CCOC(=O)CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)/C(=N/NC(=O)OCc1ccc(OC)cc1)C[C@@H](O)[C@H]3O ZINC000100024072 KC Annotated Reactive CCN1C[C@]2(COC)[C@@H](O)C[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]13)[C@H](OC)[C@H]24)[C@H]5[C@H]6OC(=O)c1ccccc1 ZINC000100059196 KC Annotated Anodyne in-vitro CCN1C[C@@]2(COC)[C@@H](O)C[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]13)[C@H](OC)[C@H]24)[C@H]5[C@H]6OC(=O)c1ccccc1 ZINC000100059203 KC Annotated Anodyne in-vitro CC[C@@](C)(OC(C)=O)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](O)[C@H](O)[C@]4(C)OC[C@@]23[C@@H]14 ZINC000100064892 KC Annotated Mild in-vitro 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)O[C@@]13O ZINC000100066701 KC Annotated Anodyne COc1cc(C(=O)O[C@H](C(=O)N/C(C(=O)N/C(=C\O)C(C)=O)=C2\[C@@H](OC(C)=O)[C@H](O)[C@@H]3CN23)[C@]2(C)CO2)c2cccc(C)c2c1 ZINC000100079625 KC Annotated Mild in-vitro C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1cccc(C#N)c1 ZINC000100082961 KC Annotated Mild COC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)[C@H](C)N)N1[C@@H](C2)[C@@H]2c3c(O)c(OC)c(C)c(O)c3[C@H](OC)[C@H]([C@@H]1O)N2C ZINC000100085166 KC Annotated Mild 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]1[C@H](C)CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000100088271 KC Annotated Anodyne in-vitro C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1ccccc1C#N ZINC000100096133 KC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2C#N)OCc2cn(nn2)CCCC1=O ZINC000100109703 KC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc2cn(nn2)CCCC1=O ZINC000100110270 KC Annotated Mild 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@]5(O)[C@H]1OC)[C@H](C(C)=O)[C@@H]24 ZINC000100132334 KC Annotated Anodyne in-vitro CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]2[C@@H](C(C)=O)[C@@]2(OCO[C@]25C[C@@H](OC)[C@@H]2C[C@]3(O)[C@]5(O)[C@H]2OC)[C@@H]14 ZINC000100132341 KC Annotated Anodyne in-vitro 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@]5(O)[C@H]1OC)[C@@H](C(C)=O)[C@@H]24 ZINC000100132349 KC Annotated Anodyne in-vitro CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]2[C@H](C(C)=O)[C@@]2(OCO[C@]25C[C@@H](OC)[C@@H]2C[C@]3(O)[C@]5(O)[C@H]2OC)[C@@H]14 ZINC000100132355 KC Annotated Anodyne in-vitro C=C[C@@](C)(O)CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@H]3CC[C@](C)(O)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000100158347 KC Annotated Mild C/C=C1\[C@H]2C[C@H]3C4=Nc5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5OC(C)=O)N3[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000100197710 KC Annotated Anodyne in-vitro C/C=C1\[C@H]2C[C@H]3C4=Nc5ccccc5[C@@]45C[C@@H]([C@H]2[C@H]5OC(C)=O)N3[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000100197720 KC Annotated Anodyne in-vitro Cc1cc(O)c2c(c1)C(=O)[C@@]13[C@H](C2=O)C(=O)[C@H]2[C@H](O)[C@H]1[C@@H]1[C@@H](O)[C@H]3C(=O)[C@H]3C(=O)c4c(O)cc(C)cc4C(=O)[C@]312 ZINC000100269100 KC Annotated Clean Cc1cc(O)c2c(c1)C(=O)[C@@]13[C@H](C2=O)C(=O)[C@H]2[C@H](O)[C@H]1[C@@H]1[C@@H](O)[C@H]3C(=O)[C@@H]3C(=O)c4c(O)cc(C)cc4C(=O)[C@@]132 ZINC000100269103 KC Annotated Clean Cc1cc(O)c2c(c1)C(=O)[C@@]13[C@H](C2=O)C(=O)[C@H]2[C@H](O)[C@H]1[C@@H]1[C@@H](O)[C@@H]3C(=O)[C@H]3C(=O)c4c(O)cc(C)cc4C(=O)[C@]312 ZINC000100269106 