in-vitro biogenic CCNc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(OC)c(O)c(OCCc4ccccc4)c3O)[C@@H](O)[C@H](O)[C@H]2O)c(OCNC(=N)NCCCCO)cc1C(=O)O ZINC000085489541 KD Annotated Anodyne in-vitro biogenic CCNc1cc(O[C@@H]2O[C@@]3(CCc4c(cc(OCCc5ccccc5)c(O)c4OC)C(=O)OC3)[C@@H](O)[C@H](O)[C@H]2O)c(OCNC(=N)NCCCCO)cc1C(=O)O ZINC000085489548 KD Annotated Anodyne in-vitro biogenic CCNc1cc(O[C@@H]2O[C@@]3(CCc4c(cc(OCCc5ccccc5)c(O)c4OC)C(=O)OC3)[C@@H](O)[C@H](O)[C@H]2O)c(OCNC(=N)NC)cc1C(=O)O ZINC000085489552 KD Annotated Anodyne in-vitro biogenic CNC(=N)NCOc1cc(C(=O)O)ccc1O[C@@H]1O[C@@]2(CCc3c(cc(OCCc4ccccc4)c(O)c3OC)C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489605 KD Annotated Anodyne in-vitro biogenic CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OC[C@H]3O[C@@H](Oc4cc(N[C@H](C)CO)c(C(=O)O)cc4OC)[C@H](O)[C@@H](O)[C@@H]3O)c2O)c1 ZINC000085489632 KD Annotated Anodyne in-vitro biogenic COc1cc(C(=O)O)ccc1O[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 ZINC000085489737 KD Annotated Anodyne in-vitro biogenic CNC[C@]1(OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C(=C/c1ccc(O)c(O)c1)c1cccc(CO)c1 ZINC000085490030 KD Annotated Clean in-vitro biogenic O=C(/C=C/c1ccc(O)c(O)c1)O[C@@]1(O)[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C(=C/c1ccc(O)c(O)c1)c1cccc(CO)c1 ZINC000085490038 KD Annotated Clean in-vitro biogenic O=C(/C=C/c1ccc(O)c(O)c1)O[C@@]1(CO)[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C(=C/c1ccc(O)c(O)c1)c1cccc(CO)c1 ZINC000085490046 KD Annotated Clean in-vitro biogenic CCCC[C@H](O)[C@H](O)/C=C/C=C(\C[C@H](O)CO)[C@H](CCC[C@H](CCC(=O)O)NCC)NC[C@H](C)O ZINC000085490835 KD Annotated Anodyne in-vitro biogenic CNC(=N)NC[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)[C@H](C)C/C=C/c1ccccc1 ZINC000085491186 KD Annotated Anodyne in-vitro biogenic C[C@@H](C/C=C/c1ccccc1)CCN[C@H](O)[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 ZINC000085491223 KD Annotated Anodyne in-vitro biogenic COc1cc(/C=C/C(=O)O[C@H]2[C@H](c3c(O)cc(C)c4c(=O)cc(CC(C)=O)oc34)O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O ZINC000085491513 KD Annotated Anodyne in-vitro biogenic COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](c3c(O)cc(C)c4c(=O)cc(CC(C)=O)oc34)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O ZINC000085491520 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@H]3[C@@](C)([C@@H](OC(C)=O)C[C@H]4OC[C@]43O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085492320 KD Annotated Anodyne in-vitro biogenic CC(C)O[C@H]1[C@H](O[C@@H]2OC=C(C(=O)OC3CCCC3)[C@@H](/C=C/c3c[n+](CCO)cc(C(=O)O)c3/N=C(\N)NCCCO)[C@H]2C=C2CCCCC2)O[C@H](CO)[C@@H](O)C1(O)O ZINC000085493175 KD Annotated Mild in-vitro biogenic CC(=O)OC[C@H]1O[C@H](c2c(O)ccc3c2O[C@@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085493428 KD Annotated Anodyne in-vitro biogenic COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(C)C)[C@H](C=C2CCCCC2)[C@@H]1/C=C/c1cc(C(=O)O)c[n+](CCO)c1 ZINC000085493485 KD Annotated Anodyne in-vitro biogenic CCO[C@H]1[C@H](O[C@@H]2OC=C(C(=O)OC)[C@@H](/C=C/c3cc(C(=O)O)c[n+](CCO)c3)[C@H]2C=C2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000085493513 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C(=O)[C@]2(CO)[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@]2(C)[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C ZINC000085504923 KD Annotated Anodyne in-vitro biogenic CNCCC1=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@@]3(c4ccccc4)CCC[C@@H]3N)[C@@H]2C(=O)O)ccc1O ZINC000085504945 KD Annotated Mild in-vitro biogenic N[C@@H]1CCC[C@]1(C[C@@H]1c2cc(O)c(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N(C(=O)/C=C/c2ccc(O)c(CC3=N[CH+]N=C3CCCO)c2)[C@H]1C(=O)O)c1ccccc1 ZINC000085504952 KD Annotated Mild in-vitro biogenic N[C@H]1CCC[C@]1(C[C@@H]1c2cc(O)c(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N(C(=O)/C=C/c2ccc(O)c(CC3=N[CH+]N=C3CCC=O)c2)[C@H]1C(=O)O)c1ccccc1 ZINC000085504959 KD 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](C[C@]3(c4ccccc4)CCC[C@H]3N)[C@@H]2C(=O)O)ccc1O ZINC000085505006 KD Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@@H](C[C@]23CCCC[C@@]2(CO)CNc2ccccc23)c2cc(O)c(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N1C(=O)/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1 ZINC000085505024 KD Annotated Mild in-vitro biogenic N[C@@H]1CCC[C@]1(C[C@@H]1c2cc(O)c(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N(C(=O)/C=C/c2ccc(O)c(CC3=N[CH+]N=C3)c2)[C@H]1C(=O)O)c1ccccc1 ZINC000085505033 KD Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@@H](CC2(c3ccccc3O)CCCC2)c2cc(O)c(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N1C(=O)/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1 ZINC000085505115 KD 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](CCc3ccccc3)[C@@H]2C(=O)O)ccc1O ZINC000085505197 KD Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2[C@H]2[C@H](Cc3ccccc3)C=C[C@]21C(=O)O ZINC000085505209 KD Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@@H](CCc2ccccc2)c2cc(O)c(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N1C(=O)/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1 ZINC000085505218 KD Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@H](CCc2ccccc2CO)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 ZINC000085505235 KD Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@H](CCc2ccccc2O)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 ZINC000085505240 KD Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)N1c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2[C@H]2[C@H](Cc3ccccc3)C=C[C@]21C(=O)O ZINC000085505277 KD Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@H](CCc2ccccc2)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 ZINC000085505284 KD Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)N1c2c(cc(O)c3c2CC[C@@]2(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@]1(CCC1(O)CCCC1)C(=O)O ZINC000085505290 KD Annotated Mild in-vitro biogenic CC(C)C[C@H](O)CC[C@]1(C(=O)O)Cc2cc(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 ZINC000085505298 KD Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@H](CCc2ccccc2)c2cc(O)c3c(c2N1C(=O)/C=C/c1ccc(O)cc1)CC[C@@]1(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085505363 KD Annotated Anodyne in-vitro biogenic CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@@H]4C5=C[C@H](OC)[C@@]6(O)C[C@H]([C@@H]5[C@H]6OC(=O)c5ccc(OC)c(OC)c5)[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]41 ZINC000085505929 KD Annotated Anodyne COc1cc(/C=C/C(=O)O[C@H]2[C@H](c3c(O)cc(C)c4c3O[C@@H](CC(C)=O)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O ZINC000085506101 KD Annotated Anodyne in-vitro biogenic COc1ccc(-c2cc(=O)c3c(O)c(O[C@@]4(O)CCC[C@H](CCO)C4)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1 ZINC000085506506 KD Annotated Anodyne in-vitro biogenic CN[C@H]1CC[C@@H]2C[C@@H]3c4ccccc4C=C(c4cc(O)ccc4-c4cc(=O)c5c(O)c(O)c(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@](O)(CN=C(N)N)[C@H]6O)cc5o4)[C@@H]3[C@@]1(C=O)C2 ZINC000085506879 KD Annotated Mild in-vitro biogenic CNC[C@]1(C=O)CCC[C@@H]2c3ccccc3C=C(c3cc(O)ccc3-c3cc(=O)c4c(O)c(O)c(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@](O)(CN=C(N)N)[C@H]5O)cc4o3)[C@@H]21 ZINC000085506890 KD Annotated Mild in-vitro biogenic CNC[C@@H]1CCC[C@@H]2c3ccccc3C=C(c3cc(O)ccc3-c3cc(=O)c4c(O)c(O)c(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@](O)(CN=C(N)N)[C@H]5O)cc4o3)[C@@H]21 ZINC000085506928 KD Annotated Mild in-vitro biogenic NC(N)=NC[C@@]1(O)[C@@H](O)[C@H](Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5[C@H]5CCC[C@H](O)[C@@H]45)cc(=O)c3c(O)c2O)O[C@H](C(=O)O)[C@H]1O ZINC000085506931 KD Annotated Mild in-vitro biogenic CC[C@H]1c2ccccc2C=C(c2cc(O)ccc2-c2cc(=O)c3c(O)c(O)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@](O)(CN=C(N)N)[C@H]4O)cc3o2)[C@@H]1CNC ZINC000085506955 KD Annotated Mild in-vitro biogenic CC[C@@H]1CC(c2cc(O)ccc2-c2cc(=O)c3c(O)c(O)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@](O)(CN=C(N)N)[C@H]4O)cc3o2)=Cc2ccccc21 ZINC000085506987 KD Annotated Mild in-vitro biogenic NC(N)=NC[C@@]1(O)[C@@H](O)[C@H](Oc2cc3oc(-c4ccc(O)cc4-c4ccc5ccccc5c4)cc(=O)c3c(O)c2O)O[C@H](C(=O)O)[C@H]1O ZINC000085507012 KD Annotated Mild in-vitro biogenic CNC[C@]1(C(=O)O)O[C@@H](Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5CC4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085507048 KD Annotated Clean in-vitro biogenic CNC[C@]1(C(=O)O)O[C@@H](Oc2cc3oc(-c4ccc(O)cc4/C=C/c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085507054 KD Annotated Clean in-vitro biogenic O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4/C=C/c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)C(O)(O)[C@@H]1O ZINC000085507059 KD Annotated Clean in-vitro biogenic O=C(O)[C@H]1O[C@@](CO)(Oc2cc3oc(-c4ccc(O)cc4/C=C/c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085507081 KD Annotated Clean in-vitro biogenic COC(=O)C1=C[C@@H]2CCC=C[C@H]([C@@H]1CC(=O)O)[C@@H]2O[C@]1(CO)O[C@H](CO)[C@]23OC(CCCO)=c4nc([C@H](C)C5CCCCC5)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507177 KD Annotated Anodyne in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@]1(CO)O[C@H](CO)[C@]23OC(CCCO)=c4nc([C@H](C)C5CCCCC5)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507187 KD Annotated Mild in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC2(CCCC2)[C@H]1O[C@]1(CO)O[C@H](CO)[C@]23OC(CCCO)=c4nc([C@H](C)C5CCCC5)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507191 KD Annotated Mild in-vitro biogenic COC(=O)C1=C[C@@H]2CCC=C[C@H]([C@@H]1CC(=O)O)[C@@H]2O[C@@H]1O[C@H](CO)[C@]23OC(CCCO)=c4nc([C@H](C)C5CCCC5)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507196 KD Annotated Anodyne in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@]23OC(CCCO)=c4nc([C@H](C)C5CCCCC5)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507203 KD Annotated Mild in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@]23OC(CCCO)=c4nc([C@H](C)C5CCCC5)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507219 KD Annotated Mild in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3[cH-]c([C@H](C)C4CCCCC4)nc3=C(CCCO)O2)[C@H](O)[C@H]1O ZINC000085507245 KD Annotated Mild in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3[cH-]c([C@H](C)C4CCCCC4)nc3=C(CCCO)O2)[C@H](O)[C@]1(O)CC ZINC000085507246 KD Annotated Mild in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@]2(C=c3[cH-]c([C@H](C)C4CCCC4)nc3=C(CCCO)O2)[C@H](O)[C@]1(O)CC ZINC000085507265 KD Annotated Mild in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)CCCCc1ccccc1 ZINC000085507370 KD Annotated Mild in-vitro biogenic CNCN[C@@](O)(CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CCCCCC14CCCC4)CC(Cc1ccncc1)=C(CNC)[C@H]3C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507423 KD Annotated Anodyne in-vitro biogenic CNCN[C@@](O)(CCC(=O)N[C@@H](CS[C@]12C=C[C@@]3(CCCCCC14CCCC4)CC(Cc1ccncc1)=C(CNC)[C@H]1C(=O)OC2=C13)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507425 KD Annotated Anodyne in-vitro biogenic CNCN[C@@](O)(CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@H](CC(Cc4ccncc4)=C(CNC)[C@H]3C(=O)O2)CC2CCC(CC2)C12CCCC2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507429 KD Annotated Anodyne in-vitro biogenic CNCN[C@@](O)(CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CCCCCC14CCCC4)CC(Cc1ccncc1)=C[C@H]3C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507431 KD Annotated Anodyne in-vitro biogenic C[C@@H]1CC[C@@H]2C[C@@H]3CC(Cc4ccncc4)=C[C@H]4C(=O)OC(=C34)[C@]2(SC[C@H](NC(=O)CC[C@@](N)(O)C(=O)O)C(=O)N[C@@H](O)C(=O)O)C12CCCC2 ZINC000085507465 KD Annotated Anodyne in-vitro biogenic CCC1([C@]2(SC[C@H](NC(=O)CC[C@](O)(NCNC)C(=O)O)C(=O)N[C@@H](O)C(=O)O)CC[C@H]3CC(Cc4ccncc4)=C[C@H]4C(=O)OC2=C34)CCCC1 ZINC000085507483 KD Annotated Anodyne in-vitro biogenic CCC1([C@@H](SC[C@H](NC(=O)CC[C@](O)(NCNC)C(=O)O)C(=O)N[C@@H](O)C(=O)O)C2=C3CCC(Cc4ccncc4)=C[C@H]3C(=O)O2)CCCC1 ZINC000085507507 KD Annotated Anodyne in-vitro biogenic CCC1([C@]2(SC[C@H](NC(=O)CC[C@@](N)(O)C(=O)O)C(=O)N[C@@H](O)C(=O)O)C=C[C@H]3CC(Cc4ccncc4)=C[C@H]4C(=O)OC2=C34)CCCC1 ZINC000085507515 KD Annotated Anodyne in-vitro biogenic CCC1([C@]2(SC[C@H](NC(=O)CC[C@@](N)(O)C(=O)O)C(=O)N[C@@H](O)C(=O)O)CC[C@H]3CC(Cc4ccncc4)=C[C@H]4C(=O)OC2=C34)CCCC1 ZINC000085507519 KD Annotated Anodyne in-vitro biogenic N[C@@](O)(CCC(=O)N[C@@H](CS[C@]12C=C[C@@]3(CCCCCC1)CC(Cc1ccncc1)=C[C@H]1C(=O)OC2=C13)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507537 KD Annotated Anodyne in-vitro biogenic N[C@@](O)(CCC(=O)N[C@@H](CS[C@@H]1CC2CCC(CC2)C[C@H]2CC(Cc3ccncc3)=C[C@H]3C(=O)OC1=C23)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507538 KD Annotated Anodyne in-vitro biogenic CCC1([C@]2(SC[C@H](NC(=O)CC[C@@](N)(O)C(=O)O)C(=O)N[C@@H](O)C(=O)O)CC[C@H]3CC(Cc4ccncc4)=C(CCCO)[C@H]4C(=O)OC2=C34)CCCC1 ZINC000085507541 KD Annotated Anodyne in-vitro biogenic CCC1([C@@H](SC[C@H](NC(=O)CC[C@@](N)(O)C(=O)O)C(=O)N[C@@H](O)C(=O)O)C2=C3CCC(Cc4ccncc4)=C[C@H]3C(=O)O2)CCCC1 ZINC000085507548 KD Annotated Anodyne in-vitro biogenic N[C@@](O)(CCC(=O)N[C@@H](CS[C@@H]1CCCCCC[C@H]2CC(Cc3ccncc3)=C(CCCO)[C@H]3C(=O)OC1=C23)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507552 KD Annotated Anodyne in-vitro biogenic CNCN[C@@H](CCC(=O)N[C@@H](CS[C@@H]1CCCCCC[C@H]2CC(Cc3ccncc3)=C[C@H]3C(=O)OC1=C23)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507556 KD Annotated Anodyne in-vitro biogenic CCC1([C@@H](SC[C@H](NC(=O)CC[C@@](N)(O)C(=O)O)C(=O)N[C@@H](O)C(=O)O)C2=C3CCC(Cc4ccncc4)=C(CCCO)[C@H]3C(=O)O2)CCCC1 ZINC000085507562 KD Annotated Anodyne in-vitro biogenic CCC1([C@@H](SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)O)C(=O)N[C@@H](O)C(=O)O)C2=C3CCC(Cc4ccncc4)=C[C@H]3C(=O)O2)CCCC1 ZINC000085507564 KD Annotated Anodyne in-vitro biogenic N[C@@H](CCC(=O)N[C@@H](CS[C@]12C=C[C@@]3(CCCCCC1)CC(Cc1ccncc1)=C[C@H]1C(=O)OC2=C13)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507578 KD Annotated Anodyne in-vitro biogenic N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1CC2CCC(CC2)C[C@H]2CC(Cc3ccncc3)=C[C@H]3C(=O)OC1=C23)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507580 KD Annotated Anodyne in-vitro biogenic N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1CCCCCC[C@H]2CC(Cc3ccncc3)=C[C@H]3C(=O)OC1=C23)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507583 KD Annotated Anodyne in-vitro biogenic N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1CCCCCC[C@H]2CC(Cc3ccncc3)=C(CCCO)[C@H]3C(=O)OC1=C23)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507584 KD Annotated Anodyne in-vitro biogenic CCC[C@]1(SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)O)C(=O)N[C@@H](O)C(=O)O)CC[C@H]2CC(Cc3ccncc3)=C[C@H]3C(=O)OC1=C23 ZINC000085507602 KD Annotated Anodyne in-vitro biogenic CCC[C@]1(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](O)C(=O)O)C=C[C@H]2CC(Cc3ccncc3)=C[C@H]3C(=O)OC1=C23 ZINC000085507625 KD Annotated Anodyne in-vitro biogenic CCC[C@]1(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](O)C(=O)O)CC[C@H]2CC(Cc3ccncc3)=C[C@H]3C(=O)OC1=C23 ZINC000085507627 KD Annotated Anodyne in-vitro biogenic CCC[C@]1(SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)O)C(=O)N[C@@H](O)C(=O)O)CC[C@H]2CC(Cc3ccccc3)=C[C@H]3C(=O)OC1=C23 ZINC000085507634 KD Annotated Anodyne in-vitro biogenic CCC[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](O)C(=O)O)C1=C2CCC(Cc3ccncc3)=C(CCCO)[C@H]2C(=O)O1 ZINC000085507645 KD Annotated Anodyne in-vitro biogenic CCC[C@@H](SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)O)C(=O)NCC(=O)O)C1=C2CCC(Cc3ccncc3)=C[C@H]2C(=O)O1 ZINC000085507667 KD Annotated Anodyne in-vitro biogenic CCC1([C@]2(SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)O)C(=O)N[C@@H](O)C(=O)O)CC[C@H]3CC=C[C@H]4C(=O)OC2=C34)CCCC1 ZINC000085507697 KD Annotated Anodyne in-vitro biogenic CCC[C@@H](SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)O)C(=O)NCC(=O)O)C1=C2CCC(Cc3ccccc3)=C[C@H]2C(=O)O1 ZINC000085507713 KD Annotated Anodyne in-vitro biogenic CCC1([C@]2(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](O)C(=O)O)CC[C@H]3CC=C[C@H]4C(=O)OC2=C34)CCCC1 ZINC000085507734 KD Annotated Anodyne in-vitro biogenic CNC[C@H](N)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1OOc1cc2c(cc1Cc1cccc(O)c1)OC[C@@H]1c3cc4c(c(CC(C)C)c3O[C@H]21)O[C@H](CO)O4 ZINC000085507988 KD 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)c(Cc5cccc(O)c5CO)cc4OC[C@H]31)O[C@@H](CO)O2 ZINC000085507997 KD 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)c(Cc5cccc(O)c5)cc4OC[C@H]31)O[C@@H](CO)O2 ZINC000085508009 KD Annotated Reactive in-vitro biogenic CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc(OO[C@@H]5[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]5OCCN)cc(Cc5ccc(O)cc5)c4OC[C@H]31)O[C@@H](CO)O2 ZINC000085508063 KD Annotated Reactive in-vitro biogenic CNC[C@H](N)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1OOc1cc2c(cc1Cc1cccc(O)c1)OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4 ZINC000085508113 KD Annotated Reactive in-vitro biogenic NCCO[C@@H]1O[C@@H]2[C@@H](OC(=O)CC(=O)O)CC[C@H]3O[C@@]2(C=C[C@H]3CO)[C@H](O)[C@H]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 ZINC000085508136 KD Annotated Reactive in-vitro biogenic NCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1OOc1cc2c(cc1Cc1cccc(O)c1)OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4 ZINC000085508153 KD Annotated Reactive in-vitro biogenic NCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](OCCCO)[C@H](O)[C@H]1OOc1cc2c(cc1Cc1cccc(O)c1)OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4 ZINC000085508161 KD 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)ccc4OC[C@H]31)OCO2 ZINC000085508166 KD 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)ccc4OC[C@H]31)OCO2 ZINC000085508169 KD Annotated Reactive in-vitro biogenic NCCO[C@@H]1O[C@@H]2[C@@H](OC(=O)CC(=O)O)CC[C@H]3O[C@@]2(CC[C@@H]3CO)[C@H](O)[C@H]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 ZINC000085508183 KD Annotated Reactive in-vitro biogenic CNC(=N)NO[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](O)[C@@H]1OOc1ccc2c(c1)[C@H]1Oc3c(cc4c(c3CC(C)C)OCO4)[C@H]1CO2 ZINC000085508191 KD Annotated Reactive in-vitro biogenic CNC(=N)NO[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](O)[C@@H]1OOc1cc2c(cc1Cc1cccc(O)c1)OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4 ZINC000085508194 KD Annotated Reactive in-vitro biogenic NCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](OCCCO)[C@H](O)[C@H]1OOc1cc(Cc2ccc(O)cc2)c2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 ZINC000085508225 KD Annotated Reactive in-vitro biogenic NCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1OOc1cc(Cc2ccc(O)cc2)c2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 ZINC000085508230 KD Annotated Reactive in-vitro biogenic NCCO[C@@H]1O[C@@H]2[C@@H](OC(=O)CC(=O)O)CC[C@H](CCO)O[C@H]2[C@H](O)[C@H]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 ZINC000085508245 KD Annotated Reactive in-vitro biogenic CC(C)CCc1cc(OO[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2OCCN)cc2c1OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4 ZINC000085508262 KD Annotated Reactive in-vitro biogenic C/N=C(/NCc1ccc(C(=O)O)cc1)NO[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](O)[C@@H]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 ZINC000085508265 KD Annotated Reactive in-vitro biogenic CNC(=N)NO[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](O)[C@@H]1OOc1cc(Cc2ccc(O)cc2)c2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 ZINC000085508270 KD 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(cc3O[C@H]21)OCO4 ZINC000085508281 KD Annotated Reactive in-vitro biogenic CNC(=N)NO[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](O)[C@@H]1OOc1cc(CCC(C)C)c2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 ZINC000085508288 KD Annotated Reactive in-vitro biogenic CCCCCc1cc(OO[C@@H]2[C@@H](ONC(=N)NC)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2O)cc2c1OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4 ZINC000085508307 KD Annotated Reactive in-vitro biogenic N=C(NO[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](O)[C@@H]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4)NC1CCCCC1 ZINC000085508315 KD Annotated Reactive in-vitro biogenic N=C(NO[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](O)[C@@H]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4)NC1CCCC1 ZINC000085508320 KD Annotated Reactive in-vitro biogenic O=C(O)CC(=O)OC[C@H]1O[C@@H](O)[C@H](OOc2cc3c(cc2Cc2cccc(O)c2)OC[C@@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@@H](O)[C@@H]1O ZINC000085508339 KD 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]5O)ccc4OC[C@H]31)OCO2 ZINC000085508345 KD 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(cc3O[C@H]21)O[C@H](CO)O4 ZINC000085508352 KD Annotated Reactive in-vitro biogenic O=C(O)CC(=O)OC[C@H]1O[C@@H](O)[C@H](OOc2cc(Cc3ccc(O)cc3)c3c(c2)[C@H]2Oc4cc5c(cc4[C@H]2CO3)OCO5)[C@@H](O)[C@@H]1O ZINC000085508363 KD Annotated Reactive in-vitro biogenic CNCCCCCCc1cc(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(cc3O[C@H]21)OCO4 ZINC000085508381 KD Annotated Reactive in-vitro biogenic CC(C)CCc1cc(OO[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]2O)cc2c1OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4 ZINC000085508393 KD 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(cc3O[C@H]21)OCO4 ZINC000085508414 KD Annotated Reactive in-vitro biogenic CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](OC(C)=O)C[C@@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085508579 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3C[N+]3=CC5=CC=NC5=C3)CC[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]3O)O[C@@H](Cc3ccccc3)[C@@H]21 ZINC000085508961 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(C[N+]4=CC5=CC=NC5=C4)cc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](Cc3ccccc3)[C@@H]21 ZINC000085508965 KD Annotated Anodyne in-vitro biogenic COc1c2ccc3c1O[C@H]1c4c(C[N+]5=CC6=CC=NC6=C5)cc(O[C@@H]5O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]5O)cc4O[C@@H](Cc4ccc(cc4)CCO2)[C@@H]31 ZINC000085509032 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(C[N+]4=CC5=CC=NC5=C4)cc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3OC3(CCCCC3)[C@@H]21 ZINC000085509058 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3ccc(NO)cc3)OC3(CCCC3)[C@@H]21 ZINC000085509161 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3ccc(N)nc3)OC3(CCCC3)[C@@H]21 ZINC000085509170 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(C[N+]4=CC5=CC=NC5=C4)cc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC3(CCC(=O)CC3)[C@@H]21 ZINC000085509201 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3C[N+]3=CC5=CC=NC5=C3)C#CC[C@@]3(O)[C@@H](COC(=O)CC(=O)O)O[C@@H](O4)[C@H](O)[C@H]3O)OC[C@@H]21 ZINC000085509287 KD Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3C[N+]3=CC5=CC=NC5=C3)CC[C@]3(O)[C@H](O4)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H]3O)OC[C@@H]21 ZINC000085509292 KD Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC3(CCC(=O)CC3)[C@@H]21 ZINC000085509347 KD Annotated Anodyne in-vitro biogenic NCCOc1ccc(/C=C/C(=O)CO[C@@]2(C(=O)O)C[C@@H](O)[C@]3(O)CC[C@]4(C(=O)/C=C/c5cc(O)c(O)cc5CO)CC[C@H]2[C@H]3O4)cc1O ZINC000085509539 KD Annotated Mild in-vitro biogenic NCCOc1ccc(/C=C/C(=O)CO[C@@]2(C(=O)O)C[C@@H](O)[C@H]3OCCC[C@@H](C(=O)/C=C/c4cc(O)c(O)cc4CO)O[C@@H]3C2)cc1O ZINC000085509549 KD Annotated Mild in-vitro biogenic NCCOc1ccc(/C=C/C(=O)CO[C@@]2(C(=O)O)C[C@@H](O)[C@H]3OCCC[C@]4(C(=O)/C=C/c5cc(O)c(O)cc5CO)CC[C@H]2[C@H]3O4)cc1O ZINC000085509558 KD Annotated Mild in-vitro biogenic NCCOc1ccc(/C=C/C(=O)CO[C@@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@H](OC3(C(=O)/C=C/c4cc(O)c(O)cc4CO)CCCCC3)C2)cc1O ZINC000085509563 KD Annotated Mild in-vitro biogenic NCCOc1ccc(/C=C/C(=O)CO[C@@]2(C(=O)O)C[C@@H](O)[C@H]3OCCC[C@@H](C(=O)/C=C/c4ccc(O)c(O)c4)O[C@@H]3C2)cc1O ZINC000085509594 KD Annotated Mild in-vitro biogenic NCCOc1ccc(/C=C/C(=O)CO[C@@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]3O[C@@H](C(=O)/C=C/c4ccc(O)c(O)c4)CC[C@H]32)cc1O ZINC000085509596 KD 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@]2(O)CC[C@]3(C(=O)/C=C/c4cc(O)c(O)cc4CO)CC[C@H]1[C@H]2O3 ZINC000085509634 KD Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(O)c1)CO[C@@]1(C(=O)O)C[C@@H](O)[C@H]2OCCC[C@@H](C(=O)/C=C/c3cc(O)c(O)cc3CO)O[C@@H]2C1 ZINC000085509638 KD 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]1OCCC[C@H](C(=O)/C=C/c1ccc(O)c(O)c1)O2 ZINC000085509660 KD 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](CCO)[C@@H](C(=O)/C=C/c3ccc(O)c(O)c3)O[C@@H]2C1 ZINC000085509663 KD Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(O)c1)CO[C@@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]2O[C@@H](C(=O)/C=C/c3ccc(O)c(O)c3)CC[C@H]21 ZINC000085509679 KD Annotated Mild 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]4CCC[C@@H]5COC[C@@H](CCO)[C@@H]54)[C@H](O)[C@H]3O)c2c1O ZINC000085511255 KD Annotated Anodyne 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]4CCOC[C@@H]4CCCO)[C@H](O)[C@H]3O)c2c1O ZINC000085511375 KD Annotated Anodyne 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]4CCOC[C@@H]4CCO)[C@H](O)[C@H]3O)c2c1O ZINC000085511381 KD Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)[C@H]4CCOC[C@@H]4CCO)[C@H](O)[C@H]3O)c2c1O ZINC000085511446 KD Annotated Anodyne 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)C4CCOCC4)[C@H](O)[C@H]3O)c2c1O ZINC000085511465 KD Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@@H](O)CC[C@H]5CC=CO[C@]54[C@H](O)[C@H]3O)c2c1O ZINC000085511552 KD Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(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)c2c1O ZINC000085511564 KD Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@]5(O)CCCC[C@H]5CC[C@]4(O)[C@H](O)[C@H]3O)c2c1O ZINC000085511570 KD Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H]4[C@@H](OC#CCC5CCC4(O)CC5)[C@H](O)[C@H]3O)c2c1O ZINC000085511577 KD Annotated Mild 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)CCC=O)[C@H](O)[C@H]3O)c2c1O ZINC000085511612 KD Annotated Mild in-vitro biogenic CC(=O)c1c(C)cc2cc(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)c2c1O ZINC000085511628 KD Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CCC(C)C)[C@H](O)[C@H]3O)c2c1O ZINC000085511642 KD Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](C4(O)CCCCC4)[C@@H](O)[C@H](O)[C@H]3O)c2c1O ZINC000085511649 KD Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC4CCCCC4)[C@H](O)[C@H]3O)c2c1O ZINC000085511671 KD Annotated Anodyne in-vitro biogenic CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC4CCCC4)[C@H](O)[C@H]3O)c2c1O ZINC000085511697 KD 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)CCC=O)[C@H](O)[C@H]3O)c2c1O ZINC000085511705 KD Annotated Mild in-vitro biogenic CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC4CCCC4)[C@H](O)[C@H]3O)c2c1O ZINC000085511798 KD Annotated Anodyne in-vitro biogenic COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)c([C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@H]5O)c(O)c5c(=O)c6cc(O)c(O)cc6oc45)cc(O)c3oc2c1 ZINC000085540048 KD Annotated Clean in-vitro biogenic CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(C)=O)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]12C ZINC000085540171 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@H](CO)[C@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085540174 KD Annotated Anodyne in-vitro biogenic CC(=O)OC[C@@H]1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O)C[C@@]3(C(C)(C)O)[C@@H](O)[C@H]12 ZINC000085540248 KD Annotated Anodyne in-vitro biogenic C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](O)[C@@H]2OC(C)=O ZINC000085540297 KD Annotated Mild in-vitro biogenic CC(=O)O[C@H]1[C@@H](O)C2=C(C)[C@@H](O)C[C@@]2(C(C)(C)O)[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@@H](O)[C@@]2(O)CCl ZINC000085540472 KD Annotated Reactive in-vitro biogenic CC(=O)OC[C@@H]1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12 ZINC000085540478 KD Annotated Anodyne in-vitro biogenic CC(=O)OC[C@@H]1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)C3=C(C)[C@@H](OC(C)=O)C[C@@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12 ZINC000085540482 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@@]2(O)[C@H](OC(C)=O)[C@H]3[C@@](C)([C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]34CO4)[C@@H](OC(C)=O)[C@H](O)C(=C1C)C2(C)C ZINC000085540508 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@@]2(O)[C@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](O)C(=C1C)C2(C)C ZINC000085540511 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(CO2)[C@H]2[C@@H](OC(C)=O)[C@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C)C3(C)C ZINC000085540515 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H](OC(C)=O)[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(C)=O)[C@@H]2[C@]12CO2)C3(C)C ZINC000085540518 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@@]2(O)[C@H]3OC[C@]4(OC(C)=O)[C@@H](O)C[C@H](OC(C)=O)[C@@](C)([C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@H]34 ZINC000085540628 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085540684 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@@H]2C(=C[C@H](O)[C@]3(CO)[C@@]2(CO)C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@@H](c4ccoc4)C[C@H]4O[C@]423)C(C)(C)O1 ZINC000085541116 KD Annotated Anodyne in-vitro biogenic CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OO[C@@]2(CC1)[C@]4(C)[C@@]31CO1 ZINC000085541590 KD Annotated Reactive in-vitro biogenic C/C=C(/C)C(=O)O[C@@H]1[C@@H]2[C@@H](CN3C[C@@H](C)CC[C@@H]3[C@@]2(C)O)[C@H]2C[C@]34OC(=O)[C@]5(O)CC[C@@]3(C)[C@@H]5CC[C@@H]4[C@]2(O)[C@H]1O ZINC000085542532 KD Annotated Anodyne in-vitro biogenic COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O)[C@@H](C)O2)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000085546823 KD Annotated Clean C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O[C@H]2CC[C@H](O)[C@H](C)O2)[C@]3(O)[C@@H](C)O1 ZINC000085550698 KD Annotated Mild C/C(=C/C=C\C=C\Cc1cnco1)[C@@H](O)C(C)(C)C(=O)NC/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]1OC(=O)[C@@]2(CO)N(C)C(=O)[C@H](C)[C@@]12O ZINC000085551976 KD Annotated Anodyne C[C@@H]1Cc2cc3c(c(O)c2C(=O)O1)C(=O)C(C1=C(O)C(=O)c2cc4c(c(O)c2C1=O)C(=O)O[C@H](C)C4)=C(N)C3=O ZINC000085552779 KD Annotated Mild C[C@@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@H]1N=C(c2cccc(O)c2O)O[C@@H]1C ZINC000085555488 KD Annotated Clean C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@H]1N=C(c2cccc(O)c2O)O[C@@H]1C ZINC000085555497 KD Annotated Clean in-vitro CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(OC)c1C3=O ZINC000085557101 KD Annotated Clean in-vitro CO[C@@H]1C(=O)C(C(C)=O)=C(O)[C@@]2(O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cccc(O)c4c3O)C[C@@H]12 ZINC000085560197 KD Annotated Mild 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](CO)/C=C(\CO)C(=O)c2c(O)c(C)cc3c2C(=O)C=C(NC1=O)C3=O ZINC000085561912 KD Annotated Anodyne C/C1=C\[C@H](CO)[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(/CO)C(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C1=O)C2=O ZINC000085561930 KD Annotated Anodyne C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2C)NC1=O ZINC000085563470 KD Annotated Anodyne in-vitro COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NCc2ccccc2)[C@H](O)[C@H](C)O1 ZINC000085563642 KD 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](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO ZINC000085565855 KD 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(=O)/C=C/C(C)=C\[C@@H]1CO ZINC000085565856 KD 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(=O)/C=C\C(C)=C\[C@@H]1CO ZINC000085565859 KD Annotated Mild CCOC(=O)[C@H]1Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@]3(O)CCO)c(OC3CCCCC3)c3occ4c3c2[C@@H](C1)C[C@H]1C(=O)NC[C@H]41 ZINC000085567194 KD Annotated Anodyne in-vitro biogenic CCOC(=O)[C@H]1Cc2c(O[C@@H]3O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@H]3O)c(OC3CCCCC3)c3occ4c3c2[C@@H](C1)C[C@H]1C(=O)NC[C@H]41 ZINC000085567217 KD Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2c([C@H]3CNC(=O)C34CCCC4)coc2c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)CCCO ZINC000085567220 KD Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2c([C@H]3CNC(=O)C34CCCC4)coc2c(OC2CCCCC2)c1O[C@@H]1O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085567226 KD Annotated Anodyne in-vitro biogenic CCOC(=O)[C@@H]1Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@]3(O)CCO)c(OC3CCCC3)c3occ4c3c2[C@@H](C1)C[C@H]1C(=O)NC[C@H]41 ZINC000085567229 KD Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2c([C@H]3CNC(=O)C34CCCC4)coc2c(OC2CCCC2)c1O[C@@H]1O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085567233 KD Annotated Anodyne in-vitro biogenic CCOC(=O)[C@@H]1Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@]3(O)CCO)c(OCCCC(C)C)c3occ4c3c2[C@@H](C1)C[C@H]1C(=O)NC[C@H]41 ZINC000085567239 KD Annotated Anodyne in-vitro biogenic CCOC(=O)[C@@H]1Cc2c(O[C@@H]3O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@H]3O)c(OCCCC(C)C)c3occ4c3c2[C@@H](C1)C[C@H]1C(=O)NC[C@H]41 ZINC000085567241 KD Annotated Anodyne in-vitro biogenic CCOC(=O)[C@@H]1Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC3CCCCC3)c3occ4c3c2[C@@H](C1)C[C@H]1C(=O)NC[C@H]41 ZINC000085567256 KD Annotated Anodyne in-vitro biogenic CCOC(=O)[C@@H]1Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC3CCCC3)c3occ4c3c2[C@@H](C1)C[C@H]1C(=O)NC[C@H]41 ZINC000085567260 KD Annotated Anodyne in-vitro biogenic CCOC(=O)[C@@H]1Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OCCCC(C)C)c3occ4c3c2[C@@H](C1)C[C@H]1C(=O)NC[C@H]41 ZINC000085567268 KD Annotated Anodyne in-vitro biogenic CCOC(=O)[C@H]1CCc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC3CCCCC3)c3occ([C@H]4CNC(=O)C4)c23)C1 ZINC000085567275 KD Annotated Anodyne in-vitro biogenic CCOC(=O)[C@@H]1CCc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OCCCC(C)C)c3occ([C@@H]4CNC(=O)C4)c23)C1 ZINC000085567290 KD Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2c(C3CCCCC3)coc2c(OC)c1O[C@@H]1O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085567306 KD Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2c([C@@H]3CNC(=O)C3)coc2c(OC2CCCCC2)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085567317 KD Annotated Anodyne 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(CC(C)C)N1)C2=O ZINC000085568694 KD Annotated Clean 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)CC1)C2=O ZINC000085568707 KD Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3c4c5c(nccc15)NC[C@H](O)CC1=C[C@@]5(O[C@@](CC4)(O3)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)CC1)C2=O ZINC000085568709 KD Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3c4c5c(nccc15)NC[C@H](O)C1(/C=C/[C@]5(CO)O[C@@](CC4)(O3)[C@H](O)[C@@H](O)[C@@H]5O)CCCC1)C2=O ZINC000085568725 KD Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3cc4c(nccc14)NC[C@@H](O)C1(CCCC1)CC[C@]1(CO)O[C@@H](O3)[C@H](O)[C@@H](O)[C@@H]1O)C2=O ZINC000085568734 KD Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3c(c4c(NC[C@H](O)C5CCCCC5)nccc14)CC[C@@]1(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O ZINC000085568743 KD Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3c(c4c(NC[C@H](O)C5CCCC5)nccc14)CC[C@@]1(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O ZINC000085568744 KD Annotated Clean in-vitro biogenic CNC(=N)N[C@@H]1CC[C@@H](Cc2ccc(N)nc2)c2cc3c(c(O)c21)C(=O)c1c(O[C@@H]2O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]2O)cc(OC)cc1C3=O ZINC000085568826 KD Annotated Clean in-vitro biogenic CNC(=N)NCc1c(CCc2ccccc2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O ZINC000085568887 KD Annotated Clean in-vitro biogenic CNC(=N)NCc1c(CC2(c3ccc(N)nc3)CCCCC2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)cc1C2=O ZINC000085568912 KD Annotated Clean in-vitro biogenic COc1cc(O[C@@H]2O[C@H](CO)[C@](O)(CCc3ccnc(N)c3)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(CCc3ccc(N)nc3)cc(O)c1C2=O ZINC000085568944 KD Annotated Clean in-vitro biogenic CCc1c(OC)cc(O[C@@H]2O[C@H](CO)[C@](O)(CCc3ccnc(N)c3)[C@H](O)[C@H]2O)c2c1C(=O)c1cc(C)cc(O)c1C2=O ZINC000085568952 KD Annotated Clean in-vitro biogenic O=C1C[C@@H](c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@H]3O)cc2)Oc2cc(O)ccc21 ZINC000085580709 KD Annotated Anodyne in-man O=C1C[C@@H](c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@H]3OC[C@](O)(COC(=O)c4c[nH]c5ccccc45)[C@H]3O)cc2)Oc2cc(O)ccc21 ZINC000085580714 KD Annotated Anodyne in-man O=C1C[C@@H](c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@H]3O)cc2)Oc2cc(O)ccc21 ZINC000085580718 KD Annotated Anodyne in-man O=C1C[C@@H](c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]3OC[C@](O)(COC(=O)c4c[nH]c5ccccc45)[C@H]3O)cc2)Oc2cc(O)ccc21 ZINC000085580723 KD Annotated Anodyne in-man 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]4CCO)[C@@H](O)[C@@H]3O)cc1 ZINC000085592212 KD 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](CCC2(O)CCCC2)[C@@H](O)CC#CO[C@@H]3CCCO)cc1 ZINC000085592215 KD Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]([C@@H](O)CCCO)[C@]3(O)CC[C@@H]4[C@@H](CO)[C@@H](CCO)C=CO[C@]24[C@H]3O)cc1 ZINC000085592224 KD Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]([C@@H](O)CCCO)[C@@H](O)[C@H](O)[C@]23C[C@H](C2(O)CCCC2)[C@H](CCO)C=CO3)cc1 ZINC000085592225 KD Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]([C@@H](O)CCCO)[C@@H](O)[C@H](O)[C@]2(O)C[C@H](CO)CCC2(O)CCCCC2)cc1 ZINC000085592236 KD Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]([C@@H](O)CCCO)[C@@H](O)[C@H](O)[C@]2(O)C[C@@H](CCCO)C2(O)CCCC2)cc1 ZINC000085592238 KD Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@H]([C@@H](O)CCCO)[C@]3(O)CC[C@H](CC4(O)CCCCC4)[C@@]2(O)[C@H]3O)cc1 ZINC000085592241 KD Annotated Mild in-vitro biogenic Nc1cc(C[C@@H]2CC[C@]3(CO)O[C@@H](Oc4cccc5c4C(=O)[C@@H]4C(O)=CC(Cc6cccc(CO)c6)=C[C@@H]4C5=O)[C@H](O)[C@@]2(O)[C@@H]3O)ccn1 ZINC000085592406 KD Annotated Clean in-vitro biogenic Nc1cc(C[C@@H]2C=C[C@]3(CO)O[C@@H](Oc4cccc5c4C(=O)[C@@H]4C(O)=CC(Cc6cccc(CO)c6)=C[C@@H]4C5=O)[C@H](O)[C@@]2(O)[C@@H]3O)ccn1 ZINC000085592411 KD Annotated Clean in-vitro biogenic Nc1cc(CC[C@@]2(O)[C@@H](O)[C@H](Oc3cccc4c3C(=O)[C@@H]3C(O)=CC(Cc5cccc(CO)c5)=C[C@@H]3C4=O)O[C@H](CO)[C@H]2O)ccn1 ZINC000085592416 KD Annotated Clean in-vitro biogenic CC1=C[C@@H]2C(=O)c3cccc(O[C@@H]4O[C@@]5(CO)CC[C@@H](Cc6ccnc(N)c6)[C@](O)([C@@H]5O)[C@H]4O)c3C(=O)[C@@H]2C(O)=C1 ZINC000085592421 KD Annotated Clean in-vitro biogenic CC1=C[C@@H]2C(=O)c3cccc(O[C@@H]4O[C@@]5(CO)C=C[C@H](Cc6ccnc(N)c6)[C@](O)([C@@H]5O)[C@H]4O)c3C(=O)[C@@H]2C(O)=C1 ZINC000085592422 KD Annotated Clean in-vitro biogenic CNCc1cccc2c1CN(CC(=O)c1c(C3CCCC3)cc3cc(OC)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@]4(O)CO)c3c1O)C2=O ZINC000085592465 KD Annotated Anodyne in-vitro biogenic COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@]2(O)CO)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c3c(c2c1)C=C[C@H]1CCC[C@@H]31 ZINC000085592467 KD Annotated Anodyne in-vitro biogenic COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@]2(O)CO)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c3c(c2c1)CC[C@H]1CCC[C@@H]31 ZINC000085592469 KD Annotated Anodyne in-vitro biogenic COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@]2(O)CO)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c(C3CCCC3)cc2c1 ZINC000085592471 KD Annotated Anodyne in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O2)[C@@H]1O ZINC000085592483 KD Annotated Mild in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1CO)C(=O)C[C@@H](CO)SS[C@H](Cc1ccccc1)[C@@H]([C@H](CN)CC=O)[C@H](O)[C@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085592516 KD Annotated Reactive in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1CO)C(=O)CCSSC[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 ZINC000085592517 KD Annotated Reactive in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CCSSC[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 ZINC000085592518 KD Annotated Reactive in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CCSSC[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 ZINC000085592527 KD Annotated Reactive in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CCSSC[C@@H]([C@H](CN)CC=O)[C@@H](O)[C@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085592530 KD Annotated Reactive in-vitro biogenic CCCC(=O)c1c(C)cc2cc(OC)cc(O[C@H]3O[C@H]([C@@]4(O)C=C[C@H](N)CC4)[C@@H](O)[C@H](O)[C@H]3O)c2c1O ZINC000085592533 KD Annotated Anodyne in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CCSSC[C@@H](CCN)[C@@H](O)[C@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085592534 KD Annotated Reactive in-vitro biogenic COc1cc(O[C@H]2O[C@H]([C@H](O)C[C@H](NC[C@H](C)O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 ZINC000085592538 KD 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(C)=O)c(C)cc2c1CO ZINC000085592542 KD Annotated Anodyne in-vitro biogenic COc1cc(O[C@H]2O[C@H]([C@H](O)C[C@H](O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 ZINC000085592544 KD Annotated Anodyne in-vitro biogenic COc1cc(O[C@H]2O[C@H]([C@H](O)Cc3cccc(O)c3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 ZINC000085592552 KD Annotated Anodyne in-vitro biogenic CNCNc1cc(CC/C(C)=C(\CO)C[C@@]23O[C@]2(C(=O)OCCO)C(=O)c2ccccc2C3=O)ccn1 ZINC000085592657 KD Annotated Clean in-vitro biogenic CC[C@H]1/N=C(\O)C[C@@H](c2ccccc2)/N=C(\O)[C@H]2[C@@H](Cl)[C@@H](Cl)CN2C(=O)[C@@H](CO)/N=C(/O)[C@@H](CO)/N=C/1O ZINC000085592662 KD Annotated Reactive in-man C/C(CCc1ccnc(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)O[C@H](CO)CCCO)C(=O)c1ccccc1C2=O ZINC000085592671 KD Annotated Clean in-vitro biogenic CNC(=N)N[C@@H](C/C(C)=C/C[C@@]12O[C@]1(C(=O)OCCO)C(=O)c1ccccc1C2=O)c1ccnc(N)c1 ZINC000085592681 KD Annotated Clean in-vitro biogenic CNCNc1cc([C@H](C/C(C)=C/C[C@@]23O[C@]2(C(=O)OC)C(=O)c2ccccc2C3=O)NC(=N)NC)ccn1 ZINC000085592682 KD Annotated Clean in-vitro biogenic C=CC[C@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2[C@@H](C)CCN2C1=O ZINC000085592721 KD Annotated Mild NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H]3CCOC4(CCCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OC[C@H](O)CC=O)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000085593044 KD Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H]3CCOC4(CCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000085593073 KD Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H]3CCOC4(CCCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5OCCO)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000085593075 KD Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3CCOC4(CCCCC4)[C@@H]4O[C@H](Oc5c3cc3c(c5O)C(=O)c5ccccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000085593098 KD Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3Cc3cc4c(c(O)c3O[C@H]3O[C@@H](C5(O)CCCCC5)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3ccccc3C4=O)C2=N1 ZINC000085593113 KD Annotated Clean in-vitro biogenic NC(N)=NCc1c(CCc2ccccc2)c2c(c(O)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OCCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085593125 KD Annotated Mild in-vitro biogenic NC(N)=NCc1c(CCc2ccccc2)c2c(c(O)c1O[C@H]1O[C@@H](C3(O)CCCCC3)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)c1ccccc1C2=O ZINC000085593135 KD Annotated Mild in-vitro biogenic O=C1c2ccccc2C(=O)c2c1cc1c(c2O)O[C@H]2O[C@@H](COCC[C@H]1c1ccccc1)[C@H](O)[C@@H](O)[C@@H]2O ZINC000085593149 KD Annotated Clean in-vitro biogenic CCCCC[C@@H]1C[C@@H](N=C(N)N)c2cc3c(c(O)c2O[C@H]2O[C@@H](CO1)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)c1ccccc1C3=O ZINC000085593153 KD 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(CO)c3C=O)c(O)c1C2=O ZINC000085593204 KD 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(CO)c3C=O)c(O)c1C2=O ZINC000085593212 KD 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@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O ZINC000085593214 KD 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(C(N)N)c3C=O)c(O)c1C2=O ZINC000085593216 KD 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]3OCCN=C(N)N)c(Cc3cccc(CO)c3C=O)c(O)c1C2=O ZINC000085593230 KD Annotated Mild in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(C[C@H](O)CCCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O ZINC000085593232 KD Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(CCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O ZINC000085593248 KD 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(C(N)N)c3C=O)c(O)c1C2=O ZINC000085593251 KD 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([C@H](O)c3cccc(C(N)N)c3)c(O)c1C2=O ZINC000085593263 KD 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(C(N)N)c3)c(O)c1C2=O ZINC000085593268 KD 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]3OCCN=C(N)N)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O ZINC000085593270 KD Annotated Mild in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(CCCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O ZINC000085593274 KD 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]3OCCN=C(N)N)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O ZINC000085593278 KD Annotated Mild 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(C(N)N)c3)c(O)c1C2=O ZINC000085593298 KD 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(C3CCNCC3)c(O)c1C2=O ZINC000085593309 KD Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(CCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCNCC3)c(O)c1C2=O ZINC000085593310 KD 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]3OCCN=C(N)N)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O ZINC000085593316 KD Annotated Mild 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]3OCCN=C(N)N)c(C3CCNCC3)c(O)c1C2=O ZINC000085593327 KD Annotated Mild 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(C)c(O)c1C2=O ZINC000085593350 KD Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1/C=C/c1cccc(CCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c1C2=O ZINC000085593353 KD 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]3OCCN=C(N)N)c(C)c(O)c1C2=O ZINC000085593358 KD 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(Cc3cccc(C(N)N)c3)c(O)c1C2=O ZINC000085593433 KD 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(C3CCNCC3)c(O)c1C2=O ZINC000085593442 KD Annotated Mild in-vitro biogenic CC(=O)Oc1ccc2c3c1CC#CC1=C(C=N[CH+]1)Cc1c(O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]4O)c(C)c(O)c(c1C3=O)C2=O ZINC000085593450 KD Annotated Mild in-vitro biogenic CCCCCc1c(O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)c(C)c(O)c2c1C(=O)c1cc(OC(C)=O)cc(CO)c1C2=O ZINC000085593464 KD Annotated Clean in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCCC3)c(O)c1C2=O ZINC000085593466 KD Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1)C(=O)c1c(CC3=C[CH+]N=C3)c(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(CCCCO)c(O)c1C2=O ZINC000085593471 KD Annotated Mild in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCC3)c(O)c1C2=O ZINC000085593476 KD Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1)C(=O)c1c(CC3=C[CH+]N=C3)c(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c1C2=O ZINC000085593480 KD Annotated Mild in-vitro biogenic CC(=O)Oc1cc(CO)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(CCCc3ccccc3)c(O)c1C2=O ZINC000085593490 KD Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(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 ZINC000085593492 KD Annotated Clean in-vitro biogenic CC(=O)Oc1ccc2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCC3)c(O)c1C2=O ZINC000085593511 KD Annotated Clean in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@H](O)[C@](O)(C[N+]2=C(O)C=C4N=CC=C42)[C@H](O)[C@H](O)CO)[C@@](C)(CC[C@H]2CNC(=O)C2)O3)C=C2N=CC=C21 ZINC000085593609 KD Annotated Reactive in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@H](O)[C@](O)(C[N+]2=CC=C4N=CC=C42)[C@H](O)[C@H](O)CO)[C@]2(CC=C[C@@H]([C@@H]4CNC(=O)C4)C2)O3)C=C2N=CC=C21 ZINC000085593612 KD Annotated Reactive in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@H](O)[C@](O)(C[N+]2=CC=C4N=CC=C42)[C@H](O)[C@H](O)CO)[C@]2(CCC[C@@H]([C@@H]4CNC(=O)C4)C2)O3)C=C2N=CC=C21 ZINC000085593616 KD 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@@](CCNC)(CC[C@@H]2CNC(=O)C2)O3)C=C2N=CC=C21 ZINC000085593632 KD Annotated Reactive in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@H](O)[C@](O)(C[N+]2=CC=C4N=CC=C42)[C@H](O)[C@H](O)CO)[C@@](C)(CC[C@@H]2CNC(=O)C2)O3)C=C2N=CC=C21 ZINC000085593641 KD Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@@]1(CC=C[C@@H]([C@@H]2CNC(=O)C2)C1)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593651 KD Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@@]1(CCC[C@H]([C@@H]2CNC(=O)C2)C1)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593656 KD Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@](C)(CC[C@@H]1CNC(=O)C12CCCCC2)[C@H](OOC[C@H](O)[C@](O)(C[N+]1=CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3 ZINC000085593661 KD 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@H](O)[C@](O)(C[N+]1=CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3 ZINC000085593671 KD Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@](C)(CC[C@@H]1CNC(=O)C1)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593686 KD Annotated Reactive in-vitro biogenic CNCC[C@]1(C)Oc2c(cc3c(=O)cc(C)oc3c2[N+]2=CC3=CC=NC3=C2)C[C@H]1OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000085593688 KD Annotated Reactive in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@H](O)[C@](O)(C[N+]2=CC=C4N=CC=C42)[C@H](O)[C@H](O)CO)C(C)(C)O3)C=C2N=CC=C21 ZINC000085593697 KD Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@](C)(C1CCCC1)[C@H](OOC[C@H](O)[C@](O)(C[N+]1=CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3 ZINC000085593710 KD Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@](C)(CC[C@H]1CNC(=O)C12CCCCC2)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593717 KD 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@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593721 KD Annotated Reactive in-vitro biogenic CNCC[C@]1(C)Oc2c(cc3c(=O)cc(C)oc3c2[N+]2=CC3=CC=NC3=C2)C[C@H]1OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000085593726 KD Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)OC(C)(C)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593743 KD Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@](C)(CCCO)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593746 KD Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@](C)(C1CCCC1)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593750 KD Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@](C)(C1CCCCC1)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593754 KD Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(cc2o1)O[C@](C)(C1CCCC1)[C@H](OOC[C@H](O)[C@](O)(C[N+]1=CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3 ZINC000085593784 KD Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(cc2o1)O[C@](C)(CC[C@@H]1CNC(=O)C12CCCCC2)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593787 KD Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(cc2o1)O[C@](C)(C1CCCCC1)[C@H](OOC[C@H](O)[C@](O)(C[N+]1=CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3 ZINC000085593799 KD Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(cc2o1)O[C@](C)(C1CCCCC1)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593815 KD Annotated Reactive in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(C1CCNCC1)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCCN=C(N)N)C3 ZINC000085594088 KD Annotated Mild in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(C1CCNCC1)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCCN=C(N)N)C3 ZINC000085594089 KD Annotated Mild in-vitro biogenic CNCC[C@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc(=O)c4c3O)OC2(C)C)O[C@@H]1CCCN=C(N)N ZINC000085594091 KD Annotated Mild in-vitro biogenic CNCC[C@@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc(=O)c4c3O)OC2(C)C)O[C@@H]1CCCN=C(N)N ZINC000085594092 KD Annotated Mild in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCO)O[C@@H]1CCCN=C(N)N)C3 ZINC000085594128 KD Annotated Mild in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCO)O[C@@H]1CCCN=C(N)N)C3 ZINC000085594130 KD Annotated Mild in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCCO)O[C@@H]1CCCN=C(N)N)C3 ZINC000085594140 KD Annotated Mild in-vitro biogenic Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCCO)O[C@@H]1CCCN=C(N)N)C3 ZINC000085594142 KD Annotated Mild in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@]13C=C[C@@H](SSCCNCCO2)[C@](CO)(O1)[C@]1(O)C[C@H]2C=C[C@@H](O)[C@@H](CO)[C@H]2[C@@]3(O)[C@H]1O ZINC000085594204 KD Annotated Reactive in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@]13C=C[C@@H](SSCCNCCO2)[C@](CO)(O1)[C@]1(O)C[C@@H]2CC[C@H](O)[C@H](CO)[C@H]2[C@@]3(O)[C@H]1O ZINC000085594209 KD Annotated Reactive in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OCCNC2CCCCC2)c1O[C@@H]1O[C@H](CO)[C@]2(O)[C@H](O)[C@@]1(O)[C@@H]1[C@H]3C=C[C@H](O)[C@]1(CO)C=C[C@H]32 ZINC000085594239 KD Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OCCNC2CCCC2)c1O[C@@H]1O[C@H](CO)[C@]2(O)[C@H](O)[C@@]1(O)[C@@H]1[C@H]3C=C[C@@H](O)[C@]1(CO)C=C[C@H]32 ZINC000085594241 KD Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OCCNCCCC(C)C)c1O[C@@H]1O[C@H](CO)[C@]2(O)[C@H](O)[C@@]1(O)[C@@H]1[C@H]3C=C[C@@H](O)[C@]1(CO)C=C[C@H]32 ZINC000085594242 KD Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OCCNC2CCCCC2)c1O[C@@H]1O[C@H](CO)[C@]2(O)C[C@@H]3C=C[C@H](O)[C@@H](CO)[C@@H]3[C@@]1(O)[C@H]2O ZINC000085594249 KD Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OCCNC2CCCCC2)c1O[C@@H]1O[C@H](CO)[C@]2(O)C[C@@H]3CC[C@@H](O)[C@H](CO)[C@H]3[C@@]1(O)[C@H]2O ZINC000085594252 KD Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OCCNC2CCCC2)c1O[C@@H]1O[C@H](CO)[C@]2(O)C[C@@H]3CC[C@@H](O)[C@H](CO)[C@H]3[C@@]1(O)[C@H]2O ZINC000085594254 KD Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OCCNCCCC(C)C)c1O[C@@H]1O[C@H](CO)[C@]2(O)C[C@@H]3C=C[C@H](O)[C@@H](CO)[C@@H]3[C@@]1(O)[C@H]2O ZINC000085594256 KD Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OCCNCCCC(C)C)c1O[C@@H]1O[C@H](CO)[C@]2(O)C[C@@H]3CC[C@@H](O)[C@H](CO)[C@H]3[C@@]1(O)[C@H]2O ZINC000085594259 KD Annotated Anodyne in-vitro biogenic CCCCCCNCCOc1c(O[C@@H]2O[C@H](CO)[C@]3(O)[C@H](O)[C@@]2(O)[C@@H]2[C@H]4C=C[C@H](O)[C@]2(CO)C=C[C@H]43)c(CCC(=O)OCC)cc2ccoc12 ZINC000085594264 KD Annotated Anodyne in-vitro biogenic CCCCCCNCCOc1c(O[C@@H]2O[C@H](CO)[C@]3(O)C[C@@H]4C=C[C@H](O)[C@H](CO)[C@H]4[C@@]2(O)[C@H]3O)c(CCC(=O)OCC)cc2ccoc12 ZINC000085594266 KD Annotated Anodyne in-vitro biogenic CCCCCCNCCOc1c(O[C@@H]2O[C@H](CO)[C@]3(O)C[C@@H]4CC[C@@H](O)[C@@H](CO)[C@H]4[C@@]2(O)[C@H]3O)c(CCC(=O)OCC)cc2ccoc12 ZINC000085594268 KD Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OC)c1O[C@@H]1O[C@H](CO)[C@@]2(O)[C@@H]3C=C[C@H]4[C@H](O)CC[C@@H]3[C@H]4[C@]1(O)[C@H]2O ZINC000085594276 