KC Annotated Clean Cc1cc(O)c2c(c1)C(=O)[C@@]13[C@H](C2=O)C(=O)[C@H]2[C@H](O)[C@H]1[C@@H]1[C@@H](O)[C@@H]3C(=O)[C@@H]3C(=O)c4c(O)cc(C)cc4C(=O)[C@@]132 ZINC000100269113 KC Annotated Clean COC1=C(OC)C(=O)/C(=C2/C(C)=C(C(=O)O)NC(c3ccc4c(n3)C(=O)C(N)=C(OC)C4=O)=C2N)C=C1 ZINC000100302324 KC Annotated Mild in-vitro COc1cc(C(=O)O[C@H](C(=O)N/C(C(=O)N/C(=C/O)C(C)=O)=C2\[C@@H](OC(C)=O)[C@H](O)[C@H]3CN23)[C@]2(C)CO2)c2cccc(C)c2c1 ZINC000100302630 KC Annotated Mild in-vitro COc1cc(C(=O)O[C@H](C(=O)N/C(C(=O)N/C(=C/O)C(C)=O)=C2\[C@@H](OC(C)=O)[C@H](O)[C@@H]3CN23)[C@]2(C)CO2)c2cccc(C)c2c1 ZINC000100302632 KC Annotated Mild in-vitro COc1cc(C(=O)O[C@H](C(=O)N/C(C(=O)NCC(C)=O)=C2\[C@@H](OC(C)=O)[C@H](O)[C@H]3CN23)[C@]2(C)CO2)c2cccc(C)c2c1 ZINC000100305110 KC Annotated Anodyne in-vitro COc1cc(C(=O)O[C@H](C(=O)N/C(C(=O)NCC(C)=O)=C2\[C@@H](OC(C)=O)[C@H](O)[C@@H]3CN23)[C@]2(C)CO2)c2cccc(C)c2c1 ZINC000100305117 KC Annotated Anodyne in-vitro CO[C@H]1C(=O)O[C@H]2[C@@H](O)CO/C=C/C3=C(CCC(=O)OC[C@H]2/C=C(\C)[C@]24O[C@H]5C[C@H](O)[C@H]2[C@H](C=C[C@@H]4[C@H]1OC)C5)C(=O)OC3=O ZINC000100305873 KC Annotated Reactive in-vitro CO[C@H]1C(=O)O[C@H]2[C@@H](O)CO/C=C/C3=C(CCC(=O)OC[C@@H]2/C=C(\C)[C@]24O[C@H]5C[C@H](O)[C@H]2[C@H](C=C[C@@H]4[C@H]1OC)C5)C(=O)OC3=O ZINC000100305877 KC Annotated Reactive in-vitro CO[C@H]1C(=O)O[C@H]2[C@H](O)CO/C=C/C3=C(CCC(=O)OC[C@H]2/C=C(\C)[C@]24O[C@H]5C[C@H](O)[C@H]2[C@H](C=C[C@@H]4[C@H]1OC)C5)C(=O)OC3=O ZINC000100305879 KC Annotated Reactive in-vitro CO[C@H]1C(=O)O[C@@H]2[C@@H](/C=C(\C)[C@]34O[C@H]5C[C@H](O)[C@H]3[C@H](C=C[C@@H]4[C@H]1OC)C5)COC(=O)CCC1=C(/C=C/OC[C@H]2O)C(=O)OC1=O ZINC000100305884 KC Annotated Reactive 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(cc4cc(O)cc(O)c4c3O)C[C@@H]12 ZINC000100306197 KC Annotated Mild in-vitro CO[C@H]1[C@@H](OC[C@H]2[C@@H](C)OC(=O)/C=C\[C@@H](C)[C@@H](O[C@H]3O[C@@H](C)C[C@@H](O)[C@H]3O)CC[C@@H](C)C(=O)/C=C\[C@@H]3O[C@@H]32)O[C@@H](C)[C@@H](O)[C@H]1O ZINC000100306939 KC Annotated Mild in-vitro CO[C@H]1[C@@H](OC[C@H]2[C@@H](C)OC(=O)/C=C\[C@@H](C)[C@@H](O[C@H]3O[C@@H](C)C[C@@H](O)[C@H]3O)CC[C@H](C)C(=O)/C=C\[C@@H]3O[C@@H]32)O[C@@H](C)[C@@H](O)[C@H]1O ZINC000100306943 KC Annotated Mild in-vitro CO[C@H]1[C@@H](OC[C@H]2[C@@H](C)OC(=O)/C=C\[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@@H](O)[C@H]3O)CC[C@@H](C)C(=O)/C=C\[C@@H]3O[C@@H]32)O[C@@H](C)[C@@H](O)[C@H]1O ZINC000100306948 KC Annotated Mild in-vitro CO[C@H]1[C@@H](OC[C@H]2[C@@H](C)OC(=O)/C=C\[C@@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@@H](O)[C@H]3O)CC[C@H](C)C(=O)/C=C\[C@@H]3O[C@@H]32)O[C@@H](C)[C@@H](O)[C@H]1O ZINC000100306951 KC Annotated Mild in-vitro CO[C@H]1[C@@H](OC[C@H]2[C@@H](C)OC(=O)/C=C\[C@@H](C)[C@@H](O)CC[C@](C)(O)C(=O)/C=C\[C@@H]3O[C@@H]32)O[C@@H](C)[C@@H](O)[C@H]1OC ZINC000100306953 KC Annotated Mild in-vitro CO[C@H]1[C@@H](OC[C@H]2[C@@H](C)OC(=O)/C=C\[C@H](C)[C@@H](O)CC[C@](C)(O)C(=O)/C=C\[C@@H]3O[C@@H]32)O[C@@H](C)[C@@H](O)[C@H]1OC ZINC000100306955 KC Annotated Mild in-vitro CO[C@H]1[C@@H](OC[C@H]2[C@H](C)OC(=O)/C=C\[C@@H](C)[C@@H](O)CC[C@](C)(O)C(=O)/C=C\[C@@H]3O[C@@H]32)O[C@@H](C)[C@@H](O)[C@H]1OC ZINC000100306960 KC Annotated Mild in-vitro CO[C@H]1[C@@H](OC[C@H]2[C@H](C)OC(=O)/C=C\[C@H](C)[C@@H](O)CC[C@](C)(O)C(=O)/C=C\[C@@H]3O[C@@H]32)O[C@@H](C)[C@@H](O)[C@H]1OC ZINC000100306965 