KD Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OC)c1O[C@@H]1O[C@H](CO)[C@]2(O)C[C@@H]3CC[C@@H](O)C[C@@H]3[C@@]1(O)[C@H]2O ZINC000085594280 KD Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OC)c1O[C@@H]1O[C@H](CO)[C@]2(O)C[C@@H]3C=CC=C[C@@]3(CCO)[C@@]1(O)[C@H]2O ZINC000085594288 KD Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@]13C=C[C@@H](SSCCNCCO2)[C@](CO)(O1)[C@@H](O)[C@H](O)[C@H]3O ZINC000085594292 KD Annotated Reactive in-vitro biogenic CC(C)(O)[C@@H]1Cc2c(cc3oc([C@H](O)CCN=C(N)N)c(CCCO)c(=O)c3c2OC2CCCC2)O1 ZINC000085594441 KD Annotated Mild in-vitro biogenic COc1c2c(cc3oc([C@H](O)CCN=C(N)N)c(Cc4ccc(NO)cc4)c(=O)c13)O[C@H](C(C)(C)O)C2 ZINC000085594472 KD Annotated Mild 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)C1CCNCC1)C5)=N[CH+]C=4 ZINC000085594715 KD 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)CCCCO)C5)=N[CH+]C=4 ZINC000085594730 KD 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)(C)O)C5)=N[CH+]C=4 ZINC000085594733 KD 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)CCCO)C5)=N[CH+]C=4 ZINC000085594739 KD 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(c2OCCCO)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1 ZINC000085594757 KD Annotated Reactive in-vitro biogenic CCOC(=O)C1=C/C(=C\C[C@H](C)C[N+]2=CN=C3C(=O)N=C(N)N=C32)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 ZINC000085594982 KD Annotated Anodyne in-vitro biogenic CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4C[C@H](O)[C@H](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 ZINC000085595156 KD Annotated Anodyne COc1cc(/C=C(\C[C@@H]2c3cc(CCO)ccc3CC[C@@H]2CO)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@H]3O[C@]2(O)C=C[C@@H]3NC[C@H](C)O)ccc1O ZINC000085595327 KD Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\C[C@@H]2c3cc(CCO)ccc3C=C[C@@H]2CO)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)ccc1O ZINC000085595332 KD Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\C[C@H](CCO)c2cccc(CCO)c2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@H]3O[C@]2(O)C=C[C@H]3NC[C@H](C)O)ccc1O ZINC000085595338 KD Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\C[C@H](CCO)c2cccc(CCO)c2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@H]3O[C@]2(O)C=C[C@H]3O)ccc1O ZINC000085595347 KD Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\C[C@H]2c3cc(CCO)ccc3CC[C@@H]2CO)C(=O)O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595357 KD Annotated Anodyne in-vitro biogenic COCCC[C@H](/C(=C\c1ccc(O)c(OC)c1)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](O)[C@@H]2CNC[C@@]1(O)O2)c1ccccc1 ZINC000085595360 KD Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\C[C@H](CCO)c2cccc(CCO)c2)C(=O)O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595365 KD Annotated Anodyne in-vitro biogenic CNCC[C@@H]1O[C@@H](O)[C@H](OC(=O)/C(=C/c2ccc(O)c(OC)c2)C[C@H](CCO)c2cccc(CCO)c2)[C@H](OC(C)=O)[C@H]1O ZINC000085595371 KD Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\CCc2ccccc2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)ccc1O ZINC000085595381 KD Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\CCc2cccc(CCO)c2)C(=O)O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595383 KD Annotated Anodyne in-vitro biogenic CNCC[C@@H]1O[C@@H](O)[C@H](OC(=O)/C(=C/c2ccc(O)c(OC)c2)CCc2cccc(CCO)c2)[C@H](OC(C)=O)[C@H]1O ZINC000085595385 KD Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\CCc2ccccc2)C(=O)O[C@H]2[C@H](O)O[C@@H](CNC[C@H](C)O)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595393 KD Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\CCc2ccccc2)C(=O)O[C@H]2[C@H](O)O[C@@H](CO)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595397 KD Annotated Anodyne in-vitro biogenic CNC[C@H]1C[C@@H](O)[C@@H](Cc2cc(OC)c(O)c(OC)c2)[C@H](O)[C@H]1[C@H](CCc1ccc(O)c(OC)c1)OCO ZINC000085595660 KD Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H](OCO)[C@H]2CC[C@H](O)[C@@H](Cc3cc(OC)c(O)c(OCO)c3)[C@@H]2O)ccc1O ZINC000085595664 KD Annotated Anodyne in-vitro biogenic CNC[C@H](NC)C(=O)O[C@H](C[C@H](OC(C)=O)[C@@H](CC[C@H](C)O)CC[C@@H](O)CNC)C1(Cc2ccc(O)c(OC)c2)CCNCC1 ZINC000085596750 KD Annotated Anodyne in-vitro biogenic CNC[C@H](NC)C(=O)O[C@H](C[C@H](OC(C)=O)[C@H](CCCO)CC[C@H](C)O)C1(Cc2ccc(O)c(OC)c2)CCNCC1 ZINC000085596757 KD Annotated Anodyne in-vitro biogenic CNC[C@H](NC)C(=O)O[C@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)C1(Cc2ccc(O)c(OC)c2)CCNCC1 ZINC000085596775 KD Annotated Anodyne in-vitro biogenic CNCC(=O)O[C@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)[C@]1(Cc2ccc(O)c(OC)c2)CCN[C@@H](O)C1 ZINC000085596785 KD Annotated Anodyne in-vitro biogenic CO[C@H]1C(=O)[C@H](C)[C@]2(O)[C@H]3Nc4c(cc(O)c5c4C(=O)c4c(O)ccc(O)c4C5=O)[C@]2(O)[C@@H]1c1ccccc13 ZINC000085597579 KD Annotated Clean CO[C@H]1C(=O)[C@H](C)[C@]2(O)[C@H]3Nc4c(cc(O)c5c4C(=O)c4c(O)ccc(O)c4C5=O)[C@]2(O)[C@@H]1c1c(O)cccc13 ZINC000085598629 KD Annotated Clean O=C(CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)O)C(=O)O)N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)O ZINC000085599514 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](C[C@@H](O)[C@]5(C)[C@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O ZINC000085606690 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](C[C@@H](O)[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O ZINC000085606697 KD Annotated Anodyne C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(CCC(=O)O)c2C)NC1=O ZINC000085626036 KD Annotated Anodyne in-man C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(CCC(=O)O)c2C)NC1=O ZINC000085626047 KD Annotated Anodyne in-vitro CNCOc1c2cc(c3c1O[C@H](O)[C@@H](CC/N=C(\N)NCC(C)C)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OCO)c1C#CC2 ZINC000085626402 KD Annotated Mild in-vitro biogenic CNCOc1c2cc(c3c1O[C@H](O)[C@@H](CCN=C(N)N)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626506 KD Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)O[C@@H](O)[C@H](C4)[C@H](CN=C(N)N)CC#C[C@@H](C3)[C@@H](O)CC(=O)CC2 ZINC000085626520 KD Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)O[C@H](O)[C@H](C[C@@H]1CCNC(N)=N1)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626529 KD Annotated Mild in-vitro biogenic CNCOc1c2cc3c4c1OC[C@@H](C4)[C@@H](CN=C(N)N)CC#C[C@@H](C3)[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626549 KD Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)O[C@H](O)[C@@H](CCN=C(N)N)C3)CC[C@@H](O)CC(=O)CC2 ZINC000085626563 KD Annotated Mild in-vitro biogenic CNCOc1c2cc(c3c1OC[C@H](CCN=C(N)N)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626573 KD Annotated Mild in-vitro biogenic COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OC[C@@H](C4)[C@@H](CN=C(N)N)CC#C[C@H](C3)[C@@H](O)CC(=O)CC2 ZINC000085626580 KD Annotated Mild in-vitro biogenic CN[C@H](CCO)Oc1c2cc(cc1OCO)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626611 KD Annotated Mild in-vitro biogenic CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@@H]([C@H](CCN=C(N)N)CN=C(N)N)CC2=O)c(O)c(OC)c1)OC(C)=O ZINC000085627528 KD Annotated Mild in-vitro biogenic CNC(=N)NC[C@@]1([C@H](C)O)C#C[C@H]2C[C@@H]3C#CCCNC[C@@]4(C3)C[C@H](CCN4)Oc3cc(c(CO)cc3O)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085627792 KD Annotated Mild in-vitro biogenic CNC[C@@]12CCC[C@H]3C#C[C@@]4(CC[C@H](O)C[C@H](OC(C)=O)[C@H]3Cc3cc(c(O)cc3CO)O[C@H](CCN1)C2)[C@@H](O)CC=C[C@H]4NC(=N)NC ZINC000085627804 KD Annotated Mild in-vitro biogenic CNC[C@]12CCC[C@@H]3C#C[C@@](CNC(=N)NC)([C@H](C)O)CC[C@H](O)C[C@H](OC(C)=O)[C@H]3Cc3cc(c(O)cc3C(O)O)O[C@@H](CCN1)C2 ZINC000085627813 KD Annotated Mild in-vitro biogenic CNC[C@]12CCC[C@@H]3C#C[C@](CNC(=N)NC)([C@H](C)O)CC[C@H](O)C[C@H](OC(C)=O)[C@H]3Cc3cc(c(O)cc3CO)O[C@@H](CCN1)C2 ZINC000085627851 KD Annotated Mild in-vitro biogenic CNC(=N)NC[C@@]1([C@H](C)O)C#C[C@H]2CCC[C@H]3C[C@@H](CCN3)Oc3cc(c(C(O)O)cc3O)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085627878 KD Annotated Mild in-vitro biogenic CNC(=N)NC[C@@]1([C@H](C)O)C#C[C@H]2CCC[C@H]3C[C@@H](CCN3)Oc3cc(c(CO)cc3O)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085627908 KD Annotated Mild in-vitro biogenic CNC(=N)NC[C@]1(CCNC[C@H](C)O)C#C[C@H]2CCC[C@H]3C[C@@H](CCN3)Oc3cc(c(CO)cc3O)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085627942 KD Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@@H](O)CC[C@]2(C#CC[C@H]1Cc1cc(OC3CCNCC3)c(O)cc1CO)CCN1C[C@@H]3C[C@H](C1)CN(CNC(=N)NC2)C3 ZINC000085627957 KD 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)C[C@H]2O ZINC000085627969 KD Annotated Mild in-vitro biogenic CC[C@]1(CNC(=N)NC)C#CC[C@@H](Cc2cc(O[C@@H]3CCN[C@H](CNC)C3)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085627989 KD Annotated Mild in-vitro biogenic CC[C@]1(CNC(=N)NC)C#CC[C@H](Cc2cc(OC3CCNCC3)c(O)cc2C(O)O)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628026 KD Annotated Mild in-vitro biogenic CNC(=N)NC[C@@]1(CCNC[C@H](C)O)C#CC[C@H](Cc2cc(OC3CCNCC3)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628032 KD Annotated Mild in-vitro biogenic CNC(=N)NC[C@]1([C@H](C)O)C#CC[C@H](Cc2ccc(O)c(OC3CCNCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628064 KD Annotated Mild in-vitro biogenic CNC(=N)NC[C@@]1(CCNC[C@H](C)O)C#CC[C@H](Cc2ccc(O)c(OC3CCNCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628097 KD Annotated Mild in-vitro biogenic CNC(=N)NC[C@H]1C[C@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OC3CCNCC3)c2)OC(C)=O)C[C@H](O)[C@@H]1C ZINC000085628112 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H](CCc1cc(OC2CCNCC2)c(O)cc1CO)C[C@@H](O)CC[C@@H]1CCN2C[C@@H]3C[C@H](C2)CN(CNC(=N)NC1)C3 ZINC000085628138 KD 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)C[C@@H]1O ZINC000085628147 KD Annotated Anodyne in-vitro biogenic CNC(=N)NC[C@@H]1C[C@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OC3CCNCC3)c2)OC(C)=O)CC[C@H]1CNC[C@H](C)O ZINC000085628164 KD Annotated Anodyne in-vitro biogenic CNC(=N)NC[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O)[C@H](C)O ZINC000085628214 KD Annotated Anodyne in-vitro biogenic CNC(=N)NC[C@H](CCNC[C@H](C)O)CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCNCC2)c1)OC(C)=O ZINC000085628264 KD Annotated Anodyne in-vitro biogenic CNC(=N)NC[C@@]1(CCNC[C@H](C)O)C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628273 KD Annotated Mild in-vitro biogenic CNC(=N)NC[C@@H]1C[C@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OC)c2)OC(C)=O)CC[C@H]1CNC[C@H](C)O ZINC000085628328 KD Annotated Anodyne in-vitro biogenic CC(C1=C(O)C(=O)c2c(O)c(O)c(O)c(O)c2C1=O)C1=C(O)C(=O)c2c(O)c(O)c(O)c(O)c2C1=O ZINC000085637777 KD Annotated Mild CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@H]3[C@@](C)([C@@H](OC(C)=O)C[C@H](O)[C@]34CO4)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085641422 KD Annotated Anodyne CC(=O)O[C@@H]1[C@@H]2O[C@H]2[C@@](C)(O)C(=O)[C@@H](C)C[C@H]2O[C@@H]2[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123 ZINC000085643247 KD Annotated Anodyne COc1ccc(O)c2c1C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@H]1C[C@](C)(N(C)C)[C@H](O)[C@H](C)O1)[C@@H](OC)[C@@](C)(O)C3=O ZINC000085643901 KD Annotated Clean O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](c2c(O)cc(O)c3c2CC(c2ccc(O)c(O)c2)=CC3=O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000085644097 KD Annotated Mild in-vitro biogenic CC(=O)OC[C@H](O)[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@H]2CC1 ZINC000085644547 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H](CO)[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@@H]2CC1 ZINC000085644578 KD Annotated Anodyne in-vitro biogenic COc1cc(O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](O)[C@H](C)[C@@H](C)[C@@H]3C)[C@H](O)[C@H]2O)c2c(O)c3c(=O)oc(C)cc3cc2c1 ZINC000085644868 KD Annotated Bother in-vitro biogenic CO[C@H]1OC[C@]23[C@@H](O)C[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](O)[C@]2(C)[C@H]1C(=O)C[C@H]2c1ccoc1 ZINC000085645384 KD Annotated Anodyne CO[C@@H]1OC[C@]23[C@@H](O)C[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](O)[C@]2(C)[C@H]1C(=O)C[C@H]2c1ccoc1 ZINC000085645386 KD Annotated Anodyne CO[C@@H]1[C@@H](O)[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 ZINC000085645788 KD Annotated Anodyne in-vitro biogenic C=C1[C@H](OC(=O)c2ccccc2)[C@@H](O)C(=O)C(C)(C)[C@H]2O[C@@H]2[C@H](C)C(=O)[C@]2(OC(C)=O)[C@@H]([C@H]1OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@](C)(O)[C@@H]2O ZINC000085646016 KD Annotated Mild C=C1[C@H](OC(=O)c2ccccc2)[C@@H](O)C(=O)C(C)(C)[C@@H]2O[C@@H]2[C@H](C)C(=O)[C@]2(O)[C@@H]([C@H]1OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@](C)(O)[C@@H]2OC(C)=O ZINC000085646025 KD Annotated Mild C=C1[C@H](OC(=O)c2ccccc2)[C@@H](O)C(=O)C(C)(C)[C@@H]2O[C@H]2[C@H](C)C(=O)[C@]2(O)[C@@H]([C@H]1OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@](C)(O)[C@@H]2OC(C)=O ZINC000085646029 KD Annotated Mild C=C1[C@H](OC(=O)c2ccccc2)[C@@H](O)C(=O)C(C)(C)[C@H]2O[C@@H]2[C@H](C)C(=O)[C@]2(O)[C@@H]([C@H]1OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@](C)(O)[C@@H]2OC(C)=O ZINC000085646032 KD Annotated Mild C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](O)[C@](O)(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 ZINC000085646152 KD Annotated Mild CC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(O)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C1=O ZINC000085648303 KD Annotated Anodyne in-vitro biogenic COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N4C(=O)CC[C@H]4C(=O)N2C)N(C)C3=O)cc1 ZINC000085648309 KD Annotated Anodyne in-vitro biogenic CC[C@H]1NC(=O)[C@@H]2Cc3ccc(O)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](C)NC1=O ZINC000085648318 KD Annotated Anodyne in-vitro biogenic COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C)N(C)C3=O)cc1 ZINC000085648319 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H]1C2=CCC[C@]3(C)C2=C(C(=O)O[C@@H]3c2ccoc2)[C@]2(O)[C@]1(O)C(=O)C(C)(C)[C@]13O[C@H]1C(=O)O[C@@]32C ZINC000085662192 KD Annotated Anodyne in-man CC(=O)O[C@H]1C2=CCC[C@]3(C)C2=C(C(=O)O[C@@H]3c2ccoc2)[C@]2(O)[C@]1(O)C(=O)C(C)(C)[C@]13O[C@H]1C(=O)O[C@@]32C ZINC000085662194 KD Annotated Anodyne in-man CC(=O)O[C@@H]1C2=CCC[C@@]3(C)C2=C(C(=O)O[C@@H]3c2ccoc2)[C@]2(O)[C@]1(O)C(=O)C(C)(C)[C@]13O[C@H]1C(=O)O[C@@]32C ZINC000085662196 KD Annotated Anodyne in-man CC(=O)O[C@H]1C2=CCC[C@@]3(C)C2=C(C(=O)O[C@@H]3c2ccoc2)[C@]2(O)[C@]1(O)C(=O)C(C)(C)[C@]13O[C@H]1C(=O)O[C@@]32C ZINC000085662199 KD Annotated Anodyne in-man C[C@H](Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O)OC(=O)C[C@@H](C)OC(=O)c1c(O)cc(O)cc1C[C@@H](C)OC(=O)C[C@H](O)CO ZINC000085729203 KD Annotated Anodyne CC(c1c(O)c(O)c2c(c1O)C(=O)C(O)=C(O)C2=O)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C(O)C2=O ZINC000085734987 KD Annotated Mild C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O ZINC000085760107 KD Annotated Mild in-man C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O ZINC000085760109 KD Annotated Mild in-man C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O ZINC000085760112 KD Annotated Mild in-man C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O ZINC000085760114 KD Annotated Mild in-man CC[C@@H](C)[C@H](/N=C(\O)[C@H](N)Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@H](C(=O)O)[C@@H](C)O ZINC000085773778 KD Annotated Mild in-man CC[C@H](C)[C@H](/N=C(\O)[C@H](N)Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@H](C(=O)O)[C@@H](C)O ZINC000085773779 KD Annotated Mild in-man CC[C@@H](C)[C@@H](/N=C(\O)[C@H](N)Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@H](C(=O)O)[C@@H](C)O ZINC000085773780 KD Annotated Mild in-man CC[C@H](C)[C@@H](/N=C(\O)[C@H](N)Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)/C(O)=N/[C@H](C(=O)O)[C@@H](C)O ZINC000085773781 KD Annotated Mild in-man Cc1cc(O)c2c3c1C(=O)C[C@]1(O)[C@@H]4C(=O)c5c(C)c(Cl)c(O)c6c5[C@@](COC6=O)([C@H]4O)[C@@]31COC2=O ZINC000085800566 KD Annotated Anodyne COC(=O)[C@H]1C(=O)c2c([nH]c(Cc3[nH]c(C=O)c(C)c3CCO)c2C)[C@H]1c1[nH]c(C[C@H]2NC(=O)C([C@H](O)CO)=C2C)c(C)c1CCC(=O)O ZINC000085840571 KD Annotated Anodyne in-man COC(=O)[C@H]1C(=O)c2c([nH]c(Cc3[nH]c(C=O)c(C)c3CCO)c2C)[C@H]1c1[nH]c(C[C@@H]2NC(=O)C([C@H](O)CO)=C2C)c(C)c1CCC(=O)O ZINC000085840575 KD Annotated Anodyne in-man COC(=O)[C@H]1C(=O)c2c([nH]c(Cc3[nH]c(C=O)c(C)c3CCO)c2C)[C@H]1c1[nH]c(C[C@H]2NC(=O)C([C@@H](O)CO)=C2C)c(C)c1CCC(=O)O ZINC000085840580 KD Annotated Anodyne in-man COC(=O)[C@H]1C(=O)c2c([nH]c(Cc3[nH]c(C=O)c(C)c3CCO)c2C)[C@H]1c1[nH]c(C[C@@H]2NC(=O)C([C@@H](O)CO)=C2C)c(C)c1CCC(=O)O ZINC000085840582 KD Annotated Anodyne in-man CC(C)(O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 ZINC000085841940 KD Annotated Anodyne in-man CC(C)(O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 ZINC000085841944 KD Annotated Anodyne in-man CC(C)(O[C@@H]1O[C@@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 ZINC000085841948 KD Annotated Anodyne in-man CC(C)(O[C@@H]1O[C@@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 ZINC000085841952 KD Annotated Anodyne in-man C/C=C(\C)C(=O)O[C@@H]1CN2CCC[C@@H]2[C@@H]1COC(=O)/C=C/c1ccc(O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000085860259 KD Annotated Anodyne in-man C/C=C(\C)C(=O)O[C@H]1CN2CCC[C@@H]2[C@@H]1COC(=O)/C=C/c1ccc(O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000085860269 KD Annotated Anodyne in-man COc1cc(/C=C\C(=O)NCCCCNC(=N)N)cc2c1O[C@H](c1ccc(O)cc1)[C@@H]2C(=O)NCCCCNC(=N)N ZINC000085871712 KD Annotated Anodyne in-man endogenous N=C(N)NCCCCNC(=O)/C=C\c1cc(O)c2c(c1)[C@@H](C(=O)NCCCCNC(=N)N)[C@@H](c1ccc(O)cc1)O2 ZINC000085871715 KD Annotated Anodyne in-man endogenous Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C2=O ZINC000085886531 KD Annotated Clean in-man Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C2=O ZINC000085886534 KD Annotated Clean in-man Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O[C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C2=O ZINC000085886536 KD Annotated Clean in-man Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C2=O ZINC000085886539 KD Annotated Clean in-man C=C1[C@@H](OC(C)=O)/C=C/[C@@]2(C)C=CC(=O)[C@@](C)(OC(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 ZINC000085904146 KD Annotated Reactive COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(O)c2c(cc4cc(C)oc(=O)c4c2O)CC[C@]1(O)C3=O ZINC000085908315 KD Annotated Mild O=S(=O)(O)Oc1cc(O)cc(O)c1-c1c(O)cc(O)c(-c2c(O)cc(O)cc2OS(=O)(=O)O)c1O ZINC000085921736 KD Annotated Anodyne O=C(O)c1cc(O)c(O)c(Oc2c(O)c(O)c(O)c(-c3c(C(=O)O)cc(O)c(O)c3O)c2C(=O)O)c1 ZINC000085949760 KD Annotated Clean N[C@@H](Cc1cc(O)c2c(c1)S/C(=C1\Sc3cc(C[C@H](N)C(=O)O)cc(O)c3NC1=O)C(C(=O)O)=N2)C(=O)O ZINC000086000989 KD Annotated Anodyne O=C1/C=C/c2ccc(O)c(O)c2Oc2ccc(cc2O)[C@H]2c3cc(O)c(O)cc3C=C(C(=O)O[C@@H]3C=C(C(=O)O)O[C@H]([C@H](O)CO)[C@@H]3O1)[C@H]2C(=O)O ZINC000086039156 KD Annotated Clean in-vitro biogenic COC1=C(OC)C(=O)C(Cc2c(Cc3ccc(OC)cc3)nc(NC3=NC(=O)N(C)C3=O)n2C)=CC1=O ZINC000086040253 KD Annotated Mild COC(=O)[C@@H](O)[C@](O)(Cc1ccccc1)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000086042308 KD 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](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@@H]4[C@@H](O)OC[C@@]14[C@@H]32 ZINC000087515269 KD Annotated Anodyne in-vitro O=C(ON1C(=O)CCC1=O)C1CCN(C(=O)COc2cc(S(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c5ccc2c3c54)CC1 ZINC000087515617 KD Annotated Mild in-vitro O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1cc2cc(C3=NC[C@H](C(=O)O)O3)oc2cc1N(CC(=O)O)CC(=O)O ZINC000087515834 KD Annotated Anodyne in-vitro O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1cc2cc(C3=NC[C@@H](C(=O)O)O3)oc2cc1N(CC(=O)O)CC(=O)O ZINC000087515837 KD Annotated Anodyne in-vitro CCCCCCCCCCCC(=O)OCCOC[C@H](OCCO)[C@H]1OC[C@H](OCCO)[C@H]1OCCO ZINC000087520204 KD Annotated Mild in-vitro C[n+]1c(-c2ccc(NCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2)c2cc(N)ccc2c2ccc(N)cc21 ZINC000087520231 KD Annotated Bother in-vitro COC(=O)CCCCCC(=O)N(O)CCCC[C@@H](NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)O[C@@H](C)CC(=O)N[C@@H]1CCCCN(O)C1=O ZINC000087520368 KD Annotated Anodyne in-vitro COC(=O)CCCCCC(=O)N(O)CCCC[C@@H](NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)O[C@H](C)CC(=O)N[C@@H]1CCCCN(O)C1=O ZINC000087520369 KD Annotated Anodyne in-vitro COC(=O)CCCCCC(=O)N(O)CCCC[C@@H](NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)O[C@@H](C)CC(=O)N[C@H]1CCCCN(O)C1=O ZINC000087520370 KD Annotated Anodyne in-vitro COC(=O)CCCCCC(=O)N(O)CCCC[C@@H](NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(O)C1=O ZINC000087520371 KD Annotated Anodyne in-vitro C[C@H]1[C@H](O)[C@@H]2O[C@]3(C[C@H](O)CO3)[C@@H](C)[C@H](C)[C@H]2O[C@H]2C[C@H]3O[C@H]4C[C@@H](O)[C@](C)(CO)O[C@@H]4C[C@H](C)C[C@@H]3O[C@@H]21 ZINC000087520379 KD Annotated Anodyne in-vitro C[C@H]1[C@H](O)[C@]2(O)O[C@]3(CCCO3)[C@@H](C)[C@H](C)[C@H]2O[C@H]2C[C@H]3O[C@H]4CO[C@H](CC(=O)O)O[C@@H]4C[C@H](C)C[C@@H]3O[C@@H]21 ZINC000087520382 KD Annotated Anodyne in-vitro C[C@H]1[C@H](O)[C@]2(O)O[C@]3(CCCO3)[C@@H](C)[C@H](C)[C@H]2O[C@H]2C[C@H]3O[C@H]4CO[C@@H](CC(=O)O)O[C@@H]4C[C@H](C)C[C@@H]3O[C@@H]21 ZINC000087520383 KD Annotated Anodyne in-vitro CCCCCCC[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]1C ZINC000087528883 KD Annotated Mild in-vitro CC(=O)O[C@@H]1O[C@@H]([C@@]2(O)c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@H]1O ZINC000087529283 KD Annotated Anodyne in-vitro CC(=O)O[C@@H]1O[C@@H]([C@]2(O)c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@H]1O ZINC000087529286 KD Annotated Anodyne in-vitro COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NO[C@@]3(C=C(Br)C(=O)[C@H](Br)[C@H]3O)C1)=NO2 ZINC000087529317 KD Annotated Reactive in-vitro C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1cc(-c3cc(O)c4c(c3)C(=O)C3=C(C4=O)[C@@H]4OC(=O)C[C@@H]4O[C@]3(C)O)cc(O)c1C2=O ZINC000087529442 KD Annotated Mild in-vitro COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NO[C@@H](CCO)C(=O)N(C)C)=N2)n1 ZINC000088285768 KD Annotated Anodyne CC(C)[C@@H]1NC(=O)[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)NCc2ccc(cc2)OCCOCCNC1=O ZINC000089424327 KD Annotated Anodyne CC(C)[C@H]1NC(=O)[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)NCc2ccc(cc2)OCCOCCNC1=O ZINC000089424331 KD Annotated Anodyne CC(C)[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)NCc2ccc(cc2)OCCOCCNC1=O ZINC000089424335 KD Annotated Anodyne O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@@H](O)CN2)c1)c1cc(Cl)cc(Br)c1O ZINC000089780952 KD Annotated Clean O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@@H](O)CN2)c1)c1cc(Br)cc(Cl)c1O ZINC000089780954 KD Annotated Clean O=C(O)C[C@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@H](O)CN2)c1)c1cc(Cl)cc(Cl)c1O ZINC000089780955 KD Annotated Clean O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@H](O)CN2)c1)c1cc(Br)cc(Cl)c1O ZINC000089780957 KD Annotated Clean Nc1cc(NC2=NC[C@@H](O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(Br)c2O)c1 ZINC000089780959 KD Annotated Clean O=C(O)C[C@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@@H](O)CN2)c1)c1cc(Cl)cc(Br)c1O ZINC000089780960 KD Annotated Clean Cn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000009293849 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000009293850 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000009293861 KD Annotated Mild Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000009293862 KD Annotated Mild C=C1NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CN(C)C1=O ZINC000009574935 KD Annotated Anodyne Cc1nnnn1N/C=C1\C=CC(=O)C(C(C2=C/C(=C/Nn3nnnc3C)C=CC2=O)c2ccc(O)cc2)=C1 ZINC000095092799 KD Annotated Mild investigational COC(=O)[C@@]1(OC)OC[C@@]23[C@@H](OC(=O)/C=C/c4ccccc4)C[C@@H](O)[C@@]4(C)CO[C@@H]([C@H]5O[C@]6(C)[C@H]7C[C@H](O[C@@H]8OC=C[C@@]87O)[C@]6(O)[C@@]5(C)[C@H]12)[C@H]34 ZINC000095098925 KD Annotated Anodyne in-vitro biogenic C=C(C)C(=O)O[C@H]1CC[C@@]23CO[C@](OC)(C(=O)OC)[C@@H]2[C@]2(C)[C@H](O[C@]4(C)[C@@H]5C[C@@H](O[C@H]6OC=C[C@@]65O)[C@]24O)[C@H]2OC[C@]1(C)[C@@H]23 ZINC000095098926 KD Annotated Anodyne in-vitro biogenic 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@]5(C)[C@@H]6C[C@@H](O[C@H]7OC=C[C@@]67OC(C)=O)[C@]5(O)[C@]4(C)[C@@H]4[C@]1(CO[C@@]4(OC)C(=O)OC)[C@H]32 ZINC000095098928 KD Annotated Anodyne in-vitro biogenic CC1(C)CC(=O)[C@]2(C)CO[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@@H](O[C@@]6(C)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000095098962 KD Annotated Anodyne in-vitro biogenic C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@]23CO[C@@](OC)(C(=O)OC)[C@@H]2[C@]2(C)[C@H](O[C@]4(C)[C@@H]5C[C@@H](O[C@H]6OC=C[C@@]56OC(C)=O)[C@@]42O)[C@@H]2OC[C@@]1(C)[C@@H]23 ZINC000095098965 KD Annotated Anodyne in-vitro biogenic COc1cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)c(OC)cc4c(=O)oc(c1O)c2c34 ZINC000095098967 KD Annotated Bother in-vitro biogenic COc1cc2c(=O)oc3c(O[C@H]4O[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c(O)cc4c(=O)oc(c1O)c2c34 ZINC000095098970 KD Annotated Bother in-vitro biogenic COC(=O)[C@]12OC[C@]34[C@H](C[C@H]5C(C)=C(O)C(=O)C[C@@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@H]42 ZINC000095099040 KD Annotated Mild in-vitro biogenic C[C@H]1C(=O)O[C@@H]([C@H](O)[C@](C)(O)[C@@H]2[C@H](O)C[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)[C@@H]1C ZINC000095099178 KD Annotated Anodyne in-vitro biogenic C[C@H]1C(=O)O[C@@H]([C@](C)(O)[C@H]2[C@@H](O)C[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)C[C@@]1(C)O ZINC000095099262 KD Annotated Mild in-vitro biogenic C[C@H]1C(=O)O[C@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H]6O[C@]67[C@@H](O)CCC(=O)[C@]7(C)[C@H]5CC[C@]4(C)[C@H]3[C@@](C)(O)[C@@H]2O)[C@@H]1C ZINC000095099461 KD Annotated Anodyne in-vitro biogenic CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]6(OC(=O)[C@H](C)[C@H]6C)[C@@H](O)[C@](C)(O)[C@@H]54)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000095099463 KD Annotated Anodyne in-vitro biogenic COc1cc(C[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1 ZINC000095099507 KD Annotated Mild in-vitro biogenic COc1cc(C[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1 ZINC000095099509 KD Annotated Mild in-vitro biogenic COc1cc(C[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1 ZINC000095099512 KD Annotated Mild in-vitro biogenic COc1cc(C[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1 ZINC000095099513 KD Annotated Mild in-vitro biogenic CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H](O)[C@@H]4[C@@](C)(O)[C@H](O)[C@H]4OC(=O)[C@H](C)[C@H]4C)[C@@H]3C[C@H]3O[C@]32[C@H]1O ZINC000095099527 KD Annotated Anodyne in-vitro biogenic CC1(C)[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)CC[C@@]23C[C@@]24C[C@@H](O)[C@]2(C)[C@H]5[C@H](CO)C[C@H]6O[C@@]5(O[C@H]6C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]13 ZINC000095099572 KD Annotated Anodyne in-vitro biogenic COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(c(O)c4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095535668 KD Annotated Anodyne CO[C@H]1[C@H](OC[C@@H]2O[C@@H](O[C@@H](CC[C@@H](C)[C@H]3C[C@@H](O)[C@H]4[C@]5(O)C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)C(C)C)[C@H](O)[C@H]2O)OC[C@@H](O)[C@@H]1O ZINC000095535697 KD Annotated Anodyne CO[C@H]1[C@H](OC[C@@H]2O[C@@H](O[C@@H](CC[C@@H](C)[C@H]3C[C@@H](O)[C@H]4[C@]5(O)C[C@H](O)[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)C(C)C)[C@H](O)[C@H]2O)OC[C@@H](O)[C@@H]1O ZINC000095535698 KD Annotated Anodyne CC1(C)[C@@H](O)C[C@@H]2OC(=O)[C@@]34C[C@@H](C[C@@H](O)[C@H]3[C@]23CO[C@@H](O)[C@H]13)[C@@]1(CCC2=C(O1)[C@]13C[C@H]2C[C@@H](O)[C@H]1[C@]12CO[C@@H]5OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]52)C4=O ZINC000095535765 KD Annotated Anodyne N=C(N)NCCc1cc2c(O)c(c1)Cc1cc(CCNC(=N)N)cc(c1O)Cc1cc(CCNC(=N)N)cc(c1O)Cc1cc(CCNC(=N)N)cc(c1O)C2 ZINC000095535816 KD Annotated Anodyne CO[C@@]12OC(=O)C(C)=C1C1=C3[C@](O)(C[C@H]4[C@@]5(C)[C@@H]6C[C@@H]6[C@@]6(O)COC(=O)/C(C)=C/COC(=O)CCC(=O)OCC7=C(C[C@@H]65)[C@@]14OC7=O)[C@H]1C[C@H]1[C@]3(C)[C@H]2O ZINC000095535840 KD Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000095536909 KD Annotated Anodyne CCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O ZINC000095536929 KD Annotated Mild CC(=O)O[C@H]1[C@H]2OC(=O)CC[C@](O)([C@@H]1OCC(C)C)[C@H](OC(C)=O)[C@H]1[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]1(OC(C)=O)C(=O)[C@H](C)[C@H]1O[C@@H]1C2(C)C ZINC000095537340 KD Annotated Anodyne CCCCCCCCCC(=O)O[C@@H]1[C@H](O[C@@H](C[C@H](OC(C)=O)/C(C)=C/CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO)[C@](C)(O)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000095537969 KD Annotated Mild C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000095539504 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000095539506 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)CCC1=O)C[C@]3(C)CO[C@H]1C[C@H](N)[C@](C)(O)[C@H](C)O1 ZINC000095539931 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)CCC1=O)C[C@]3(C)CO[C@@H]1C[C@H](N)[C@](C)(O)[C@H](C)O1 ZINC000095539932 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCCCN1C(=O)C=CC1=O)C[C@]3(C)CO[C@H]1C[C@H](N)[C@](C)(O)[C@H](C)O1 ZINC000095540014 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCCCN1C(=O)C=CC1=O)C[C@]3(C)CO[C@@H]1C[C@H](N)[C@](C)(O)[C@H](C)O1 ZINC000095540015 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)Cc1ccc(N2C(=O)C=CC2=O)cc1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)C1 ZINC000095540101 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)Cc1ccc(N2C(=O)C=CC2=O)cc1)C[C@@H]3O[C@H]1C[C@H](C)[C@@H](O)[C@@H](N)C1 ZINC000095540102 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)Cc1ccc(N2C(=O)C=CC2=O)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)C1 ZINC000095540103 KD Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)Cc1ccc(N2C(=O)C=CC2=O)cc1)C[C@@H]3O[C@@H]1C[C@H](C)[C@@H](O)[C@@H](N)C1 ZINC000095540104 KD Annotated Reactive 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@]4(O)C[C@H](OS(=O)(=O)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 ZINC000095540128 KD Annotated Anodyne 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](OS(=O)(=O)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 ZINC000095540195 KD Annotated Anodyne CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOC(=O)CCC(=O)OC[C@H]3O[C@@H](n4cnc(C(N)=O)n4)[C@H](O)[C@@H]3O)S(C)(=O)=O)c(C3CC3)cc12 ZINC000095540351 KD Annotated Anodyne C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCC/C=C/C=C/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000095540355 KD Annotated Mild CC(=O)O[C@H]1[C@@H](O)[C@@H]2OC(=O)[C@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]14OC(=O)c1ccccc1)[C@@]2(C)O ZINC000095540360 KD Annotated Anodyne CC(=O)O[C@H]1[C@@H](O)[C@@H]2OC(=O)[C@H](C)[C@@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]14OC(=O)c1ccccc1)[C@@]2(C)O ZINC000095540361 KD Annotated Anodyne CC(=O)O[C@H]1[C@@H](O)[C@@H]2OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]14OC(=O)c1ccccc1)[C@@]2(C)O ZINC000095540362 KD Annotated Anodyne CC(=O)O[C@H]1[C@@H](O)[C@@H]2OC(=O)[C@@H](C)[C@@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]14OC(=O)c1ccccc1)[C@@]2(C)O ZINC000095540363 KD Annotated Anodyne CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(O)[C@H](C(=O)O)c3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@H](OC)[C@]1(C)OC ZINC000095540434 KD Annotated Clean O=C(CN1C(=O)[C@H]([C@H]2SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21)Nc1ccccc1 ZINC000095540598 KD Annotated Clean O=C(CN1C(=O)[C@H]([C@@H]2SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21)Nc1ccccc1 ZINC000095540599 KD Annotated Clean C[C@H](C(=O)CC[C@@H](C)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000095540754 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@@H](CC(C)C)NC(C)=O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095541475 KD Annotated Clean CN[C@H]1Cc2ccc(O)c(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O ZINC000095541793 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc3ccc(O)cc3)C(=O)N(C)[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000095541794 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc3ccc(O)cc3)C(=O)N(C)[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000095541795 KD Annotated Anodyne COCCOCCOCCOCCCNCCC(=O)NC1=C[C@H]2C(=O)c3ccc(NC(=O)CCNCCCOCCOCCOCCOC)cc3C(=O)[C@H]2C=C1 ZINC000095542000 KD Annotated Clean N#Cc1sc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@H](C(=O)O)[C@H](/C=C/C[n+]4cccc5ccccc54)CS[C@H]23)c2csc(N)n2)C(=O)O)c(O)c1O ZINC000095542175 KD Annotated Mild N#Cc1sc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@H](C(=O)O)[C@@H](/C=C/C[n+]4cccc5ccccc54)CS[C@H]23)c2csc(N)n2)C(=O)O)c(O)c1O ZINC000095542176 KD Annotated Mild N#Cc1sc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)[C@H](/C=C/C[n+]4cccc5ccccc54)CS[C@H]23)c2csc(N)n2)C(=O)O)c(O)c1O ZINC000095542177 KD Annotated Mild N#Cc1sc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@H](/C=C/C[n+]2cccc4ccccc42)[C@@H]3C(=O)O)c2csc(N)n2)C(=O)O)c(O)c1O ZINC000095542178 KD Annotated Mild CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@H](OC)[C@]1(C)OC ZINC000095542889 KD Annotated Clean 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)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000095542926 KD Annotated Mild CCCc1nnc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4cncc(OC)c4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1 ZINC000095543156 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(CO)[C@H]3CCC4=C5C(=O)C[C@@H]6[C@H](C)CO[C@@H](O)[C@]56CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095543192 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(CO)[C@H]3CCC4=C5C(=O)C[C@@H]6[C@H](C)CO[C@@H](O)[C@@]56CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095543193 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(CO)[C@H]3CCC4=C5C(=O)C[C@H]6[C@H](C)CO[C@@H](O)[C@]56CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095543194 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@]2(CO)[C@H]3CCC4=C5C(=O)C[C@H]6[C@H](C)CO[C@@H](O)[C@@]56CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095543195 KD Annotated Anodyne CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2O[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@]4(O)C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](OC)[C@H]1O ZINC000095543236 KD Annotated Anodyne CC(=O)OC[C@]12C[C@@H]3OC(=O)[C@H](CC(=O)C=C(C)C)[C@H]3[C@]1(C)[C@@H](O)C[C@H]1C2=CC[C@H]2[C@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(C)=O)CC[C@]12C ZINC000095543237 KD Annotated Anodyne CC(C)[C@H]1C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](N(C)C(=O)C[C@@H](C)C(Cl)Cl)C(=O)N1C ZINC000095543308 KD Annotated Reactive CC(C)[C@H]1C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](N(C)C(=O)C[C@H](C)C(Cl)Cl)C(=O)N1C ZINC000095543309 KD Annotated Reactive 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](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000095543407 KD Annotated Clean CC(C)CC(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095543604 KD 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(=O)[C@@H]4O[C@@H]43)C1)=NO2 ZINC000095543738 KD Annotated Mild CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5C[C@@H]6Cc7c(N(C)C)ccc(O)c7C(=O)C6=C(O)[C@]5(O)C4=O)CC3)cc21 ZINC000095543878 KD Annotated Mild CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)C[C@H](CCCN)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CNCC[C@H]1N ZINC000095544037 KD Annotated Anodyne COc1cc(COC(=O)CCOC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)O[C@@H](CNC(C)(C)C)COc2nsnc2N2CCOCC2)c(OC)c1 ZINC000095544040 KD Annotated Anodyne COc1cc(COC(=O)CCOC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)O[C@@H](CNC(C)(C)C)COc2nsnc2N2CCOCC2)c(OC)c1 ZINC000095544041 KD 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]1CNCC[C@H]1N ZINC000095544066 KD Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1 ZINC000095544077 KD Annotated Mild C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000095544206 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000095544207 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000095544208 KD Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)n1 ZINC000095544246 KD Annotated Mild COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N2C)N(C)C3=O)cc1O ZINC000095544829 KD Annotated Anodyne COC(=O)CC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(O)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C1=O ZINC000095545350 KD Annotated Anodyne C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(O)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C1=O ZINC000095545351 KD Annotated Anodyne O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(O)c1O ZINC000095545558 KD Annotated Clean CC(C)C[C@@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N ZINC000095545577 KD Annotated Anodyne CC(C)C[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)C(C)C)NC(=O)[C@@H]1CCCC[C@H]1N ZINC000095546068 KD Annotated Anodyne COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095546071 KD Annotated Anodyne CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)C[C@@H](NC(=O)C[C@H](CO)NC(=O)[C@@H]1CCCC[C@H]1N)C(C)C ZINC000095546078 KD Annotated Anodyne CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CNCC[C@H]1NC(=O)C[C@H](CCCN)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N ZINC000095546081 KD Annotated Anodyne CCNC(=O)[C@@H](NC(=O)CCc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)CCc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000095546162 KD Annotated Anodyne CCNC(=O)[C@@H](NC(=O)/C=C\c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)/C=C\c3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000095546165 KD Annotated Anodyne CC(C)C[C@@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)[C@@H]1CNCC[C@H]1N ZINC000095546208 KD Annotated Anodyne COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@H]3O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2C)cc1 ZINC000095546217 KD Annotated Anodyne N=C(N)N1CCc2sc(C(=O)N3CCN(C(=O)COc4ccc(OCC(=O)N5CCN(C(=O)c6cc7c(s6)CCN(C(=N)N)C7)CC5)cc4)CC3)cc2C1 ZINC000095546306 KD Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCCCN)nn3)CC2)n1 ZINC000095546328 KD Annotated Mild 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)Cc1ccccc1)C(C)C)NC(=O)[C@@H]1CNCC[C@H]1N ZINC000095546377 KD Annotated Anodyne CC(C)C[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H]1CCNC[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 ZINC000095546539 KD Annotated Anodyne C[C@@H](Cc1ccc(OCc2cn(CCO)nn2)c(OCc2cn(CCO)nn2)c1)[C@H](C)Cc1ccc(OCc2cn(CCO)nn2)c(OCc2cn(CCO)nn2)c1 ZINC000095546922 KD Annotated Anodyne CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CCCC[C@H]1N ZINC000095547080 KD Annotated Anodyne N#Cc1cc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@H](C(=O)O)[C@H](/C=C/C[n+]4cccc5ccsc54)CS[C@H]23)c2csc(N)n2)C(=O)O)cc(O)c1O ZINC000095547500 KD Annotated Mild N#Cc1cc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@H](C(=O)O)[C@@H](/C=C/C[n+]4cccc5ccsc54)CS[C@H]23)c2csc(N)n2)C(=O)O)cc(O)c1O ZINC000095547501 KD Annotated Mild N#Cc1cc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)[C@H](/C=C/C[n+]4cccc5ccsc54)CS[C@H]23)c2csc(N)n2)C(=O)O)cc(O)c1O ZINC000095547502 KD Annotated Mild N#Cc1cc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@H](/C=C/C[n+]2cccc4ccsc42)[C@@H]3C(=O)O)c2csc(N)n2)C(=O)O)cc(O)c1O ZINC000095547503 KD 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)=C4[C@H](O)[C@H]12 ZINC000095547771 KD Annotated Anodyne C/C=C(\C)C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@@]2(C)[C@H]1[C@@H](O)C1=C(COC(=O)CCC(=O)OC)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 ZINC000095547772 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N(N)[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095547873 KD Annotated Anodyne O=C(O)c1cc(NS(=O)(=O)c2cccc3c(S(=O)(=O)Nc4cc(C(=O)O)c(O)c(S(=O)(=O)O)c4)cccc23)cc(S(=O)(=O)O)c1O ZINC000095547957 KD Annotated Clean CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CO)C(=O)O ZINC000095548191 KD Annotated Bother O=C(O)CC[C@H](N[P@@](=O)(O)OC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O)C(=O)O)C(=O)O ZINC000095548801 KD Annotated Bother O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(CNS(=O)(=O)c4ccc(F)cc4)nn3)CC2)C(=O)N1 ZINC000095548838 KD Annotated Anodyne O=C1N(CN2CCOCC2)CN(CN2CCOCC2)C(=O)N1Cc1ccc(-c2ccc(CN3C(=O)N(CN4CCOCC4)CN(CN4CCOCC4)C3=O)cc2)cc1 ZINC000095550245 KD Annotated Anodyne O=C(NCCOC(=O)CCCCCCCCC(=O)OCCNC(=O)NC(=O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O)NC(=O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O ZINC000095550254 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1[C@@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095550293 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1[C@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095550294 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095550295 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095550296 KD Annotated Anodyne COC(=O)[C@@H](C)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C ZINC000095550408 KD Annotated Anodyne COC(=O)[C@@H](C)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C ZINC000095550409 KD Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccc(-n3cc([C@@H]4CCCC[C@@H]4NC(=O)Nc4cnccc4C(F)(F)F)nn3)cc2C(F)F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO ZINC000095551020 KD Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccc(-n3cc([C@H]4CCCC[C@@H]4NC(=O)Nc4cnccc4C(F)(F)F)nn3)cc2C(F)F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO ZINC000095551021 KD Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccc(-n3cc([C@@H]4CCCC[C@H]4NC(=O)Nc4cnccc4C(F)(F)F)nn3)cc2C(F)F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO ZINC000095551022 KD Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccc(-n3cc([C@H]4CCCC[C@H]4NC(=O)Nc4cnccc4C(F)(F)F)nn3)cc2C(F)F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO ZINC000095551023 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000095551247 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000095551248 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](C(=O)N[C@H](CCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000095551249 KD Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000095551250 KD Annotated Anodyne CCOC(=O)NC(=O)c1cn(CCCOC(=O)CCCCCCCCCCC(=O)OCCCn2cc(C(=O)NC(=O)OCC)c(=O)n(C)c2=O)c(=O)n(C)c1=O ZINC000095551344 KD Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@@H]2O[C@H](C)[C@H](OC)[C@@](C)(OC)[C@@H]2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O ZINC000095551463 KD Annotated Anodyne O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)[C@H](O)C=CC(=O)[C@@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000095551578 KD Annotated Mild COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCC(=O)OCCOCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc(OC)c3c1OCO3)OCO2 ZINC000095551628 KD Annotated Anodyne COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCC(=O)NCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc(OC)c3c1OCO3)OCO2 ZINC000095551680 KD Annotated Anodyne COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCC(=O)OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc(OC)c3c1OCO3)OCO2 ZINC000095551681 KD Annotated Anodyne C=C(C)[C@@H]1C[C@H](O)[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)[C@@H](CC(=O)OC)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000095551717 KD Annotated Mild COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)N[C@@H](C)C(=O)OCCOCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc(OC)c3c1OCO3)OCO2 ZINC000095551788 KD Annotated Anodyne CCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C1=C2c3ccccc3S(=O)(=O)N2CCC1)C(=O)OCC ZINC000095552021 KD Annotated Anodyne Cc1nc(NCCN2CCOCC2)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1 ZINC000095553140 KD Annotated Anodyne O=C(NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 ZINC000095553406 KD 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](NC(=O)C(F)(F)F)[C@H]1O ZINC000095553462 KD Annotated Clean COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(O[C@H]4CNC[C@@H](CO)O4)cc(OC)c3[C@]2(O)[C@@H]1O ZINC000095554113 KD 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](C)C(=O)O[C@@H](C)C(=O)N1C ZINC000095556363 KD Annotated Anodyne CCOCCNc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(O)(COC)COC)[C@@H](O)[C@H]2O)n1 ZINC000095556397 KD Annotated Anodyne COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(O[C@H]4COC[C@H]([C@H](O)CO)O4)cc(OC)c3[C@]2(O)[C@@H]1O ZINC000095557022 KD Annotated Anodyne O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)NCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1 ZINC000095557037 KD Annotated Anodyne CCc1cc2c(c(OCCF)c(C(=O)NC3CCN(C(=O)CO)CC3)n2C)c(=O)n1CC(=O)c1ccccc1 ZINC000095558886 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccc(C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000095560941 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccc(C[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000095560942 KD Annotated Clean C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000095564530 KD Annotated Anodyne CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@H]4CO[C@@H](c5ccncc5)O[C@@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095564561 KD Annotated Anodyne CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@H]4CO[C@@H](c5ccncc5)O[C@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095564562 KD Annotated Anodyne CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@@H]4CO[C@@H](c5ccncc5)O[C@@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095564563 KD Annotated Anodyne CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@@H]4CO[C@@H](c5ccncc5)O[C@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095564564 KD Annotated Anodyne CN(C(=O)Oc1ccc(N(CCCl)CCCl)cc1)c1cc([N+](=O)[O-])ccc1O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000095565155 KD Annotated Reactive CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@H]4CO[C@@H](Cc5ccccc5)O[C@@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095566234 KD Annotated Anodyne CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@H]4CO[C@@H](Cc5ccccc5)O[C@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095566235 KD Annotated Anodyne CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@@H]4CO[C@@H](Cc5ccccc5)O[C@@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095566236 KD Annotated Anodyne CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@@H]4CO[C@@H](Cc5ccccc5)O[C@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095566237 KD Annotated Anodyne CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@@H]4CO[C@@H](C(C)C)O[C@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095566248 KD Annotated Anodyne CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@H]4CO[C@@H](C(C)C)O[C@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095566249 KD Annotated Anodyne CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@@H]4CO[C@@H](C(C)C)O[C@@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095566250 KD Annotated Anodyne CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@H]4CO[C@@H](C(C)C)O[C@@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095566251 KD Annotated Anodyne CC[C@@H]1OC[C@H]2O[C@H](O[C@H]3[C@H](COC(=O)c4ccccc4)O[C@@H](OCc4ccc(Cl)c(NC(C)=O)c4)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O1 ZINC000095566252 KD Annotated Anodyne CC[C@@H]1OC[C@@H]2O[C@H](O[C@H]3[C@H](COC(=O)c4ccccc4)O[C@@H](OCc4ccc(Cl)c(NC(C)=O)c4)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O1 ZINC000095566253 KD Annotated Anodyne CC[C@@H]1OC[C@H]2O[C@H](O[C@H]3[C@H](COC(=O)c4ccccc4)O[C@@H](OCc4ccc(Cl)c(NC(C)=O)c4)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O1 ZINC000095566254 KD Annotated Anodyne CC[C@@H]1OC[C@@H]2O[C@H](O[C@H]3[C@H](COC(=O)c4ccccc4)O[C@@H](OCc4ccc(Cl)c(NC(C)=O)c4)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O1 ZINC000095566255 KD Annotated Anodyne CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@H]4CO[C@@H](c5ccc([N+](=O)[O-])cc5)O[C@@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095566256 KD Annotated Bother CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@H]4CO[C@@H](c5ccc([N+](=O)[O-])cc5)O[C@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095566257 KD Annotated Bother CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@@H]4CO[C@@H](c5ccc([N+](=O)[O-])cc5)O[C@@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095566258 KD Annotated Bother CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3O[C@@H]4CO[C@@H](c5ccc([N+](=O)[O-])cc5)O[C@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095566259 KD Annotated Bother Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)NC4CC4)C[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4C[C@@]3(O)C2)cc1 ZINC000095566454 KD Annotated Anodyne COC(=O)[C@H]1C[C@H](OC(=O)Nc2c(C)noc2C)[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2[C@H]1C(=O)OC ZINC000095566503 KD Annotated Anodyne COC(=O)[C@H]1C[C@H](OC(=O)Nc2c(C)noc2C)[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2[C@H]1C(=O)OC ZINC000095566504 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)c1ccc(N2CCN(C)CC2)cc1 ZINC000095566717 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2cc(Br)ccc2S1(=O)=O ZINC000095567033 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1ccc(-n2cccn2)cc1 ZINC000095567376 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1ccc(-n2cccn2)cc1 ZINC000095567454 KD Annotated Anodyne COc1ccc(-c2ccc(CN3[C@H](C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cn1 ZINC000095567554 KD Annotated Anodyne COc1ccc(-c2ccc(CN3[C@@H](C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cn1 ZINC000095567555 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000095567735 KD Annotated Anodyne C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@@H]4C=CC5=C6CC(C)(C)CC[C@]6(CO)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000095567736 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 ZINC000095567742 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1 ZINC000095567835 KD Annotated Anodyne CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O ZINC000095567914 KD Annotated Anodyne C#CCN(C[C@H]1[C@H](OC(=O)NC2CC2)[C@H](OC(=O)NC2CC2)C[C@@H](C(=O)OC)[C@H]1C(=O)OC)S(=O)(=O)c1ccc(C)cc1 ZINC000095568178 KD Annotated Mild CCCCCCn1c(=O)n2n(c1=O)[C@@H]1CN(S(=O)(=O)c3ccc(C)cc3)C[C@]1(O)[C@@H](OC(=O)Nc1c(C)noc1C)C2 ZINC000095568388 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)OCc2cnnn2CCCC1=O ZINC000095568710 KD Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1 ZINC000095568919 KD Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1 ZINC000095568920 KD Annotated Anodyne COC(=O)[C@H]1C[C@H](OC(=O)NC2CCCC2)[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2[C@H]1C(=O)OC ZINC000095569137 KD Annotated Anodyne COC(=O)[C@H]1C[C@H](OC(=O)NC2CCCC2)[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2[C@H]1C(=O)OC ZINC000095569138 KD Annotated Anodyne COc1ccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)CN2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095569167 KD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1 ZINC000095569291 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)c1ccc(N2CCN(C)CC2)cc1 ZINC000095569495 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 ZINC000095569525 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1 ZINC000095569674 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)c1ccc(N2CCN(C)CC2)cc1 ZINC000095569823 KD Annotated Anodyne CN(C)CCN1CCN([C@@H]2CN(Cc3cn(Cc4ccc(C(F)(F)F)cc4)nn3)S(=O)(=O)C2)CC1 ZINC000095569850 KD Annotated Anodyne CN(C)CCN1CCN([C@H]2CN(Cc3cn(Cc4ccc(C(F)(F)F)cc4)nn3)S(=O)(=O)C2)CC1 ZINC000095569851 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(-n3cccn3)cc2)OCc2cnnn2CCCC1=O ZINC000095570007 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(N3CCN(C)CC3)cc2)OCc2cnnn2CCCC1=O ZINC000095570176 KD Annotated Anodyne COc1ccc(S(=O)(=O)N(C)[C@H]2C[C@H]3c4cc(N5CCN(C)CC5)ccc4CCN3C(=O)[C@H]2[C@H](C)O)cc1 ZINC000095570324 KD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095570396 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1ccc(-n2cccn2)cc1 ZINC000095570754 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1 ZINC000095570891 KD Annotated Anodyne COc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1OC ZINC000095571126 KD Annotated Anodyne COc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1OC ZINC000095571127 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccc(-n2cccn2)cc1 ZINC000095571223 KD Annotated Anodyne COCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095571399 KD Annotated Mild COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4cccc(CO)c4)cc3)[C@H](C)C2=O)nn1 ZINC000095571496 KD Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4cccc(CO)c4)cc3)[C@@H](C)C2=O)nn1 ZINC000095571497 KD Annotated Anodyne COc1ccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)CN2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095571543 KD Annotated Mild COC(=O)c1ccc(CNC(=O)N[C@@H](CCC(=O)N2CCN(c3cccc(NC4=NCCCN4)c3)CC2)C(=O)O)cc1 ZINC000095572451 KD Annotated Anodyne O=C(N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O)OCc1ccc(C(=O)O)cc1 ZINC000095572527 KD Annotated Anodyne CS(=O)(=O)N(Cc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000095572726 KD Annotated Clean Cc1ccc2c(c1)C(=O)C(=O)N2CCCn1cc(Cn2ccc(=O)n(Cc3cn(CCCN4C(=O)C(=O)c5cc(C)ccc54)nn3)c2=O)nn1 ZINC000095574111 KD Annotated Anodyne CC[C@H](C)[C@H](NC(=O)CN=[N+]=[N-])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)CS(=O)(=O)F)[C@@H](C)OC(C)=O)[C@@H](C)CC ZINC000095575798 KD Annotated Unstable COC(=O)c1sccc1S(=O)(=O)N1CCC(Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2F)CC1 ZINC000095580360 KD Annotated Clean CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)OC(COC(CO)CO)COC(CO)CO ZINC000095580497 KD Annotated Anodyne CCCC[C@H](OC(=O)CN1CCN(C)CC1)c1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](O[N+](=O)[O-])CO[C@H]12 ZINC000095584243 KD Annotated Anodyne CCCC[C@H](OC(=O)CN1CCN(C)CC1)c1ccccc1C(=O)O[C@@H]1CO[C@@H]2[C@@H](O[N+](=O)[O-])CO[C@@H]21 ZINC000095585738 KD Annotated Anodyne CC[C@H](C)[C@@H]([C@@H](CC(=O)NC[C@H]1O[C@H](C(=O)NCCc2ccccc2)[C@@H](OC)[C@@H]1OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C ZINC000095586292 KD Annotated Anodyne CN1CCN(CCCNc2cc3c(=O)n(C[C@@H]4CCCO4)c(=O)c4c(NCCCN5CCN(C)CC5)cc5c(=O)n(C[C@@H]6CCCO6)c(=O)c2c5c34)CC1 ZINC000095586583 KD Annotated Bother CN1CCN(CCCNc2cc3c(=O)n(C[C@H]4CCCO4)c(=O)c4c(NCCCN5CCN(C)CC5)cc5c(=O)n(C[C@@H]6CCCO6)c(=O)c2c5c34)CC1 ZINC000095586584 KD Annotated Bother CN1CCN(CCCNc2cc3c(=O)n(C[C@H]4CCCO4)c(=O)c4c(NCCCN5CCN(C)CC5)cc5c(=O)n(C[C@H]6CCCO6)c(=O)c2c5c34)CC1 ZINC000095586585 KD Annotated Bother CC(=O)OCn1nnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 ZINC000095587173 KD Annotated Anodyne CCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)N(C)CCN(C)C(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000095588084 