KC Annotated Mild in-vitro CO[C@H]1[C@@H](OC[C@H]2[C@@H](C)OC(=O)/C=C\[C@@H](C)[C@@H](O)CC[C@](C)(O)C(=O)/C=C\[C@@H]3O[C@@H]32)O[C@@H](C)[C@@H](O)[C@H]1O ZINC000100306969 KC Annotated Mild in-vitro CO[C@H]1[C@@H](OC[C@H]2[C@@H](C)OC(=O)/C=C\[C@H](C)[C@@H](O)CC[C@](C)(O)C(=O)/C=C\[C@@H]3O[C@@H]32)O[C@@H](C)[C@@H](O)[C@H]1O ZINC000100306973 KC Annotated Mild in-vitro CO[C@H]1[C@@H](OC[C@H]2[C@H](C)OC(=O)/C=C\[C@@H](C)[C@@H](O)CC[C@](C)(O)C(=O)/C=C\[C@@H]3O[C@@H]32)O[C@@H](C)[C@@H](O)[C@H]1O ZINC000100306975 KC Annotated Mild in-vitro CO[C@H]1[C@@H](OC[C@H]2[C@H](C)OC(=O)/C=C\[C@H](C)[C@@H](O)CC[C@](C)(O)C(=O)/C=C\[C@@H]3O[C@@H]32)O[C@@H](C)[C@@H](O)[C@H]1O ZINC000100306977 KC Annotated Mild in-vitro C[C@H](O)[C@@]1(O)[C@@H](O)O[C@@H](O[C@@H]2c3cc4c(c(O)c3[C@@H]3C[C@]2(C)O[C@@]32C=C3CCNC3=N2)C(=O)c2cccc(O)c2C4=O)C[C@H]1O ZINC000100307014 KC Annotated Clean in-vitro C[C@@H](O)[C@@]1(O)[C@@H](O)O[C@@H](O[C@@H]2c3cc4c(c(O)c3[C@@H]3C[C@]2(C)O[C@@]32C=C3CCNC3=N2)C(=O)c2cccc(O)c2C4=O)C[C@H]1O ZINC000100307020 KC Annotated Clean in-vitro C[C@H](O)[C@]1(O)[C@@H](O)O[C@@H](O[C@@H]2c3cc4c(c(O)c3[C@@H]3C[C@]2(C)O[C@@]32C=C3CCNC3=N2)C(=O)c2cccc(O)c2C4=O)C[C@H]1O ZINC000100307025 KC Annotated Clean in-vitro C[C@@H](O)[C@]1(O)[C@@H](O)O[C@@H](O[C@@H]2c3cc4c(c(O)c3[C@@H]3C[C@]2(C)O[C@@]32C=C3CCNC3=N2)C(=O)c2cccc(O)c2C4=O)C[C@H]1O ZINC000100307028 KC Annotated Clean in-vitro C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1ccccc1C#N ZINC000100318937 KC Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1ccccc1C#N ZINC000100319497 KC 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)[C@@H](O)[C@@H](C)O1 ZINC000100373994 KC 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)[C@@H](O)[C@@H](C)O1 ZINC000100373998 KC 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)[C@@H](O)[C@@H](C)O1 ZINC000100374001 KC Annotated Clean 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)O[C@]13O ZINC000100375638 KC Annotated Anodyne CC(=O)c1cccc(N[C@@H]2[C@H](N)[C@](NC(=O)N(C)C)([C@H](C)O)[C@](C)(O)[C@]2(O)COC(=O)c2c(C)cccc2O)c1 ZINC000100383762 KC Annotated Anodyne CC(=O)c1cccc(N[C@@H]2[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@](C)(O)[C@]2(O)COC(=O)c2c(C)cccc2O)c1 ZINC000100383766 KC Annotated Anodyne Nc1c(N2CCc3ccc(CNC(=O)c4nc5sc6c(c5c(=O)[nH]4)CCS(=O)(=O)C6)cc3C2)c(=O)c1=O ZINC000100416718 KC Annotated Anodyne COC1=C(OC)C(=O)/C(=C2\C(C)=C(C(=O)O)NC(c3ccc4c(n3)C(=O)C(N)=C(OC)C4=O)=C2N)C=C1 ZINC000100436823 KC Annotated Mild COC(=O)C1=C(C)/C(=C2\C=CC(OC)=C(OC)C2=O)C(N)=C(c2ccc3c(n2)C(=O)C(N)=C(OC)C3=O)N1 ZINC000100548683 KC Annotated Mild C[C@H]1O[C@@H](n2ccc(NC(=O)c3ccc(N)cc3)nc2=O)CC[C@@H]1O[C@H]1O[C@H](C)[C@@H](N(C)C)[C@H](O)[C@H]1O ZINC000100601112 KC Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2CC[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 ZINC000100633820 KC Annotated Clean C=C[C@@H]1C2=C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)C2=C(O)O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000100735805 KC Annotated Mild 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]4C[C@@H]2O[C@@]23CC=CC(=O)[C@@]13C ZINC000100735848 KC Annotated Mild C[C@@]12C(=O)C=CC[C@@]13O[C@H]3C[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@@]632 ZINC000100735850 KC Annotated Mild 