KD Annotated Anodyne CC(=O)c1cccc(N[C@H]2[C@H](N)[C@]3(NC(=O)O[C@H]3C)[C@@](C)(O)[C@@]2(O)COC(=O)c2c(C)cccc2O)c1 ZINC000095588248 KD Annotated Anodyne C=C(C=O)[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@](O)(C1)[C@H](OC(C)=O)C(=O)[C@H]1C(C)(C)[C@H](O)C[C@@H](OC(C)=O)[C@@]12C ZINC000095590632 KD Annotated Reactive CC[C@H](C)[C@@H]([C@@H](CC(=O)NC[C@H]1O[C@@H](C(=O)NCCc2ccccc2)[C@@H](OC)[C@@H]1OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C ZINC000095591515 KD Annotated Anodyne O=C(NCCN1CCOCC1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 ZINC000095594932 KD Annotated Anodyne CN(C)C(=O)c1ccn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 ZINC000095594981 KD Annotated Anodyne CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O2 ZINC000095596515 KD Annotated Reactive CC(=O)N1CC(NC(=O)c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)C1 ZINC000095596860 KD Annotated Anodyne CNCCCCNC(=O)c1ccn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 ZINC000095597073 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000095599141 KD Annotated Anodyne COC(=O)[C@H]1C[C@H](OC(=O)NCc2ccccc2F)[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2[C@H]1C(=O)OC ZINC000095599414 KD Annotated Anodyne COC(=O)[C@H]1C[C@H](OC(=O)NCc2ccccc2F)[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2[C@H]1C(=O)OC ZINC000095599415 KD Annotated Anodyne COC(=O)[C@H]1C[C@H](OC(=O)NCc2ccccc2)[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2[C@H]1C(=O)OC ZINC000095599695 KD Annotated Anodyne COC(=O)[C@H]1C[C@H](OC(=O)NCc2ccccc2)[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2[C@H]1C(=O)OC ZINC000095599696 KD Annotated Anodyne COc1ccc(Cn2cc(CN3C[C@H](N4CCN(Cc5ccccc5F)CC4)CS3(=O)=O)nn2)cc1 ZINC000095599905 KD Annotated Anodyne COc1ccc(Cn2cc(CN3C[C@@H](N4CCN(Cc5ccccc5F)CC4)CS3(=O)=O)nn2)cc1 ZINC000095599906 KD Annotated Anodyne COC(=O)[C@H]1C[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]2(OC(=O)NCc2ccccc2)C[C@H]1C(=O)OC ZINC000095600115 KD Annotated Anodyne O=S1(=O)C[C@H](N2CCN(Cc3ccccc3F)CC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1 ZINC000095600420 KD Annotated Anodyne O=S1(=O)C[C@@H](N2CCN(Cc3ccccc3F)CC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1 ZINC000095600421 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095600424 KD Annotated Mild COC(=O)[C@H]1C[C@H](OC(=O)NCc2ccco2)[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2[C@H]1C(=O)OC ZINC000095600482 KD Annotated Anodyne COC(=O)[C@H]1C[C@H](OC(=O)NCc2ccco2)[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2[C@H]1C(=O)OC ZINC000095600483 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 ZINC000095600572 KD Annotated Anodyne COCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095600757 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccnc(N3CCOCC3)c2)OCc2cnnn2CCCC1=O ZINC000095600913 KD Annotated Anodyne O=C(O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O ZINC000095601172 KD Annotated Clean COC(=O)[C@H]1C[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]2(OC(=O)NCc2ccc(OC)c(OC)c2)C[C@H]1C(=O)OC ZINC000095601635 KD Annotated Anodyne COC(=O)[C@H]1C[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]2(OC(=O)NCc2ccccc2F)C[C@H]1C(=O)OC ZINC000095601670 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(OC(=O)NC4CC4)CN(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@@]3(O)C2)cc1 ZINC000095601693 KD 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)NC3CC3)C2)cc1 ZINC000095601694 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 ZINC000095604015 KD Annotated Anodyne COC(=O)[C@H]1C[C@H](OC(=O)NCc2ccc(OC)c(OC)c2)[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2[C@H]1C(=O)OC ZINC000095604336 KD Annotated Anodyne COC(=O)[C@H]1C[C@H](OC(=O)NCc2ccc(OC)c(OC)c2)[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2[C@H]1C(=O)OC ZINC000095604337 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1 ZINC000095604645 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 ZINC000095604889 KD Annotated Anodyne CN1CCC(N2CCN([C@@H]3CN(Cc4cn(Cc5ccc(C(F)(F)F)cc5)nn4)S(=O)(=O)C3)CC2)CC1 ZINC000095605421 KD Annotated Anodyne CN1CCC(N2CCN([C@H]3CN(Cc4cn(Cc5ccc(C(F)(F)F)cc5)nn4)S(=O)(=O)C3)CC2)CC1 ZINC000095605422 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(CN2C(=O)C=CC2=O)cc1)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000095606000 KD Annotated Reactive CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C ZINC000095606456 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000095606457 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000095606458 KD Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095606786 KD Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095606787 KD 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)O)c1ccccc1 ZINC000095606788 KD 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)O)c1ccccc1 ZINC000095606789 KD 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)N(C)C)c1ccccc1 ZINC000095606799 KD Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCS2(=O)=O)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1 ZINC000095606807 KD Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCS2(=O)=O)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1 ZINC000095606808 KD Annotated Anodyne O=C(O[C@H]1CO[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000095606844 KD Annotated Clean O=C(O[C@@H]1OC[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000095606873 KD Annotated Clean 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)N(C)C)c1ccccc1 ZINC000095606910 KD Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCc1cccc(c1)OCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095606912 KD Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCc1cccc(c1)OCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095606913 KD Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@@H]1CCC[C@H](C(=O)O)C1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095606928 KD Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@@H]1CCC[C@H](C(=O)O)C1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095606929 KD Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@H]1CCC[C@H](C(=O)O)C1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095606930 KD Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H]([C@H]1CCC[C@H](C(=O)O)C1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095606931 KD Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)Oc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095606935 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCC(=O)O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095607057 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095607181 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](NC(C)=O)C(C)C)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095607193 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@@H]1CCCN1C(C)=O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095607197 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@@H](CCSC)NC(C)=O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095607244 KD Annotated Clean O=C(COC[C@@](O)(COC(=O)c1cc(O)c(O)c(O)c1)[C@H](COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000095607269 KD Annotated Clean O=C(COC[C@](O)(COC(=O)c1cc(O)c(O)c(O)c1)[C@H](COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000095607270 KD Annotated Clean O=C(NCCCCCNC(=O)C1=NO[C@]2(C=C(Br)C(=O)[C@H](Br)[C@@H]2O)C1)C1=NO[C@]2(C=C(Br)C(=O)[C@H](Br)[C@@H]2O)C1 ZINC000095607287 KD 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](NC(=O)C(F)(F)F)[C@H]1O ZINC000095607331 KD Annotated Clean C[C@H](C(=O)CC[C@@H](C)CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000095607334 KD Annotated Anodyne C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)c(CCC(=O)O)c2C)NC1=O ZINC000095607461 KD Annotated Anodyne C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)c(CCC(=O)O)c2C)NC1=O ZINC000095607462 KD Annotated Anodyne C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(CCC(=O)O)c2C)NC1=O ZINC000095607463 KD Annotated Anodyne C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)c(CCC(=O)O)c2C)NC1=O ZINC000095607464 KD Annotated Anodyne COC(OC)[C@]1(C)Oc2ccc(NS(C)(=O)=O)cc2[C@H](/N=C(\NC#N)NCc2ccccc2)[C@@H]1O ZINC000095607485 KD Annotated Mild CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@@](C)(O)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(C)=O)[C@@H]1OC(=O)C(C)C ZINC000095607713 KD Annotated Anodyne CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@@](C)(O)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(C)=O)[C@@H]1OC(=O)C(C)C ZINC000095607719 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(cc([N+](=O)[O-])c4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095607737 KD Annotated Bother COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(cc([N+](=O)[O-])c4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095607738 KD Annotated Bother COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(c([N+](=O)[O-])cc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095607797 KD Annotated Bother COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(c(O)cc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095607805 KD Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCC(C(=O)O)CC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095607930 KD Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCC(C(=O)O)CC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095607931 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095608369 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095608539 KD Annotated Clean O=C(Oc1c(O)cc(C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1O)c1cc(O)c(O)c(O)c1 ZINC000095608849 KD Annotated Clean in-man O=C(Oc1c(O)cc(C(=O)OC2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)CC(O)(C(=O)O)C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1O)c1cc(O)c(O)c(O)c1 ZINC000095609564 KD Annotated Clean in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095609639 KD Annotated Mild COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095610652 KD 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@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095610706 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@H](NC3=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000095610739 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3Cc4cccc(c4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095610799 KD Annotated Anodyne N#Cc1ccc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@H](C(=O)O)[C@H](/C=C/C[n+]4cccc5ccsc54)CS[C@H]23)c2csc(N)n2)C(=O)O)c(O)c1O ZINC000095610860 KD Annotated Mild N#Cc1ccc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@H](C(=O)O)[C@@H](/C=C/C[n+]4cccc5ccsc54)CS[C@H]23)c2csc(N)n2)C(=O)O)c(O)c1O ZINC000095610861 KD Annotated Mild N#Cc1ccc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)[C@H](/C=C/C[n+]4cccc5ccsc54)CS[C@H]23)c2csc(N)n2)C(=O)O)c(O)c1O ZINC000095610862 KD Annotated Mild N#Cc1ccc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@H](/C=C/C[n+]2cccc4ccsc42)[C@@H]3C(=O)O)c2csc(N)n2)C(=O)O)c(O)c1O ZINC000095610863 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C2(C)C[C@](C)(C(=O)O)C[C@](C)(C(=O)O)C2)[C@@H](O)[C@@H](C)O1 ZINC000095610963 KD Annotated Clean CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCCCCCCCNC[C@H](O)COC[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@H]34)O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000095611104 KD Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1cccc(N2C(=O)C=CC2=O)c1)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000095611572 KD Annotated Reactive CC(=O)OC[C@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@]14O[C@]3(C)COC(=O)c1cccnc1[C@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095612104 KD Annotated Anodyne CC(=O)OC[C@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@]3(C)COC(=O)c1cccnc1[C@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095612105 KD Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)c1cccc(c1)OCCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095612750 KD Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)c1cccc(c1)OCCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095612751 KD Annotated Anodyne CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cc(OC)cc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095612844 KD Annotated Anodyne CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cc(OC)cc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000095612845 KD Annotated Anodyne O=C(O[C@@H]1OC[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000095612848 KD Annotated Clean O=C(O[C@H]1CO[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000095612870 KD Annotated Clean O=C(O[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)CO[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000095612903 KD Annotated Clean O=C(O[C@@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)OC[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000095612904 KD Annotated Clean O=C(NCCCCCNC(=O)C1=NO[C@]2(C=C(Br)C(=O)[C@@H](Br)[C@@H]2O)C1)C1=NO[C@]2(C=C(Br)C(=O)[C@@H](Br)[C@@H]2O)C1 ZINC000095612907 KD Annotated Reactive COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(=O)[C@H](Br)[C@@H]3O)C1)=NO2 ZINC000095612909 KD Annotated Reactive O=C(O[C@@H]1CO[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000095612918 KD Annotated Clean O=C(O[C@@H]1OC[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000095612957 KD Annotated Clean CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5C[C@H]6C(=C(O)[C@]5(O)C4=O)C(=O)c4c(O)cccc4[C@@]6(C)O)CC3)cc21 ZINC000095613081 KD Annotated Mild C[C@H](C(=O)CC[C@@H](C)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000095613093 KD Annotated Anodyne C[C@H](C(=O)CC[C@@H](C)CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000095613135 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](O)[C@@H](OC)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@H]2O[C@@]12C ZINC000095613145 KD Annotated Anodyne CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5C[C@H]6C(=C(O)[C@]5(O)C4=O)C(=O)c4c(O)cccc4[C@@]6(C)O)[C@H](C)C3)c(F)c21 ZINC000095613227 KD 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@]4(O)C[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 ZINC000095613363 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(cc(O)c4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095613424 KD Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](O)[C@@H]2O)c2cc(cc(O)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)/C=C/1C ZINC000095613476 KD Annotated Anodyne COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(=O)[C@@H](Br)[C@@H]3O)C1)=NO2 ZINC000095613791 KD Annotated Reactive COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(cc(N)c4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095614368 KD Annotated Anodyne O=C(Oc1c(O)cc(C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1O)c1cc(O)c(O)c(O)c1 ZINC000095614591 KD Annotated Clean in-man 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]5CCCC[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 ZINC000095614798 KD Annotated Anodyne CO[C@@H]1CO[C@@H](OCC[C@@H](/C=C/[C@@H](C)[C@H]2[C@@H](O)[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 ZINC000095614869 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(c(N)cc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095614882 KD Annotated Anodyne CCCCCC[C@H]1NC(=O)[C@@H]([C@H](O)C(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C1=O ZINC000095614938 KD Annotated Anodyne C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCCCC/C=C/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000095614953 KD Annotated Mild O=C(O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(CN4CCOCC4)cc3)C(=O)N12)C(=O)COC(=O)c1c(Cl)cccc1Cl ZINC000095615015 KD Annotated Anodyne CC1(C)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](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 ZINC000095615059 KD Annotated Anodyne CC[C@H](C)c1c(O)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O[C@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H]([C@H](OC)C(=O)[C@H](O)[C@@H](C)O)C3 ZINC000095615114 KD Annotated Anodyne C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCC/C=C/C=C\C=C\C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000095615120 KD Annotated Mild C=C1C[C@@H](OC(=O)Cc2ccc(O)cc2)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000095615242 KD Annotated Mild CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O ZINC000095615329 KD Annotated Mild CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@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 ZINC000095615394 KD Annotated Mild CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccccc2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O ZINC000095615486 KD Annotated Anodyne CC(=O)OC[C@]12[C@H](O)[C@H](OC(=O)c3cccnc3)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095615975 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@@H]3O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000095615977 KD Annotated Anodyne CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2O[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@]4(O)C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(C)C)[C@H](OC)[C@H]1O ZINC000095615995 KD 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](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC ZINC000095616022 KD Annotated Clean C[C@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)(C)C)NC1=O ZINC000095617214 KD Annotated Anodyne C[C@@H]1NC(=O)[C@@H](CC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)(C)C)NC1=O ZINC000095617241 KD Annotated Anodyne C[C@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)(C)C)NC1=O ZINC000095617264 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3[C@@H](OC(C)=O)[C@@H]4[C@H]([C@H](C)C=C5OC(=O)[C@@](C)(O)[C@@]54C)[C@@]13C)[C@@H](OC(C)=O)C(=O)[C@@]1(O)C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@]21C ZINC000095617268 KD Annotated Anodyne C#CCNCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC=C)CC(=O)N(CC(N)=O)CC(C)C)Cc1ccco1)Cc1ccco1)Cc1ccco1)CC(C)C ZINC000095617270 KD Annotated Mild C[C@@H]1NC(=O)[C@@H](CC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)(C)C)NC1=O ZINC000095617285 KD Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@@H](OC(C)=O)[C@@H]4[C@H]([C@H](C)C=C5OC(=O)[C@@](C)(O)[C@@]54C)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](OC(C)=O)C(=O)[C@@]1(O)C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@]21C ZINC000095617293 KD Annotated Anodyne O=C1O[C@@H]2C(O)=c3oc(=O)c4c5c(oc(=O)c(c35)[C@@H]2c2c1cc(O)c(O)c2O)c(O)c1oc(=O)c2cc(O)c(O)c(O)c2c14 ZINC000095617902 KD Annotated Clean in-man metabolite O=C1O[C@@H]2C(O)=c3oc(=O)c4c5c(oc(=O)c(c35)[C@H]2c2c1cc(O)c(O)c2O)c(O)c1oc(=O)c2cc(O)c(O)c(O)c2c14 ZINC000095617903 KD Annotated Clean in-man metabolite O=C1O[C@H]2C(O)=c3oc(=O)c4c5c(oc(=O)c(c35)[C@@H]2c2c1cc(O)c(O)c2O)c(O)c1oc(=O)c2cc(O)c(O)c(O)c2c14 ZINC000095617904 KD Annotated Clean in-man metabolite O=C1O[C@H]2C(O)=c3oc(=O)c4c5c(oc(=O)c(c35)[C@H]2c2c1cc(O)c(O)c2O)c(O)c1oc(=O)c2cc(O)c(O)c(O)c2c14 ZINC000095617905 KD Annotated Clean in-man metabolite COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@H]3O[C@H]1C[C@@H](/N=C(\O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095618569 KD Annotated Mild in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@H]3O[C@H]1C[C@@H](/N=C(\O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000095618570 KD Annotated Mild in-man CN(C)CCCN1c2cc(Cl)ccc2CCc2c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cccc21 ZINC000095618891 KD Annotated Anodyne in-man O=C1O/C(=C(/C(=O)O)c2ccc(O)cc2)C(O)=C1C1=CC(=O)[C@]2(O)[C@H]1[C@H]1C(=O)O[C@H]3CC(=O)[C@@H]2[C@]31C1=C(O)/C(=C(\C(=O)O)c2ccc(O)cc2)OC1=O ZINC000095627991 KD Annotated Mild in-vitro 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(C)=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 ZINC000095629551 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1 ZINC000095660939 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCCO3)OCc2cnnn2CCCC1=O ZINC000095661134 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1 ZINC000095661756 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(-n3cccn3)cc2)OCc2cnnn2CCCC1=O ZINC000095661943 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCCO3)OCc2cnnn2CCCC1=O ZINC000095661989 KD Annotated Anodyne C[C@H]1CN(C)C(=O)c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2O[C@H]1CN(C)C(=O)OC(C)(C)C ZINC000095662282 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C ZINC000095662749 KD Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)CN1CCOCC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095664382 KD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1 ZINC000095665854 KD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1 ZINC000095666445 KD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1 ZINC000095666546 KD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1 ZINC000095666609 KD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(S(=O)(=O)c1cn(C)cn1)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095680640 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@H]1C ZINC000095680893 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C ZINC000095680894 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C ZINC000095680895 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@H]1C ZINC000095680896 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@H]1C ZINC000095680897 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)CN2CCOCC2)C[C@H]1C ZINC000095681035 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C ZINC000095681036 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C ZINC000095681038 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C ZINC000095681041 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)CN2CCOCC2)C[C@H]1C ZINC000095681043 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C ZINC000095681044 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@H]1C ZINC000095681047 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@H]1C ZINC000095681049 KD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)CN1CCOCC1)[C@H](C)CO2 ZINC000095681169 KD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)CN1CCOCC1)[C@@H](C)CO2 ZINC000095681170 KD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CN1CCOCC1)[C@H](C)CO2 ZINC000095681171 KD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CN1CCOCC1)[C@@H](C)CO2 ZINC000095681172 KD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CN1CCOCC1)[C@H](C)CO2 ZINC000095681174 KD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CN1CCOCC1)[C@@H](C)CO2 ZINC000095681175 KD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CN1CCOCC1)[C@H](C)CO2 ZINC000095686757 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095687381 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C ZINC000095687382 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C ZINC000095687383 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C ZINC000095687384 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095687385 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C ZINC000095687386 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095687387 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095687388 KD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CN1CCOCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095688345 KD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CN1CCOCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095688346 KD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CN1CCOCC1)C[C@H](C)[C@@H](OC)CN(C)C2=O ZINC000095688347 KD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CN1CCOCC1)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095688348 KD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CN1CCOCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095688349 KD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CN1CCOCC1)C[C@H](C)[C@H](OC)CN(C)C2=O ZINC000095688350 KD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CN1CCOCC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095688351 KD Annotated Anodyne CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CN1CCOCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095688352 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CN(C)C)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@H]1C ZINC000095691281 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C ZINC000095692742 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@H]1C ZINC000095692874 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@H]1C ZINC000095693029 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C ZINC000095693071 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)CN2CCOCC2)C[C@H]1C ZINC000095693085 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)CN2CCOCC2)C[C@H]1C ZINC000095693137 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C ZINC000095693214 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C ZINC000095693415 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C ZINC000095693433 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@H]1C ZINC000095693497 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(S(=O)(=O)CC(F)(F)F)C[C@H]1C ZINC000095693499 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@H]1C ZINC000095693796 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C ZINC000095693947 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)OCc2cn(nn2)CCCC1=O ZINC000095694011 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 ZINC000095694013 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)OCc2cn(nn2)CCCC1=O ZINC000095694015 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 ZINC000095694017 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 ZINC000095694019 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccnc(N3CCOCC3)c2)OCc2cn(nn2)CCCC1=O ZINC000095694049 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)c1ccc(N2CCN(C)CC2)cc1 ZINC000095694058 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(N3CCN(C)CC3)cc2)OCc2cnnn2CCCC1=O ZINC000095694079 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)c1ccc(N2CCN(C)CC2)cc1 ZINC000095694102 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)c1ccc(N2CCN(C)CC2)cc1 ZINC000095699123 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(N3CCN(C)CC3)cc2)OCc2cn(nn2)CCCC1=O ZINC000095699137 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)c1ccc(N2CCN(C)CC2)cc1 ZINC000095699138 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000095699154 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCCO3)OCc2cn(nn2)CCCC1=O ZINC000095699156 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 ZINC000095699158 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)OCc2cnnn2CCCC1=O ZINC000095699160 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc2c(c1)OCCN2C ZINC000095699161 KD Annotated Clean C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccnc(N3CCOCC3)c2)OCc2cnnn2CCCC1=O ZINC000095699163 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 ZINC000095699164 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C(=O)c1ccncc1 ZINC000095699925 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699926 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699927 