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]4C[C@@H]2O[C@@]24CC=CC(=O)[C@@]14C)C(=O)O[C@]35C ZINC000100735853 KC Annotated Mild 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]4C[C@H]2O[C@]24CC=CC(=O)[C@]14C)C(=O)O[C@]35C ZINC000100735854 KC Annotated Mild C=C[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)C2=C(O)O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000100751921 KC 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](C[S@@](=O)Cc4ccccc4)[C@H]3[C@H](O)[C@@H]12 ZINC000100753951 KC 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](C[S@@](=O)Cc4ccccc4)[C@H]3[C@H](O)[C@H]12 ZINC000100753957 KC 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](C[S@@](=O)Cc4ccccc4)[C@@H]3[C@H](O)[C@@H]12 ZINC000100753964 KC 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](C[S@@](=O)Cc4ccccc4)[C@@H]3[C@H](O)[C@H]12 ZINC000100753968 KC 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](CSCCCCl)[C@H]3[C@H](O)[C@@H]12 ZINC000100754015 KC Annotated Reactive 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](CSCCCCl)[C@H]3[C@H](O)[C@H]12 ZINC000100754021 KC Annotated Reactive 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](CSCCCCl)[C@@H]3[C@H](O)[C@@H]12 ZINC000100754024 KC Annotated Reactive 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](CSCCCCl)[C@@H]3[C@H](O)[C@H]12 ZINC000100754028 KC Annotated Reactive 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 ZINC000100754132 KC Annotated Mild 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 ZINC000100754137 KC Annotated Mild 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 ZINC000100754143 KC Annotated Mild 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 ZINC000100754148 KC Annotated Mild CC(C)SC[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 ZINC000100754153 KC Annotated Mild CC(C)SC[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 ZINC000100754158 KC Annotated Mild CC(C)SC[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 ZINC000100754163 KC Annotated Mild CC(C)SC[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 ZINC000100754171 KC Annotated Mild CCCSC[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 ZINC000100754345 KC Annotated Mild CCCSC[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 ZINC000100754350 KC Annotated Mild CCCSC[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 ZINC000100754355 KC Annotated Mild CCCSC[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 ZINC000100754357 KC Annotated Mild C=C[C@@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)O[C@@H]1O[C@@H](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 ZINC000100774060 KC Annotated Mild in-man endogenous C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)O[C@@H]1O[C@@H](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 ZINC000100774064 KC Annotated Mild in-man endogenous C=C[C@@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)O[C@H]1O[C@@H](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 ZINC000100774066 KC Annotated Mild in-man endogenous C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)O[C@H]1O[C@@H](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 ZINC000100774069 KC Annotated Mild in-man endogenous C[C@@]12C(=O)C=CC[C@@]13O[C@H]3C[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 