KD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699928 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095699929 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699930 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C(=O)c1ccncc1 ZINC000095699931 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699932 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C(=O)c1ccncc1 ZINC000095699933 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699934 KD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699935 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095699936 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699937 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699938 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C(=O)c1ccncc1 ZINC000095699939 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095700239 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095700240 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc2ncc(C#Cc3ccccn3)cc2C1=O ZINC000095700241 KD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095700242 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095700243 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095700244 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2ncc(C#Cc3ccccn3)cc2C1=O ZINC000095700245 KD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095700246 KD Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)CN2CCOCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095700485 KD Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)CN2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095700486 KD Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)CN2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095700487 KD Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)CN2CCOCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095700488 KD Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)CN2CCOCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095700489 KD Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)CN2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095700490 KD Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)CN2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 ZINC000095700491 KD Annotated Mild COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)CN2CCOCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 ZINC000095700492 KD Annotated Mild COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN(C)C)O2 ZINC000095703207 KD Annotated Mild COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2 ZINC000095703208 KD Annotated Mild COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2 ZINC000095703209 KD Annotated Mild COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN(C)C)O2 ZINC000095703210 KD Annotated Mild COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2 ZINC000095703211 KD Annotated Mild COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)O2 ZINC000095703212 KD Annotated Mild COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)O2 ZINC000095703213 KD Annotated Mild COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2 ZINC000095703214 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095703466 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O ZINC000095703467 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095703468 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095703469 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095703470 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O ZINC000095703471 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095703472 KD Annotated Mild CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095703538 KD Annotated Mild CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095703539 KD Annotated Mild CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095703540 KD Annotated Mild CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095703541 KD Annotated Mild CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095703542 KD Annotated Mild CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN1CCOCC1)O2 ZINC000095703543 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1cccnc1 ZINC000095703587 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1cccnc1 ZINC000095703588 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095703589 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1cccnc1 ZINC000095703590 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1cccnc1 ZINC000095703591 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1cccnc1 ZINC000095703592 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095703593 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1cccnc1 ZINC000095703594 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000095703609 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000095703610 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O ZINC000095703611 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000095703612 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000095703613 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000095703614 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O ZINC000095703615 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1 ZINC000095703616 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccccn1 ZINC000095708314 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccccn1 ZINC000095708315 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095708316 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccccn1 ZINC000095708317 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccccn1 ZINC000095708318 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccccn1 ZINC000095708319 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095708320 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccccn1 ZINC000095708321 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095709221 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095709222 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O ZINC000095709223 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095709224 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095709225 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095709226 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O ZINC000095709227 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095709228 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)CCN1CCCCC1 ZINC000095709889 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)CCN1CCCCC1 ZINC000095709891 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCN2CCCCC2)Oc2ncc(C#CCN(C)C)cc2C1=O ZINC000095709893 KD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)CCN1CCCCC1 ZINC000095709896 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)CCN1CCCCC1 ZINC000095709898 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)CCN1CCCCC1 ZINC000095709899 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CCN2CCCCC2)Oc2ncc(C#CCN(C)C)cc2C1=O ZINC000095709901 KD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)CCN1CCCCC1 ZINC000095709903 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095712507 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095712510 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2cc(C#Cc3cccnc3)ccc2S1(=O)=O ZINC000095712513 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095712516 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095712519 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@H]1CN(C)C(=O)CN(C)C ZINC000095712521 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2cc(C#Cc3cccnc3)ccc2S1(=O)=O ZINC000095712524 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C ZINC000095712527 KD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095713013 KD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095713017 KD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095713021 KD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095713027 KD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095713031 KD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095713034 KD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095713038 KD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095713043 KD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095713354 KD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095713357 KD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095713361 KD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cccc(F)c1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095713364 KD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095713367 KD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095713372 KD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095713375 KD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CCN1CCCCC1)O2 ZINC000095714738 KD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2 ZINC000095714740 KD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2 ZINC000095714742 KD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2 ZINC000095714744 KD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CCN1CCCCC1)O2 ZINC000095714746 KD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CCN1CCCCC1)O2 ZINC000095714748 KD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CCN1CCCCC1)O2 ZINC000095714750 KD Annotated Mild COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2 ZINC000095714752 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095716388 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C(=O)c1ccccc1 ZINC000095716390 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095716392 KD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095716393 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095716395 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095716397 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C(=O)c1ccccc1 ZINC000095716398 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095716401 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095716404 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C(=O)c1ccccc1 ZINC000095716406 KD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095716409 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095716411 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095716413 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095716415 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095716416 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095716738 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2cnccn2)Oc2cc(Br)ccc2S1(=O)=O ZINC000095716740 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095716741 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095716743 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)c1cnccn1 ZINC000095716745 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2cc(Br)ccc2S1(=O)=O ZINC000095716747 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)c1cnccn1 ZINC000095716750 KD Annotated Anodyne COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095726327 KD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095726329 KD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095726331 KD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095726333 KD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095726335 KD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095726338 KD Annotated Mild COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095726340 KD Annotated Mild COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095726342 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095726459 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095726461 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O ZINC000095726463 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095726465 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095726467 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)S(C)(=O)=O ZINC000095726469 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O ZINC000095726472 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)S(C)(=O)=O ZINC000095726474 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095726708 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN2CCOCC2)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O ZINC000095726710 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095726714 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095726717 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095726720 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O ZINC000095726723 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095726726 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095729180 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095729184 KD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095729188 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095729190 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095729194 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2ccccn2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095729197 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095729200 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095729204 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095729207 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095729209 KD Annotated Mild C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095729213 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095729217 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095729219 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccn2)Oc2cc(C#C[C@@H](C)O)ccc2S1(=O)=O ZINC000095729223 KD Annotated Mild C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095729226 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C(=O)Cc1ccccn1 ZINC000095729230 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095729341 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095729342 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccncc1 ZINC000095734065 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccncc1 ZINC000095734247 KD Annotated Mild C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccncc1 ZINC000095734249 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccncc1 ZINC000095734282 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccncc1 ZINC000095734367 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095734447 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccncc1 ZINC000095734555 KD Annotated Mild COc1ccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)CN2CCOCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095734781 KD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095734853 KD Annotated Mild COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)CN2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095734872 KD Annotated Mild COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)CN2CCOCC2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095734877 KD Annotated Mild COCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095734963 KD Annotated Mild COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)CN2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095734982 KD Annotated Mild COc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)CN2CCOCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095735000 KD Annotated Mild COc1ccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)CN2CCOCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095735015 KD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C ZINC000095735065 KD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000095735088 KD Annotated Mild COCC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095735106 KD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095735254 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095735268 KD Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095735293 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095735313 KD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095735331 KD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095735345 KD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095735386 KD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095735404 KD Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 ZINC000095735441 KD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095735448 KD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095735492 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O ZINC000095735575 KD Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 ZINC000095735628 KD Annotated Mild CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095735723 KD Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O ZINC000095735751 KD Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N2CCCCC2)[C@H](O)[C@H](C)O1 ZINC000095749617 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@H]3O[C@H]1C[C@@H](/N=C(\O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000095749643 KD Annotated Mild in-man COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@H]3O[C@H]1C[C@@H](/N=C(\O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000095749645 KD Annotated Mild in-man COc1cccc2c1C(=O)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](I)[C@@H](C)O1 ZINC000095749721 KD Annotated Reactive C=CCOC(=O)[C@@H]1[C@@H](C(=O)NC)N[C@H](c2ccccc2OCCO)[C@@]12C(=O)Nc1ccc(I)cc12 ZINC000095783391 KD Annotated Mild COC(=O)c1c2oc(c1C(=O)OC)C(=O)N[C@H](Cc1ccccc1)Cn1cc(nn1)CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](CO)CC2 ZINC000095783736 KD Annotated Anodyne CCOC(=O)c1cn(C[C@H](Cc2ccccc2)NC(=O)N[C@H](CO)CCc2oc(C(C)=O)c(C(=O)OC)c2C(=O)OC)nn1 ZINC000095783774 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCCn2cc(CN3C(=O)COC[C@H]3c3ccccc3)nn2)C(C)C)cc1 ZINC000095783874 KD Annotated Anodyne COC(=O)[C@H](Cc1ccccc1)N1CC2=C[C@@H](C3CC3)n3c(=O)n(C)c(=O)n3[C@H]2[C@@H]1[C@@H](O)Cc1ccccc1 ZINC000095783912 KD Annotated Anodyne COC(=O)c1c2oc(c1C(=O)OC)C(=O)N[C@@H](Cc1ccccc1)Cn1cc(nn1)CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](CO)CC2 ZINC000095784252 KD Annotated Anodyne COC(=O)[C@H](Cc1ccccc1)N1CC2=C[C@H](C3CC3)n3c(=O)n(C)c(=O)n3[C@@H]2[C@H]1[C@H](O)Cc1ccccc1 ZINC000095784257 KD Annotated Anodyne COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@@H](Cc2ccccc2)Cn2cc(C3(O)CCCC3)nn2)oc(C(=O)N2CCOCC2)c1C(=O)OC ZINC000095784698 KD Annotated Anodyne COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](NCc2ccccc2F)[C@@H]1O ZINC000095784728 KD Annotated Anodyne COC(=O)c1c2oc(c1C(=O)OC)C(=O)N[C@@H](Cc1ccccc1)Cn1cc(nn1)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)N[C@@H](CO)CC2 ZINC000095784892 KD Annotated Anodyne CN(C)CCCCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1cccc(OCCO)c1 ZINC000095785337 KD Annotated Anodyne C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C(=O)O)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000095786009 KD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CN(CC2CCOCC2)C1 ZINC000095793797 KD Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(C(=O)CN1CCOCC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095793849 KD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1 ZINC000095794672 KD Annotated Anodyne COc1ccc(S(=O)(=O)N2CC3(CN(C(=O)CN(C)C)[C@H](CO)c4c3c3ccc(OC)cc3n4C)C2)cc1 ZINC000095796180 KD Annotated Anodyne CCS(=O)(=O)N1CC2(C1)CN(S(=O)(=O)c1cccc(OC)c1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095796714 KD Annotated Anodyne CCS(=O)(=O)N1CC2(C1)CN(S(=O)(=O)c1cccc(OC)c1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095796715 KD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1 ZINC000095797993 KD Annotated Anodyne COC(=O)C1(N2CC3=C[C@@H]([C@@H](O)Cc4ccccc4)n4c(=O)n(C)c(=O)n4[C@@H]3[C@@H](C3CC3)O2)CCCC1 ZINC000095798328 KD Annotated Anodyne COc1ccc(NC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c(OC)c1 ZINC000095810175 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000095810253 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCCO3)OCc2cn(nn2)CCCC1=O ZINC000095810254 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000095810255 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000095810382 KD Annotated Anodyne CCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1C[C@@H](O)CCNC(=O)/C=C\[C@H](C)NC1=O)[C@@H](C)O ZINC000095810864 KD Annotated Mild C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095818279 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000095818387 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000095818388 KD Annotated Anodyne COc1ccc(NC(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c(OC)c1 ZINC000095818403 KD Annotated Anodyne COc1ccc(NC(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@H]2C)c(OC)c1 ZINC000095818405 KD Annotated Anodyne COc1ccc(NC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c(OC)c1 ZINC000095818406 KD Annotated Anodyne COc1ccc(NC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)c(OC)c1 ZINC000095818407 KD Annotated Anodyne COc1ccc(NC(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c(OC)c1 ZINC000095818408 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 ZINC000095818412 KD Annotated Anodyne COc1ccccc1S(=O)(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C ZINC000095818447 KD Annotated Anodyne COc1ccccc1S(=O)(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C ZINC000095818571 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3C(=O)N(C)[C@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@H]3O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000095831920 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3C(=O)N(C)[C@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@@H]3O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000095831921 KD Annotated Anodyne COc1ccc(NC(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)c(OC)c1 ZINC000095834391 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1ccc(-n2cccn2)cc1 ZINC000095835748 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc2c(c1)OCCN2C ZINC000095846072 KD Annotated Clean C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc2c(c1)OCCN2C ZINC000095846533 KD Annotated Clean C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc2c(c1)OCCN2C ZINC000095846534 KD Annotated Clean C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCCN3C)OCc2cnnn2CCCC1=O ZINC000095847337 KD Annotated Clean C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc2c(c1)OCCN2C ZINC000095847808 KD Annotated Clean C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc2c(c1)OCCN2C ZINC000095849641 KD Annotated Clean C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc2c(c1)OCCN2C ZINC000095849643 KD Annotated Clean C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc2c(c1)OCCN2C ZINC000095850365 KD Annotated Clean C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCCN3C)OCc2cn(nn2)CCCC1=O ZINC000095853428 KD Annotated Clean C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc2c(c1)OCCN2C ZINC000095853429 KD Annotated Clean C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1 ZINC000095854523 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccc(-n2cccn2)cc1 ZINC000095854528 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)c1ccc(N2CCN(C)CC2)cc1 ZINC000095854531 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc2c(c1)OCCN2C ZINC000095855168 KD Annotated Clean C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCCN3C)OCc2cn(nn2)CCCC1=O ZINC000095855169 KD Annotated Clean C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1 ZINC000095856078 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1ccc(-n2cccn2)cc1 ZINC000095856084 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 ZINC000095857461 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1 ZINC000095857462 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(N3CCN(C)CC3)cc2)OCc2cn(nn2)CCCC1=O ZINC000095857471 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1ccc(-n2cccn2)cc1 ZINC000095857472 KD Annotated Anodyne CCO[C@]12[C@@H](O)[C@H](OC)[C@@]3(O)C[C@H]([C@@H]1[C@H]3OC(=O)c1ccc(OC)cc1)[C@@]13[C@@H](OC)C[C@@H](O)[C@@]4(COC)CN(CC)[C@@H]1[C@@H]2[C@H](OC)[C@@H]34 ZINC000095859745 KD Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccc(-n2cccn2)cc1 ZINC000095859781 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccnc(N3CCOCC3)c2)OCc2cn(nn2)CCCC1=O ZINC000095860638 KD Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(-n3cccn3)cc2)OCc2cn(nn2)CCCC1=O ZINC000095860645 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)c1ccc(N2CCN(C)CC2)cc1 ZINC000095860647 KD Annotated Anodyne C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)c1ccc(N2CCN(C)CC2)cc1 ZINC000095861318 KD Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccc2c(c1)OCCN2C ZINC000095862057 KD Annotated Clean COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@H]3OCC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000095862776 KD Annotated Anodyne COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@H]3OCC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000095862777 KD Annotated Anodyne COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@H]3OCC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000095862778 KD Annotated Anodyne COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5CO[C@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@H]3OCC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000095862779 KD Annotated Anodyne COc1ccc(S(=O)(=O)N2CC3(CN(C(=O)CN(C)C)[C@@H](CO)c4c3c3ccc(OC)cc3n4C)C2)cc1 ZINC000095865211 KD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CN(Cc2ccncc2)C1 ZINC000095865455 KD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CN(Cc2ccncc2)C1 ZINC000095865456 KD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C(=O)NC(C)C)CC1 ZINC000095865918 KD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C(=O)C2CC2)CC1 ZINC000095865925 KD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C(=O)C2CC2)CC1 ZINC000095865926 KD Annotated Anodyne COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CN1CCOCC1)CC31CCN(C(=O)NC(C)C)CC1 ZINC000095865943 KD Annotated Anodyne CCCNC(=O)N1CCC2(CC1)CN(C(=O)CN1CCOCC1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095865973 KD Annotated Anodyne CCCNC(=O)N1CCC2(CC1)CN(C(=O)CN1CCOCC1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095865974 KD Annotated Anodyne COC(=O)c1c(CC[C@@H](CO)NC(=O)N[C@H](Cn2cc(-c3cncn3C)nn2)C(C)C)oc(C(C)=O)c1C(=O)OC ZINC000095867399 KD Annotated Anodyne CCS(=O)(=O)N1CC2(C1)CN(S(=O)(=O)c1ccccc1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095867609 KD Annotated Anodyne CCS(=O)(=O)N1CC2(C1)CN(S(=O)(=O)c1ccccc1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095867629 KD Annotated Anodyne CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C ZINC000095868250 KD Annotated Anodyne CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(S(=O)(=O)c2cn(C)cn2)C[C@H]1C ZINC000095868271 KD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CN(C(=O)C2CCOCC2)C1 ZINC000095868609 KD Annotated Anodyne COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCOCC1)CC31CN(C(=O)C2CCOCC2)C1 ZINC000095868610 KD Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(S(=O)(=O)c1cn(C)cn1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095868738 KD Annotated Anodyne CCS(=O)(=O)N1CCC2(CC1)CN(S(=O)(=O)c1cn(C)cn1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095868739 KD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1 ZINC000095868929 KD Annotated Anodyne COC(=O)c1c(CC[C@@H](CO)NC(=O)N2CCC[C@H]2Cn2cc(C3(O)CCCCC3)nn2)oc(C(C)=O)c1C(=O)OC ZINC000095871705 KD Annotated Anodyne CN(C)C(=O)c1ccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N[C@@H](C(=O)NCCc3ccccc3)[C@@H]2CO)cc1 ZINC000095881699 KD Annotated Anodyne CN(C)C(=O)c1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NCCc4ccccc4)N[C@@H]32)cc1 ZINC000095881700 KD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCc2ccccc2C1 ZINC000095885030 KD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCc2ccccc2C1 ZINC000095885031 KD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)c1 ZINC000095885379 KD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)c1 ZINC000095885380 KD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)c1 ZINC000095885381 KD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)c1 ZINC000095885382 KD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)c1 ZINC000095885383 KD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)c1 ZINC000095885384 KD Annotated Anodyne Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)c1 ZINC000095885385 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCCN4CCCCC4)CC[C@@H]32)cc1 ZINC000095885538 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCCN4CCCCC4)CC[C@@H]32)cc1 ZINC000095885539 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCCN4CCCCC4)CC[C@H]32)cc1 ZINC000095885540 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCCN4CCCCC4)CC[C@H]32)cc1 ZINC000095885541 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCCN4CCCCC4)CC[C@H]32)cc1 ZINC000095885542 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCCN4CCCCC4)CC[C@@H]32)cc1 ZINC000095885543 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCCN4CCCCC4)CC[C@H]32)cc1 ZINC000095885544 KD Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCCN4CCCCC4)CC[C@@H]32)cc1 ZINC000095885545 KD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCCN1CCCCC1 ZINC000095885595 KD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCCN1CCCCC1 ZINC000095885596 KD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCCN1CCCCC1 ZINC000095885597 KD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCCN1CCCCC1 ZINC000095885598 KD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCCN1CCCCC1 ZINC000095885599 KD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCCN1CCCCC1 ZINC000095885600 KD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCCN1CCCCC1 ZINC000095885601 KD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)NCc1ccncn1 ZINC000095885810 KD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)NCc1ccncn1 ZINC000095885811 KD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1 ZINC000095885854 KD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1 ZINC000095885855 KD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1 ZINC000095885856 KD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1 ZINC000095885857 KD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1 ZINC000095885858 KD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1 ZINC000095885859 KD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1 ZINC000095885860 KD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1 ZINC000095885861 KD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCC1 ZINC000095885929 KD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCC1 ZINC000095885930 KD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCC1 ZINC000095885931 KD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCC1 ZINC000095885932 KD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCC1 ZINC000095885933 KD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCC1 ZINC000095885934 KD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCC1 ZINC000095885935 KD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCC1 ZINC000095885936 KD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NC1Cc2ccccc2C1 ZINC000095886086 KD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NC1Cc2ccccc2C1 ZINC000095886087 KD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NC1Cc2ccccc2C1 ZINC000095886088 KD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NC1Cc2ccccc2C1 ZINC000095886089 KD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCc1ccncn1 ZINC000095886539 KD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2F)O1)NCc1ccccc1F ZINC000095886587 KD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2F)O1)NCc1ccccc1F ZINC000095886588 KD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2F)O1)NCc1ccccc1F ZINC000095886589 KD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2F)O1)NCc1ccccc1F ZINC000095886590 KD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2F)O1)NCc1ccccc1F ZINC000095886591 KD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2F)O1)NCc1ccccc1F ZINC000095886592 KD Annotated Anodyne O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCCC1 ZINC000095886749 KD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCCC1 ZINC000095886750 KD Annotated Anodyne O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCCC1 ZINC000095886751 KD Annotated Anodyne O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCCC1 ZINC000095886752 KD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCCC1 ZINC000095886753 KD Annotated Anodyne O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCCC1 ZINC000095886754 KD Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@@H]32)c1 ZINC000095887239 KD Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@H]32)c1 ZINC000095887240 KD Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@H]32)c1 ZINC000095887241 KD Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@H]32)c1 ZINC000095887242 KD Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@@H]32)c1 ZINC000095887243 KD Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@@H]32)c1 ZINC000095887244 KD Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@H]32)c1 ZINC000095887245 KD Annotated Anodyne COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@@H]32)c1 ZINC000095887246 KD Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1 ZINC000095887735 KD Annotated Anodyne CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1 ZINC000095887736 KD Annotated Anodyne CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCCN3CCOCC3)O[C@H]1CO2 ZINC000095892276 KD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)CC1 ZINC000095892895 KD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)CC1 ZINC000095892896 KD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)CC1 ZINC000095892897 KD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)CC1 ZINC000095892898 KD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)CC1 ZINC000095892899 KD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)CC1 ZINC000095892900 KD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)CC1 ZINC000095892901 KD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)C5CCOCC5)cc4C(=O)N3C)O2)CC1 ZINC000095892902 KD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)c5cscn5)cc4C(=O)N3C)O2)CC1 ZINC000095893090 KD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)c5cscn5)cc4C(=O)N3C)O2)CC1 ZINC000095893091 KD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)c5cscn5)cc4C(=O)N3C)O2)CC1 ZINC000095893092 KD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)c5cscn5)cc4C(=O)N3C)O2)CC1 ZINC000095893093 KD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)c5cscn5)cc4C(=O)N3C)O2)CC1 ZINC000095893094 KD Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COc4ccc(NC(=O)c5cscn5)cc4C(=O)N3C)O2)CC1 ZINC000095893095 KD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@@H](COc4ccc(NC(=O)c5cscn5)cc4C(=O)N3C)O2)CC1 ZINC000095893096 KD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@H](COc4ccc(NC(=O)c5cscn5)cc4C(=O)N3C)O2)CC1 ZINC000095893097 KD 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)N1CCOCC1 ZINC000095899773 KD 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)N1CCOCC1 ZINC000095899774 KD 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)N1CCOCC1 ZINC000095899775 KD 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)N1CCOCC1 ZINC000095899776 KD 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)N1CCOCC1 ZINC000095899777 KD 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)N1CCOCC1 ZINC000095899778 KD 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)N1CCOCC1 ZINC000095899779 KD 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)N1CCOCC1 ZINC000095899780 KD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@@H]3[C@H](CO)O2)CC1 ZINC000095899897 KD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@H]3[C@@H](CO)O2)CC1 ZINC000095899898 KD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@@H]3[C@H](CO)O2)CC1 ZINC000095899899 KD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@H]3[C@@H](CO)O2)CC1 ZINC000095899900 KD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@H]3[C@H](CO)O2)CC1 ZINC000095899901 KD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@@H]3[C@@H](CO)O2)CC1 ZINC000095899902 KD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@@H]3[C@@H](CO)O2)CC1 ZINC000095899903 KD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)c5ccc6c(c5)OCO6)ccc4O[C@@H]3[C@H](CO)O2)CC1 ZINC000095901627 KD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)c5ccc6c(c5)OCO6)ccc4O[C@H]3[C@@H](CO)O2)CC1 ZINC000095901628 KD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)c5ccc6c(c5)OCO6)ccc4O[C@@H]3[C@H](CO)O2)CC1 ZINC000095901629 KD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NC(=O)c5ccc6c(c5)OCO6)ccc4O[C@H]3[C@@H](CO)O2)CC1 ZINC000095901630 KD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NC(=O)c5ccc6c(c5)OCO6)ccc4O[C@H]3[C@H](CO)O2)CC1 ZINC000095901631 KD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)c5ccc6c(c5)OCO6)ccc4O[C@@H]3[C@@H](CO)O2)CC1 ZINC000095901632 KD Annotated Anodyne CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)c5ccc6c(c5)OCO6)ccc4O[C@H]3[C@H](CO)O2)CC1 ZINC000095901633 KD Annotated Anodyne CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NC(=O)c5ccc6c(c5)OCO6)ccc4O[C@@H]3[C@@H](CO)O2)CC1 ZINC000095901634 KD Annotated Anodyne C=C1[C@@H](O)C[C@H](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](O)[C@@H]2OC(=O)c1ccccc1 ZINC000095908908 KD Annotated Mild in-vitro biogenic CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@H](C)[C@](C)(C[C@@H](OC(C)=O)C3=CC(=O)OC3)[C@H]1[C@H](O)CC[C@]21CO1 ZINC000095909383 KD Annotated Anodyne in-vitro biogenic CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@H](C)[C@](C)(C[C@@H](O)C3=CC(=O)OC3)[C@H]1[C@H](OC(C)=O)CC[C@]21CO1 ZINC000095909384 KD Annotated Anodyne in-vitro biogenic C=C1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2OC(C)=O ZINC000095909716 KD Annotated Mild in-vitro biogenic CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)[C@@H](O)C[C@@]3(C(C)(C)OC(=O)c3ccccc3)[C@H](O)[C@@H]12 ZINC000095909749 KD Annotated Mild in-vitro biogenic CCN1C[C@@]2(COC)[C@H]3C[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)C[C@@]4(O)[C@H]1[C@H]2OC(=O)c1ccc(OC)cc1 ZINC000095910121 KD Annotated Anodyne 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]3O)c2o1 ZINC000095910193 KD Annotated Anodyne in-vitro biogenic CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[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 ZINC000095910224 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC[C@H]2O[C@@H](OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O ZINC000095910225 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1[C@H](OC[C@H]2O[C@@H](OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H](O)[C@H]1O ZINC000095910226 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@@]23CO[C@@H](OC(=O)C(C)C)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 ZINC000095910348 KD Annotated Anodyne in-vitro 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[C@@]4(O)[C@H]1[C@H]2OC(=O)c1ccc(OC)cc1 ZINC000095910350 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Oc2cc(-c3[o+]c4cc(O)cc(O)c4cc3O)cc(O)c2O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H]1O ZINC000095910387 KD Annotated Clean in-vitro biogenic C=C1CC[C@H]2[C@@](C)(CC[C@@H](OS(=O)(=O)O)[C@@]2(C)CO)[C@@H]1C[C@@H](SC[C@H](N)C(=O)O)C1=CCOC1=O ZINC000095910426 KD Annotated Mild in-vitro biogenic CC(=O)OC[C@H]1O[C@@H](c2c(O)ccc3c2O[C@@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095910478 KD Annotated Anodyne in-vitro biogenic COc1cc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O ZINC000095910541 KD Annotated Anodyne in-vitro biogenic COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)OC[C@H](O)CO)OC2=O)[C@]3(OC(C)=O)CC1 ZINC000095910690 KD Annotated Anodyne in-vitro biogenic COc1cc2c(=O)oc3c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)c(OC)cc4c(=O)oc(c1O)c2c34 ZINC000095910765 KD Annotated Bother in-vitro biogenic CC(=O)O[C@H]1C[C@@H]2C[C@@]3(C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O)[C@H]13)[C@H](OC(C)=O)[C@@]21CO1 ZINC000095911353 KD Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@@H]2C[C@@]3(C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O)[C@H]13)[C@H](OC(C)=O)[C@]21CO1 ZINC000095911354 KD Annotated Mild in-vitro biogenic COC[C@@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3O ZINC000095911642 KD Annotated Anodyne in-vitro biogenic COC[C@@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3O ZINC000095911643 KD Annotated Anodyne in-vitro biogenic C=C1C(=O)[C@]23C[C@@]1(O)C[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]1C(=O)[C@@H]3OC(C)=O ZINC000095911645 KD Annotated Mild in-vitro biogenic C=C1C(=O)[C@]23C[C@@]1(O)C[C@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3OC(C)=O ZINC000095911646 KD Annotated Mild in-vitro biogenic C=C1[C@H](O)[C@]23C[C@@]1(O)C[C@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3OC(C)=O ZINC000095911647 KD Annotated Mild in-vitro biogenic COc1cc(C(=O)O[C@@H]2[C@@H]3O[C@]3(COC(C)=O)[C@H]3[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)OC=C[C@@H]23)ccc1OC(C)=O ZINC000095911893 KD Annotated Anodyne CC(=O)O[C@@H]([C@H]1O[C@@]2(O)[C@H](O)[C@@]3(C)[C@@H]4CC[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]2[C@H](C)[C@H]1O)C(C)(C)O ZINC000095911951 KD Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@H]3[C@@](C)([C@H](O)C[C@H](OC(C)=O)[C@]34CO4)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000095912011 KD Annotated Anodyne in-vitro biogenic COc1cc(/C=C2/Oc3cc(O)c(C)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c3C2=O)cc(OC)c1OC ZINC000095912165 KD Annotated Mild in-vitro biogenic C/C(=C\CO)CO[C@@H]1O[C@H](COC(=O)Cc2ccc(O)c(O)c2)[C@@H](O)[C@H](OC(=O)Cc2ccc(O)cc2)[C@H]1OC(=O)Cc1ccc(O)c(O)c1 ZINC000095912278 KD Annotated Clean in-vitro biogenic CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C\c3ccc(O)cc3)c2o1 ZINC000095912377 KD Annotated Anodyne in-vitro biogenic COC(=O)C[C@@H]1OC(C)(C)[C@H]2CC(=O)[C@]3(C)[C@@H](CC[C@@]4(C)[C@H](C5=C[C@@H](O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@@]12C ZINC000095912504 KD Annotated Anodyne in-vitro biogenic C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@@]1(O)C[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]2(CO2)[C@@H]1[C@@H]3OC(C)=O ZINC000095912553 KD Annotated Reactive in-vitro biogenic CC(C)=C[C@@H]1O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@H]2[C@@](C)(O)[C@@H]1O ZINC000095912638 KD Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]3C(CO)=CC(=O)C3=C(C)C[C@H](O[C@H]3CC(C)=C4C(=O)C=C(CO)[C@@H]4[C@H]4OC(=O)[C@@H](C)[C@H]34)[C@@H]12 ZINC000095912706 KD Annotated Mild in-vitro biogenic COc1cc([C@H]2Oc3c(O)cc(CCCO)cc3[C@@H]2COC(=O)C2=C[C@@H](O)[C@H](O)[C@@H](O)C2)ccc1O ZINC000095913456 KD Annotated Anodyne in-vitro biogenic COc1cc(C)c2c(=O)cc(CC(C)=O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C\c1ccc(O)cc1 ZINC000095913575 KD Annotated Anodyne in-vitro biogenic COc1cc2c(=O)oc3c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)c(O)cc4c(=O)oc(c1O)c2c34 ZINC000095913626 KD Annotated Bother in-vitro biogenic CO[C@@H]1C[C@H](O[C@@H]2CC3=CC[C@H]4C(=O)O[C@H]5CO[C@]6(C)O[C@H](O)/C(=C/C[C@@H]4[C@@]3(C)C[C@@H]2O)[C@@H]56)O[C@H](C)[C@H]1O ZINC000095913842 KD Annotated Anodyne in-vitro biogenic C=C[C@](C)(CC/C=C(/C)CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000095913872 KD Annotated Mild in-vitro biogenic Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H](COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O ZINC000095914165 KD Annotated Anodyne in-vitro biogenic Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(C)(C)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12 ZINC000095914166 KD Annotated Anodyne in-vitro biogenic Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(C)(C)[C@@H](O)COc1c2occc2cc2ccc(=O)oc12 ZINC000095914167 KD Annotated Anodyne in-vitro biogenic CC(=O)OC[C@]12O[C@H]1[C@@H](OC(C)=O)[C@@H]1C=CO[C@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccccc4)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]12 ZINC000095914238 KD Annotated Anodyne CC(C)CCC[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C ZINC000095914255 KD Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)C(=O)[C@@]4(CC[C@@H]5C4=CC(=O)OC4)CC[C@]3(O)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095914263 KD 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@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000095914358 KD Annotated Mild in-vitro biogenic O=C(/C=C/c1ccccc1)OC[C@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@@H](c3ccccc3)CC4=O)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H]1O ZINC000095914416 KD Annotated Anodyne in-vitro biogenic C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@@]2(CO2)[C@@H]1[C@@H]3OC(C)=O ZINC000095914514 KD Annotated Reactive in-vitro biogenic C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(CO2)[C@@H]1[C@@H]3OC(C)=O ZINC000095914515 KD Annotated Reactive in-vitro biogenic OC[C@@H]1O[C@H](O[C@@H]2Cc3ccc(O)c([C@@H]4c5c(O)cc(O)cc5O[C@H](c5ccc(O)c(O)c5)[C@H]4O)c3O[C@H]2c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095914546 KD Annotated Clean in-vitro biogenic COc1ccc2cc1Oc1ccc(cc1)C[C@H]1C(=O)N(C)[C@@H](C2)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1C ZINC000095914893 KD Annotated Anodyne in-vitro biogenic COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(OC)c(c4)Oc4ccc(cc4)[C@H]3O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1 ZINC000095914895 KD Annotated Anodyne in-vitro biogenic COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095914897 KD Annotated Anodyne in-vitro biogenic COc1ccc(C[C@H]2[C@@H](C)NC(=O)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@H](C)O)C(=O)N2C)N(C)C3=O)cc1 ZINC000095914898 KD Annotated Anodyne in-vitro biogenic COc1ccc(C[C@H]2C(=O)N[C@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N4C(=O)CC[C@H]4C(=O)N2C)N(C)C3=O)cc1 ZINC000095914899 KD Annotated Anodyne in-vitro biogenic COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N2C)N(C)C3=O)cc1 ZINC000095914900 KD Annotated Anodyne in-vitro biogenic COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N2C)N(C)C3=O)cc1 ZINC000095914901 KD Annotated Anodyne in-vitro biogenic CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H](C)[C@](C)(CC/C(=C/CO)CO)[C@H]3CCC=C(C)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095915003 KD Annotated Anodyne in-vitro biogenic CC(C)[C@H](O)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)CCNC1=O ZINC000095915034 KD Annotated Anodyne in-vitro biogenic CCN1C[C@]2(C)C=C[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@H]1[C@H]1C[C@@H](OC)[C@H]5C[C@]3(O)[C@@H]1[C@H]5OC)[C@@H](OC(C)=O)[C@H]24 ZINC000095918685 KD Annotated Anodyne in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O[C@H]3OC[C@H](O)[C@@H](O)[C@H]3O)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C2=O ZINC000095918691 KD Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C2=O ZINC000095918692 KD Annotated Clean in-vitro biogenic CC(=O)OC[C@H]1[C@H]2[C@@H](O)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@]2(OC(C)=O)CC[C@H]1OC(C)=O ZINC000095918892 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1[C@H](O)C2=C(C)[C@@H](O)C[C@@]2(C(C)(C)O)[C@H]2OC[C@]3(OC(=O)c4ccccc4)[C@H](OC(C)=O)CC[C@]1(OC(C)=O)[C@@H]23 ZINC000095918893 KD Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@H](CO)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000095918902 KD Annotated Anodyne in-vitro biogenic C=C(C)[C@@]12C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(O)CO[C@H]2[C@H]31 ZINC000095918912 KD Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@H](CO)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000095918923 KD Annotated Anodyne in-vitro biogenic 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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3C[C@H](O)[C@]12C)CO ZINC000095919141 KD Annotated Anodyne O=C1/C=C/c2ccc(O)c(O)c2-c2cc(cc(O)c2O)[C@@H]2c3cc(O)c(O)cc3C=C(C(=O)O[C@H]3C=C(C(=O)O)O[C@@H]([C@@H](O)CO)[C@H]3O1)[C@H]2C(=O)O ZINC000095919219 KD Annotated Clean in-vitro biogenic COC(=O)C[C@@H]1OC(C)(C)[C@H]2CC(=O)[C@]3(C)[C@@H](CC[C@@]4(C)[C@@H](C5=CC(=O)O[C@H]5O)OC(=O)[C@H]5O[C@]543)[C@@]12C ZINC000095919342 KD Annotated Anodyne in-vitro biogenic CC(=O)[C@](O)(C(C)C)[C@H]1O[C@H](O)[C@@H]2[C@H]1O[C@H]1C=C3C4=C(CC[C@]3(C)[C@@H]21)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]1CC4 ZINC000095919348 KD Annotated Anodyne C=C(CCO)C(=O)OC[C@H]1O[C@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](CO)[C@H](c2cc(OC)c(OC)c(OC)c2)O3)[C@H](O)[C@H](O)[C@H]1O ZINC000095919414 KD Annotated Mild in-vitro biogenic C=C(CCO)C(=O)OC[C@H]1O[C@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](COC(C)=O)[C@H](c2cc(OC)c(OC)c(OC)c2)O3)[C@H](O)[C@H](O)[C@H]1O ZINC000095919415 KD Annotated Mild in-vitro biogenic C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(O)[C@@H](C[C@]34OC(=O)[C@]5(O)CC[C@@]3(C)[C@@H]5CC[C@@H]24)[C@@H]2CN3C[C@@H](C)CC[C@@H]3[C@@](C)(O)[C@H]21 ZINC000095919491 KD Annotated Anodyne in-vitro biogenic COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N(C)C)[C@H](O)[C@@H](C)O1 ZINC000095926482 KD Annotated Anodyne C=C1[C@H](O)[C@@]23CC[C@H]4C(C(=O)O)(C(=O)O)C[C@H](O[C@H]5O[C@@H](COO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@]4(C)[C@H]2CC[C@@H]1C3 ZINC000096006053 KD Annotated Reactive in-vivo O=C(O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O)c(CC(=O)O)c2CCC(=O)O)c1CC(=O)O ZINC000096014964 KD Annotated Anodyne in-man endogenous COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)[C@H]1C(=O)N(C)C(=O)[C@H]13 ZINC000096017940 KD Annotated Anodyne CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]13 ZINC000096017941 KD Annotated Anodyne CCCCN1CCS(=O)(=O)N(Cc2cn(Cc3ccccc3Br)nn2)[C@H](C(=O)OC)C1 ZINC000096019081 KD Annotated Anodyne COC(=O)[C@@H]1CN(Cc2cn(Cc3ccc(F)cc3)nn2)CCS(=O)(=O)N1Cc1ccc(C)cc1 ZINC000096019466 KD Annotated Anodyne COC(=O)[C@H]1CN(Cc2cn(Cc3ccc(F)cc3)nn2)CCS(=O)(=O)N1Cc1ccc(C)cc1 ZINC000096019468 KD Annotated Anodyne COC(=O)[C@@H]1CN(Cc2cn(Cc3ccc(OC)cc3)nn2)CCS(=O)(=O)N1Cc1ccc(C)cc1 ZINC000096019469 KD Annotated Anodyne COC(=O)[C@H]1CN(Cc2cn(Cc3ccc(OC)cc3)nn2)CCS(=O)(=O)N1Cc1ccc(C)cc1 ZINC000096019472 KD Annotated Anodyne COC(=O)[C@@H]1CN(Cc2cn(Cc3ccc(F)cc3)nn2)CCS(=O)(=O)N1Cc1ccc(F)cc1 ZINC000096019608 KD Annotated Anodyne COC(=O)[C@H]1CN(Cc2cn(Cc3ccc(F)cc3)nn2)CCS(=O)(=O)N1Cc1ccc(F)cc1 ZINC000096019610 KD Annotated Anodyne COC(=O)[C@@H]1CN(Cc2cn(Cc3ccc(C)cc3)nn2)CCS(=O)(=O)N1Cc1ccc(F)cc1 ZINC000096019620 KD Annotated Anodyne COC(=O)[C@@H]1CN(Cc2cn(Cc3ccc(C)cc3)nn2)CCS(=O)(=O)N1Cc1ccc(OC)cc1 ZINC000096019690 KD Annotated Anodyne COC(=O)[C@@H]1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(F)cc2)nn1 ZINC000096019700 KD Annotated Anodyne COC(=O)[C@H]1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(F)cc2)nn1 ZINC000096019701 KD Annotated Anodyne COC(=O)[C@@H]1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(C)cc2)nn1 ZINC000096019719 KD Annotated Anodyne COC(=O)[C@H]1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(C)cc2)nn1 ZINC000096019721 KD Annotated Anodyne COC(=O)[C@@H]1CN(Cc2ccc(C)cc2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(F)cc2)nn1 ZINC000096019759 KD Annotated Anodyne COC(=O)[C@@H]1CN(Cc2ccc(OC)cc2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(C)cc2)nn1 ZINC000096019815 KD Annotated Anodyne COC(=O)[C@H]1CN(Cc2ccc(OC)cc2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(C)cc2)nn1 ZINC000096019816 KD Annotated Anodyne COC(=O)[C@@H]1CN(Cc2ccc(C)cc2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(OC)cc2)nn1 ZINC000096019832 KD Annotated Anodyne Cc1cc(C)cc(C(=O)OCCN2CCN([C@@H]3CN(Cc4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)S(=O)(=O)C3)CC2)c1 ZINC000096020407 KD Annotated Anodyne Cc1cc(C)cc(C(=O)OCCN2CCN([C@H]3CN(Cc4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)S(=O)(=O)C3)CC2)c1 ZINC000096020408 KD Annotated Anodyne O=C(OCCN1CCN([C@@H]2CN(Cc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)S(=O)(=O)C2)CC1)c1cc2ccccc2o1 ZINC000096020409 KD Annotated Anodyne O=C(OCCN1CCN([C@H]2CN(Cc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)S(=O)(=O)C2)CC1)c1cc2ccccc2o1 ZINC000096020410 KD Annotated Anodyne COc1ccc(C(=O)OCCN2CCN([C@@H]3CN(Cc4cn(Cc5cccc(F)c5)nn4)S(=O)(=O)C3)CC2)cc1OC ZINC000096020411 KD Annotated Anodyne COc1ccc(C(=O)OCCN2CCN([C@H]3CN(Cc4cn(Cc5cccc(F)c5)nn4)S(=O)(=O)C3)CC2)cc1OC ZINC000096020412 KD Annotated Anodyne COc1ccc(C(=O)OCCN2CCN([C@H]3CN(Cc4cn(Cc5cccc(C)c5)nn4)S(=O)(=O)C3)CC2)cc1OC ZINC000096020415 KD Annotated Anodyne COc1ccc(C(=O)OCCN2CCN([C@@H]3CN(Cc4cn(Cc5cccc(C)c5)nn4)S(=O)(=O)C3)CC2)cc1OC ZINC000096020416 KD Annotated Anodyne COc1ccc(C(=O)OCCCN(C)[C@@H]2CN(Cc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)S(=O)(=O)C2)cc1OC ZINC000096020435 KD Annotated Anodyne COc1ccc(C(=O)OCCCN(C)[C@H]2CN(Cc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)S(=O)(=O)C2)cc1OC ZINC000096020436 KD Annotated Anodyne COc1ccc(C(=O)OCCN(C)[C@@H]2CN(Cc3cn(Cc4cccc(F)c4)nn3)S(=O)(=O)C2)cc1OC ZINC000096020471 KD Annotated Anodyne COc1ccc(C(=O)OCCN(C)[C@H]2CN(Cc3cn(Cc4cccc(F)c4)nn3)S(=O)(=O)C2)cc1OC ZINC000096020472 KD Annotated Anodyne COc1ccc(C(=O)OCCN(C)[C@H]2CN(Cc3cn(Cc4cccc(C)c4)nn3)S(=O)(=O)C2)cc1OC ZINC000096020477 KD Annotated Anodyne COc1ccc(C(=O)OCCN(C)[C@@H]2CN(Cc3cn(Cc4cccc(C)c4)nn3)S(=O)(=O)C2)cc1OC ZINC000096020478 KD Annotated Anodyne CN1CCC(N2CCN([C@@H]3CN(Cc4cn(Cc5cccc(C(F)(F)F)c5)nn4)S(=O)(=O)C3)CC2)CC1 ZINC000096020914 KD Annotated Anodyne CN1CCC(N2CCN([C@H]3CN(Cc4cn(Cc5cccc(C(F)(F)F)c5)nn4)S(=O)(=O)C3)CC2)CC1 ZINC000096020915 KD Annotated Anodyne CN(C)CCN1CCN([C@@H]2CN(Cc3cn(Cc4cccc(C(F)(F)F)c4)nn3)S(=O)(=O)C2)CC1 ZINC000096020924 KD Annotated Anodyne CN(C)CCN1CCN([C@H]2CN(Cc3cn(Cc4cccc(C(F)(F)F)c4)nn3)S(=O)(=O)C2)CC1 ZINC000096020925 KD Annotated Anodyne COc1ccc(Cn2cc(CN(C)[C@@H]3CN(Cc4cn(Cc5ccc(OC)cc5)nn4)S(=O)(=O)C3)nn2)cc1 ZINC000096020960 KD Annotated Anodyne COc1ccc(Cn2cc(CN(C)[C@H]3CN(Cc4cn(Cc5ccc(OC)cc5)nn4)S(=O)(=O)C3)nn2)cc1 ZINC000096020961 KD Annotated Anodyne CN(C)CCN1CCN([C@@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)CC1 ZINC000096021106 KD Annotated Anodyne CN(C)CCN1CCN([C@H]2CN(Cc3cn(Cc4ccccc4C(F)(F)F)nn3)S(=O)(=O)C2)CC1 ZINC000096021107 KD Annotated Anodyne C[C@@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1 ZINC000096021364 KD Annotated Anodyne C[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1 ZINC000096021365 KD Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(OC)nc4)cc3)[C@H](C)C2=O)nn1 ZINC000096021368 KD Annotated Anodyne COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(OC)nc4)cc3)[C@@H](C)C2=O)nn1 ZINC000096021369 KD Annotated Anodyne COc1cc(/C=C/C(=O)NCCCCNC(=N)N)cc2c1O[C@H](c1ccc(O)cc1)[C@H]2C(=O)NCCCCNC(=N)N ZINC000096061850 KD Annotated Anodyne in-vitro C[C@@H]1O[C@@H](O[C@]23C(=O)C[C@](C)(O)C[C@@]2(O)C=CC2=C3C(=O)c3ccc([C@H]4C[C@@H](O[C@H]5CC[C@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)c(O)c3C2=O)CC[C@@H]1O ZINC000096061890 KD Annotated Mild in-vitro CO[C@@H](C[C@@H]1C(C)=CC[C@@H]2[C@]3(C)C[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)c5cccc(O)c5)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@@H](O)C(C)(C)[C@H]3CC[C@@]12C)[C@H](N)C(=O)O ZINC000096085345 KD Annotated Anodyne in-vitro CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccc(=O)n(C)c1)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O ZINC000096085423 KD Annotated Anodyne in-vitro CCCCC/C=C/C=C/[C@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](Oc2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@@H]([C@H](O)COC(=O)/C=C/C=C\CC[C@H](O)CC)[C@H](O)[C@H]1O ZINC000096085441 KD Annotated Anodyne in-vitro CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](Oc2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@@H]([C@H](O)COC(=O)/C=C/C=C\CC[C@H](O)CC)[C@H](O)[C@H]1O ZINC000096085442 KD Annotated Anodyne in-vitro CCCCC/C=C/C=C/[C@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](Oc2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@@H]([C@H](O)COC(=O)/C=C/C=C\CC[C@@H](O)CC)[C@H](O)[C@H]1O ZINC000096085443 KD Annotated Anodyne in-vitro CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](Oc2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@@H]([C@H](O)COC(=O)/C=C/C=C\CC[C@@H](O)CC)[C@H](O)[C@H]1O ZINC000096085444 KD Annotated Anodyne in-vitro O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc([C@@H]3CC(=O)c4cc(O)cc(O)c4O3)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000096085628 KD Annotated Anodyne in-vitro CC(=O)N[C@H](CSC[C@H]1OC(=O)[C@@]2(C1=O)C(=O)[C@]1(C)[C@H]3C[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@@H]3C=C[C@H]1C[C@H]2/C=C/C=C/C=C/C(=O)O)C(=O)O ZINC000096085632 KD Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@]2(COC(C)=O)O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccccc2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O ZINC000096085645 KD Annotated Anodyne in-vitro CC(=O)O[C@H]1[C@H]2OC(=O)CC[C@](O)([C@@H]1OC(=O)C(C)C)[C@H](OC(C)=O)[C@H]1[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]1(OC(C)=O)C(=O)[C@H](C)[C@H]1O[C@@H]1C2(C)C ZINC000096085952 KD Annotated Anodyne C=C1/C=C\[C@H](OC(=O)CO)[C@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@]1(CO1)[C@H](OC(=O)CC(C)C)[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000096085955 KD Annotated Anodyne C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@]5([C@H]2C1=O)[C@@](O)(CC[C@H]1[C@H]4CC=C2CC=CC(=O)[C@@]21C)C(=O)O[C@@]35C ZINC000096086096 KD Annotated Mild in-vitro COC(=O)CCC(=O)OCC1=C2C[C@H]3[C@](O)(COC(=O)/C=C(\C)CO)[C@H]4C[C@H]4[C@]3(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@]23OC1=O ZINC000096086258 KD Annotated Anodyne CO[C@]12OC(=O)C(C)=C1C1=C3[C@](O)(C[C@H]4[C@@]5(C)[C@@H]6C[C@@H]6[C@@]6(O)COC(=O)/C(C)=C/COC(=O)CCC(=O)OCC7=C(C[C@@H]65)[C@@]14OC7=O)[C@H]1C[C@H]1[C@]3(C)[C@H]2O ZINC000096086263 KD Annotated Anodyne NC(=O)CC[C@H](NC(=O)[C@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O ZINC000096086642 KD Annotated Bother in-vitro CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)O)C(=O)c1cccc(OC)c1C3=O ZINC000096095512 KD Annotated Clean in-vitro CC(C)[C@@H]1NC(=O)[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)NCc2ccc(cc2)OCCOCCOCCNC1=O ZINC000096126858 KD Annotated Anodyne CC(C)[C@H]1NC(=O)[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)NCc2ccc(cc2)OCCOCCOCCNC1=O ZINC000096126860 KD Annotated Anodyne CC(C)[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)NCc2ccc(cc2)OCCOCCOCCNC1=O ZINC000096126862 KD Annotated Anodyne CNC(=O)c1cccc(C)c1Nc1nc(N2CCN(c3ccccc3Cl)CC2)nc(N2CSC[C@H]2C(=O)NCC(=O)NO)n1 ZINC000096142388 KD Annotated Bother CC(=O)N[C@H](CC1=CC=C(OP(=O)(O)O)CC1)C(=O)N[C@@H](C)c1ccc(OCCN2CCOCC2)c(C(N)=O)c1 ZINC000096142634 KD Annotated Anodyne CC(=O)N[C@H](CC1=CC=C(OP(=O)(O)O)CC1)C(=O)N[C@H](C)c1ccc(OCCN2CCOCC2)c(C(N)=O)c1 ZINC000096142635 KD Annotated Anodyne CC(=O)N[C@@H](CC1=CC=C(OP(=O)(O)O)CC1)C(=O)N[C@@H](C)c1ccc(OCCN2CCOCC2)c(C(N)=O)c1 ZINC000096142636 KD Annotated Anodyne CC(=O)N[C@@H](CC1=CC=C(OP(=O)(O)O)CC1)C(=O)N[C@H](C)c1ccc(OCCN2CCOCC2)c(C(N)=O)c1 ZINC000096142637 KD Annotated Anodyne N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@H]1O ZINC000096167442 KD Annotated Mild N[C@@H](CC(=O)N1CCc2c(nc(-c3ccncc3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@H]1O ZINC000096167449 KD Annotated Anodyne N[C@@H](CC(=O)N1CCc2c(nc(-c3ccco3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@H]1O ZINC000096167450 KD Annotated Anodyne C[C@H](Oc1ccc(N2CC[C@]3(CCN(S(=O)(=O)c4ccnn4C)C[C@@H]3O)C2=O)cc1)C(F)(F)F ZINC000096167540 KD Annotated Anodyne C[C@@H](Oc1ccc(N2CC[C@]3(CCN(S(=O)(=O)c4ccnn4C)C[C@@H]3O)C2=O)cc1)C(F)(F)F ZINC000096167541 KD Annotated Anodyne C[C@H](Oc1ccc(N2CC[C@@]3(CCN(S(=O)(=O)c4ccnn4C)C[C@@H]3O)C2=O)cc1)C(F)(F)F ZINC000096167542 KD Annotated Anodyne C[C@@H](Oc1ccc(N2CC[C@@]3(CCN(S(=O)(=O)c4ccnn4C)C[C@@H]3O)C2=O)cc1)C(F)(F)F ZINC000096167543 KD Annotated Anodyne CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000096171513 KD Annotated Anodyne COc1nc(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1 ZINC000096172442 KD Annotated Anodyne COc1nc(NC2=NCC3=C2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1 ZINC000096172443 KD Annotated Anodyne COc1nc(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1 ZINC000096172444 KD Annotated Anodyne COc1nc(NC2=NCC3=C2CN(C(=O)N[C@H]2C[C@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1 ZINC000096172445 KD Annotated Anodyne CN(C)c1nc(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1 ZINC000096172446 KD Annotated Anodyne CN(C)c1nc(NC2=NCC3=C2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1 ZINC000096172447 KD Annotated Anodyne COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCSCC4)nc3)CC(=O)NC1=O)C2 ZINC000096173545 KD Annotated Mild CN1CCN(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176148 KD Annotated Mild O=C(NCC#Cc1ccc2ncnc(N3CCNCC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176266 KD Annotated Mild NC(=O)CNc1ncnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12 ZINC000096176292 KD Annotated Mild O=C(NCC#Cc1ccc2ncnc(NC[C@H](O)CO)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176294 KD Annotated Mild CN1CC(NC(=O)c2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)C1 ZINC000096176335 KD Annotated Mild O=C(NCC#Cc1ccc2ncc(C(=O)N3CCNCC3)cc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176337 KD Annotated Mild COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1 ZINC000096284025 KD Annotated Anodyne COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1 ZINC000096284035 KD Annotated Anodyne COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 ZINC000096284045 KD Annotated Anodyne COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 ZINC000096284046 KD Annotated Anodyne C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)CN(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C ZINC000096300928 KD Annotated Mild O=C(CCN1CCC(O)CC1)NC1=C[C@H]2C(=O)c3ccc(NC(=O)CCN4CCC(O)CC4)cc3N=C2C=C1 ZINC000096315959 KD 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[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 ZINC000096316288 KD Annotated Anodyne Nc1cc(NC2=NC[C@H](O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Br)cc(Cl)c2O)c1 ZINC000096318553 KD Annotated Clean COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1O ZINC000096887215 KD Annotated Anodyne CCOC(=O)[C@H](CCSC)N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000096888319 KD Annotated Clean CCOC(=O)[C@H](CCSC)N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000096888320 KD 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(OC)cc1 ZINC000096888333 KD 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(OC)cc1 ZINC000096888334 KD Annotated Clean C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(O)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O ZINC000096888337 KD Annotated Anodyne COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccc(C(F)(F)F)cc1 ZINC000096888343 KD Annotated Anodyne COc1ccc(C[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]3Cc4ccc(OC)c(c4)Oc4ccc(cc4)C[C@@H](C(=O)N3C)N(C)C(=O)[C@H](C)NC2=O)cc1 ZINC000096900331 KD 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(C)C)N3[C@@H](C#N)[C@H](C2)N1C ZINC000096900427 KD Annotated Mild CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2cc(O)c3c(c2)C(=O)c2cc(C)cc(O)c2C3=O)[C@H](O)[C@@H]1OC(C)=O ZINC000096900511 KD Annotated Clean CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@@H](Oc3cc(O)c4c(c3)C(=O)c3cc(C)cc(O)c3C4=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@@H](C)[C@H](O)[C@H]1OC(C)=O ZINC000096900514 KD 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)Oc1ccccc1)C(=O)Oc1ccccc1 ZINC000096900580 KD 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)Oc1ccccc1)C(=O)Oc1ccccc1 ZINC000096900581 KD Annotated Clean COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(=O)C4CC=CC4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000096900768 KD Annotated Mild C[C@@H]1C(=O)O[C@@H]2[C@H]3[C@@H](C)C(=O)[C@@]4(C)CC[C@]56C[C@]78OC(=O)C[C@@]7(O)OC(C)(C)[C@@H]8C[C@H](O)[C@H]5C(=O)[C@@](O[C@H]12)(O6)[C@@]34C ZINC000096901093 KD Annotated Anodyne CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2cc(O)c3c(c2)C(=O)c2cc(C)cc(O)c2C3=O)[C@H](OC(C)=O)[C@@H]1O ZINC000096901098 KD Annotated Clean COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C[C@@H](C)C(F)(F)F)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@H]2O ZINC000096901876 KD Annotated Mild COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C[C@H](C)C(F)(F)F)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000096901877 KD Annotated Mild COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C[C@H](C)C(F)(F)F)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@H]2O ZINC000096901878 KD 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](COC(=O)C(C)C)N3[C@@H](C#N)[C@H](C2)N1C ZINC000096901881 KD Annotated Mild CC(=O)O[C@@H]1c2cc(C)cc(O)c2C(=O)c2c(O)cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc21 ZINC000096901892 KD Annotated Anodyne CC(=O)O[C@H]1c2cc(C)cc(O)c2C(=O)c2c(O)cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc21 ZINC000096901893 KD Annotated Anodyne CC1CCN(C(=O)CCCC[C@@H](C)O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)C[C@H]3O)C[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)C[C@H]2O)CC1 ZINC000096901915 KD Annotated Anodyne CCCC(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](C#N)N31)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O ZINC000096901930 KD Annotated Mild COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CS)C(=O)N2C)N(C)C3=O)cc1 ZINC000096902046 KD Annotated Mild [N-]=[N+]=N[C@]1(CO[P@](=O)(NCC(=O)OCc2ccccc2)Oc2ccccc2)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O ZINC000096902175 KD Annotated Clean CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C3/C(=O)Nc4ncc(C#CCCO)cc43)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000096902184 KD Annotated Mild COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(c(O)c4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000096902191 KD Annotated Anodyne COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(c(O)c4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1O ZINC000096902250 KD 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)c4ccncc4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000096902412 KD Annotated Mild COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCCCO)C(=O)N2C)N(C)C3=O)cc1 ZINC000096902441 KD Annotated Anodyne CC(=O)OC[C@@]1(O)[C@@H](OC(C)=O)C[C@]2(O)C(COC(=O)[C@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]21 ZINC000096903007 KD Annotated Anodyne CC(=O)OC[C@@]1(O)[C@@H](OC(C)=O)C[C@]2(O)C(COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]21 ZINC000096903008 KD Annotated Anodyne CC(=O)N[C@H](CSC[C@@H]1OC(=O)[C@@]2(C1=O)C(=O)[C@]1(C)[C@H]3C[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@@H]3C=C[C@H]1C[C@H]2/C=C/C=C/C=C/C(=O)O)C(=O)O ZINC000096903011 KD Annotated Anodyne CC[C@@H](C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](C#N)N31)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O ZINC000096903014 KD Annotated Mild CC[C@H](C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](C#N)N31)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O ZINC000096903015 KD Annotated Mild CCOC(=O)CC[C@H](N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCC ZINC000096903043 KD Annotated Clean CCOC(=O)CC[C@H](N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCC ZINC000096903044 KD Annotated Clean COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2C)N(C)C3=O)cc1 ZINC000096903051 KD 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)C4CCCC4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000096903061 KD Annotated Mild COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCO)C(=O)N2C)N(C)C3=O)cc1 ZINC000096903076 KD Annotated Anodyne CC(=O)O[C@@H]1C[C@H]2[C@@H](C=C[C@H]3C[C@@H](/C=C/C=C/C=C/C(=O)O)[C@@]4(C(=O)O[C@@H](CO)C4=O)C(=O)[C@]23C)[C@H](O)[C@H]1C ZINC000096903111 KD 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)c4ccccn4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000096903115 KD Annotated Mild CC(C)OC(=O)C(C)(C)N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000096903123 KD Annotated Clean C[C@H]1O[C@@H](Oc2ccc([C@H]3CCCN(C(=O)/C=C/c4ccccc4)CCCNC(=O)CCN3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000096903130 KD Annotated Anodyne CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc(C)cc1 ZINC000096903144 KD Annotated Clean CCOC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccc(C)cc1 ZINC000096903145 KD Annotated Clean COC(=O)CC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(OC)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C1=O ZINC000096903151 KD Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)C[C@H]3O)[C@H](O[C@H](C)CCCCC(=O)NCc3ccco3)O[C@H]2C)[C@H](O)C[C@H]1O ZINC000096903210 KD Annotated Anodyne COC(=O)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(OC)c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C1=O ZINC000096903390 KD Annotated Anodyne C/C=C(\C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](C#N)N31)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O ZINC000096903391 KD Annotated Mild CCOC(=O)[C@H](CC(C)C)N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000096903556 KD Annotated Clean COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(=O)CCCl)N3[C@@H](C#N)[C@H](C2)N1C ZINC000096903633 KD Annotated Reactive C[C@H]1O[C@@H](Oc2ccc([C@H]3CCCN(C(=O)/C=C\c4ccccc4)CCCNC(=O)CCN3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000096903643 KD Annotated Anodyne CCOC(=O)C1(N[P@@](=O)(OC[C@@]2(N=[N+]=[N-])O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)Oc2ccccc2)CCCC1 ZINC000096903651 KD Annotated Clean CCOC(=O)C1(N[P@](=O)(OC[C@@]2(N=[N+]=[N-])O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)Oc2ccccc2)CCCC1 ZINC000096903652 KD Annotated Clean COc1ccc2cc1Oc1ccc(cc1)C[C@H]1C(=O)N(C)[C@@H](C2)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N1C ZINC000096903712 KD 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)C4=CCCC4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000096903714 KD Annotated Mild COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCCO)C(=O)N2C)N(C)C3=O)cc1 ZINC000096903717 KD Annotated Anodyne CCOC(=O)[C@@H]1CCCN1[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000096903738 KD Annotated Clean CCOC(=O)[C@@H]1CCCN1[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000096903739 KD Annotated Clean COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CC=O)C(=O)N2C)N(C)C3=O)cc1 ZINC000096903748 KD Annotated Mild CC(=O)OC[C@@]1(O)[C@@H](O)C[C@]2(O)C(COC(=O)[C@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]21 ZINC000096903787 KD Annotated Anodyne CC(=O)OC[C@@]1(O)[C@@H](O)C[C@]2(O)C(COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]21 ZINC000096903788 KD Annotated Anodyne C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3cccc(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O ZINC000096903793 KD Annotated Anodyne CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12 ZINC000096903871 KD Annotated Anodyne CCOC(=O)[C@@H](N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1)[C@@H](C)CC ZINC000096903951 KD Annotated Clean CCOC(=O)[C@@H](N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1)[C@@H](C)CC ZINC000096903952 KD Annotated Clean COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(=O)c4cccnc4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000096903956 KD 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](COC(=O)c4ccc([N+](=O)[O-])cc4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000096903957 KD Annotated Mild C=C1C[C@@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3[C@@H](OC)C(C)(C)[C@@H](C[C@@H](COC)OC)O[C@@H]23)O[C@H](C)[C@@H]1C ZINC000096904604 KD Annotated Mild COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@@H]1C(C)=C(OC(=O)/C=C(/c3ccccc3)C(F)(F)F)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@H]2O ZINC000096904672 KD Annotated Mild COC(=O)[C@@]12OC[C@]34[C@@H]([C@@H](O)[C@H]1O)[C@@]1(C)CC(=O)C(OC(=O)/C=C(/c5ccccc5)C(F)(F)F)=C(C)[C@H]1C[C@H]3OC(=O)[C@H](O)[C@@H]24 ZINC000096904673 KD Annotated Mild COC(=O)[C@@]12OC[C@]34[C@@H]([C@@H](O)[C@H]1O)[C@@]1(C)CC(=O)C(OC(=O)/C=C(/c5ccccc5)C(F)(F)F)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](O)[C@@H]24 ZINC000096904674 KD Annotated Mild CC[C@H]1OC(=O)CC(=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]2C[C@@H](O)[C@](C)(C2)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 ZINC000096904713 KD Annotated Mild CC[C@H]1OC(=O)CC(=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]2C[C@H](O)[C@@](C)(C2)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 ZINC000096904714 KD Annotated Mild C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 ZINC000096905617 KD Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](O)[C@](O)(CO)[C@@H](O)[C@]4(O)C(=O)[C@@H](C)C=C4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1 ZINC000096906181 KD Annotated Mild COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C[C@@H](C)C(F)(F)F)C(=O)O[C@@H]3C[C@@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@H]2O ZINC000096906429 KD Annotated Mild CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)[C@@H](NC(=O)[C@H](N)C(C)C)C(C)C)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C ZINC000096908003 KD Annotated Anodyne CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOP(=O)(O)O)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C ZINC000096908004 KD Annotated Anodyne CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)CCN)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C ZINC000096908006 KD Annotated Anodyne CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)[C@@H]3CCCCN3)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C ZINC000096908007 KD Annotated Anodyne CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)[C@H]3CCCCN3)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C ZINC000096908008 KD Annotated Anodyne CN(C)CC(=O)O/N=C(\N)c1ccc(-c2cccc(-c3ccc(/C(N)=N\OC(=O)CN(C)C)cn3)c2)nc1 ZINC000096908134 KD Annotated Mild CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)[C@@H](N)C(C)C)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C ZINC000096908598 KD Annotated Anodyne CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)[C@H](NC(=O)[C@@H](N)C(C)C)C(C)C)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C ZINC000096908599 KD Annotated Anodyne Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)c5ccco5)CC4)c(F)c3)C(=O)O2)nn1 ZINC000096910344 KD Annotated Anodyne O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1ccc([N+](=O)[O-])o1 ZINC000096910345 KD Annotated Bother Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)c5ccc([N+](=O)[O-])o5)CC4)c(F)c3)C(=O)O2)nn1 ZINC000096910346 KD Annotated Bother O=C(CNS(=O)(=O)c1cccs1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000096910347 KD Annotated Anodyne Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNS(=O)(=O)c5cccs5)CC4)c(F)c3)C(=O)O2)nn1 ZINC000096910348 KD Annotated Anodyne CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 ZINC000096913230 KD Annotated Anodyne Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)C(F)(F)F)CC4)c(F)c3)C(=O)O2)nn1 ZINC000096913432 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3[C@H]4OC(=O)[C@@](C)(O)[C@@]5(C)C(=O)C[C@@H](C)[C@@H]([C@@H]45)[C@@]13C)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@@]12C ZINC000096914867 KD Annotated Anodyne CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3[C@@H](O)[C@@H]4[C@H]([C@H](C)C=C5OC(=O)[C@@](C)(O)[C@@]54C)[C@@]13C)[C@@H](O)C(=O)[C@@]1(O)C[C@@H]3O[C@@H]3[C@H](OC(=O)CC(C)C)[C@]21C ZINC000096914869 KD Annotated Anodyne CC(=O)N[C@H]1[C@H](Sc2nc(-c3cc4ccccc4[nH]3)n[nH]2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000096917144 KD Annotated Anodyne O=C1c2ccccc2C(=O)N1CCCn1cc(COCc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)nn1 ZINC000096917366 KD Annotated Anodyne CC(C)OC(=O)O[C@H](C)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 ZINC000096921558 KD Annotated Anodyne CC(C)OC(=O)O[C@@H](C)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 ZINC000096921559 KD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)O[C@H]3CCc4ccccc43)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 ZINC000096921560 KD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)O[C@@H]3CCc4ccccc43)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 ZINC000096921561 KD Annotated Anodyne N#Cc1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@@H]4CCc5nc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1Cl ZINC000096921715 KD Annotated Mild N#Cc1c(F)ccc([C@@H]2CN3CCN(C(=O)[C@H]4CCc5nc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1Cl ZINC000096921716 KD Annotated Mild C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)OC3Cc4ccccc4C3)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 ZINC000096922012 KD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)O[C@@H]3CCc4ccccc4C3)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 ZINC000096922013 KD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)O[C@H]3CCc4ccccc4C3)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 ZINC000096922014 KD Annotated Anodyne CC(C)(C)OC(=O)NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000096922133 KD Annotated Anodyne Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)OC(C)(C)C)CC4)c(F)c3)C(=O)O2)nn1 ZINC000096922134 KD Annotated Anodyne Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)C(Cl)Cl)CC4)c(F)c3)C(=O)O2)nn1 ZINC000096922137 KD Annotated Reactive O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1ccccc1 ZINC000096922144 KD Annotated Anodyne Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)c5ccccc5)CC4)c(F)c3)C(=O)O2)nn1 ZINC000096922145 KD Annotated Anodyne O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000096922146 KD Annotated Bother Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC4)c(F)c3)C(=O)O2)nn1 ZINC000096922147 KD Annotated Bother Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)c5cccnc5)CC4)c(F)c3)C(=O)O2)nn1 ZINC000096922149 KD Annotated Anodyne O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1cccs1 ZINC000096922150 KD Annotated Anodyne Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)c5cccs5)CC4)c(F)c3)C(=O)O2)nn1 ZINC000096922151 KD Annotated Anodyne C[C@]1(CO)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)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]2CC[C@]13C ZINC000096922544 KD Annotated Anodyne CO[C@@]12C[C@H]3[C@@H](C[C@H](OC(C)=O)[C@@]4(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]34C)[C@](C)(O)C1=CC(=O)O2 ZINC000096923936 KD Annotated Anodyne CCCCOC(=O)[C@H](C)NP(=O)(/C=C/[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O)N[C@@H](C)C(=O)OCCCC ZINC000096927013 KD Annotated Anodyne CCOC(=O)CNC(=O)[C@H](CS[C@H]1[C@@H]2C(=O)C(C)=CC3=C[C@H](C)C[C@@]34O[C@]2(CC1(C)C)[C@@H](C)C4=O)NC(=O)CC[C@H](N)C(=O)O ZINC000096928244 KD Annotated Mild Cc1oc(=O)oc1COC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)OCc4oc(=O)oc4C)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000096933237 KD Annotated Anodyne CCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)OCC)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000096933238 KD Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C3=C(S[C@@H]4CN[C@@H](C4)C(=O)Nc4cccc(c4)C(=O)OCCCOC3=O)[C@H](C)[C@H]12 ZINC000096933239 KD Annotated Anodyne OC[C@H]1O[C@@H](O[C@@H]2Cc3c(O)cc4c(c3O[C@H]2c2ccc(O)cc2)[C@@H]2c3c(O)cc(O)cc3O[C@](c3ccc(O)cc3)(O4)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000096933301 KD Annotated Anodyne COCCCNc1cc2c(=O)n(CCCN3CCN(C)CC3)c(=O)c3c(NCCCOC)cc4c(=O)n(CCCN5CCN(C)CC5)c(=O)c1c4c23 ZINC000096934738 KD Annotated Bother CN1CCN(CCCn2c(=O)c3cc(NC[C@H]4CCCO4)c4c(=O)n(CCCN5CCN(C)CC5)c(=O)c5cc(NC[C@@H]6CCCO6)c(c2=O)c3c54)CC1 ZINC000096934741 KD Annotated Bother COc1cc(/C=C/C(=O)OCC(=O)[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)ccc1O ZINC000096937384 KD Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)/C=C/c1ccc(O)c(O)c1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000096937385 KD Annotated Clean CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@](O)(CCl)[C@@H]2[C@H]3C[C@](C)(O)[C@H](O)CC[C@@](C)(OC(C)=O)[C@H](O3)[C@@H]2[C@H]1C(C)C ZINC000096937422 KD Annotated Reactive COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCn4c(=O)c5cccnc5n4CC3)c(F)c2)C(=O)O1 ZINC000096937700 KD Annotated Anodyne O=C1c2ccccc2C(=O)c2c(OCCOCCOCCO)ccc(OCCOCCOCCO)c21 ZINC000096938912 KD Annotated Clean CC(=O)O[C@@H]1O[C@@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@H]1O ZINC000097653189 KD Annotated Anodyne in-vitro COC1=CC([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(=O)C1=O ZINC000098043968 KD Annotated Mild in-man COC1=CC([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(=O)C1=O ZINC000098043969 KD Annotated Mild in-man CCCCn1ccc(=O)c(O)c1C(=O)NCCN(CCNC(=O)c1c(O)c(=O)ccn1CCCC)CCNC(=O)c1c(O)c(=O)ccn1CCCC ZINC000098083141 KD Annotated Anodyne CO[C@H]1[C@@H](CNCCCCCCCNC[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 ZINC000098084771 KD Annotated Anodyne COc1c2c(c(O)c3c4c(c(C)cc13)[C@@H]1O[C@@]3(C(OC)OC)O[C@@H]1[C@@](O[C@H]1C[C@@H](O)[C@@](O)(C(C)=O)[C@H](C)O1)(O4)[C@]3(C)O)C(=O)CCC2 ZINC000098207933 KD Annotated Anodyne C=C1[C@H](O)[C@@]23CC[C@@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 ZINC000098208772 KD Annotated Mild in-vitro CN[C@H]1[C@@H](O[C@@H]2c3cc4c(cc3[C@@H]3[C@H]2OC(=O)[C@@]32C(=O)C=Cc3c(C)cc(OC)cc32)[C@@](O)([C@H]2COC(=O)O2)C=C4)O[C@H](C)[C@H](O)[C@@H]1O ZINC000098209215 KD Annotated Anodyne in-vitro CCC[C@H](NC(=O)[C@@H]1C[C@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCc1cccc(c1)OCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 ZINC000098209225 KD 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)O ZINC000098209414 KD Annotated Anodyne in-vitro