ZINC000100777382 KC Annotated Mild in-man endogenous C[C@@]12C(=O)C=CC[C@@]13O[C@H]3C[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 ZINC000100777385 KC Annotated Mild in-man endogenous C[C@@]12C(=O)C=CC[C@@]13O[C@H]3C[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 ZINC000100777387 KC Annotated Mild in-man endogenous C[C@@]12C(=O)C=CC[C@@]13O[C@H]3C[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 ZINC000100777388 KC Annotated Mild in-man endogenous CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@@H]3O[C@]321 ZINC000100779732 KC Annotated Anodyne in-man endogenous CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@@H]3O[C@]321 ZINC000100779734 KC Annotated Anodyne in-man endogenous CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@@H]3O[C@]321 ZINC000100779735 KC Annotated Anodyne in-man endogenous CC1(C)O[C@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@@H]3O[C@]321 ZINC000100779736 KC Annotated Anodyne in-man endogenous CC[C@@](C)(OC(C)=O)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](O)[C@H](O)[C@]4(C)OC[C@@]32[C@H]14 ZINC000100781386 KC Annotated Mild in-man endogenous CC[C@](C)(OC(C)=O)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](O)[C@H](O)[C@]4(C)OC[C@@]32[C@H]14 ZINC000100781388 KC Annotated Mild in-man endogenous CC[C@@](C)(OC(C)=O)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](O)[C@H](O)[C@]4(C)OC[C@@]32[C@H]14 ZINC000100781391 KC Annotated Mild in-man endogenous CC[C@](C)(OC(C)=O)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](O)[C@H](O)[C@]4(C)OC[C@@]32[C@H]14 ZINC000100781394 KC Annotated Mild in-man endogenous C[C@@]12CC(=O)c3occc3[C@@H]1CC[C@@]13C[C@@H](C[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]12)[C@@](O)(CO)C3 ZINC000100781689 KC Annotated Anodyne in-man endogenous C[C@]12CC(=O)c3occc3[C@@H]1CC[C@@]13C[C@@H](C[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]12)[C@@](O)(CO)C3 ZINC000100781690 KC Annotated Anodyne in-man endogenous C[C@@]12CC(=O)c3occc3[C@H]1CC[C@@]13C[C@@H](C[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]12)[C@@](O)(CO)C3 ZINC000100781691 KC Annotated Anodyne in-man endogenous C[C@]12CC(=O)c3occc3[C@H]1CC[C@@]13C[C@@H](C[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]12)[C@@](O)(CO)C3 ZINC000100781693 KC Annotated Anodyne in-man endogenous O=C1C[C@]2(CO)[C@H]3CC[C@H]4C[C@]3(CC[C@H]2c2ccoc21)C[C@]4(O)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000100781697 KC Annotated Anodyne in-man endogenous O=C1C[C@]2(CO)[C@H]3CC[C@H]4C[C@]3(CC[C@H]2c2ccoc21)C[C@]4(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000100781700 KC Annotated Anodyne in-man endogenous O=C1C[C@]2(CO)[C@H]3CC[C@H]4C[C@]3(CC[C@H]2c2ccoc21)C[C@]4(O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000100781703 KC Annotated Anodyne in-man endogenous O=C1C[C@]2(CO)[C@H]3CC[C@H]4C[C@]3(CC[C@H]2c2ccoc21)C[C@]4(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000100781705 KC Annotated Anodyne in-man endogenous C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)CCC[C@@]2(C)[C@@H]1CC/C(C)=C\CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782308 KC Annotated Mild in-man endogenous C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)CCC[C@@]2(C)[C@H]1CC/C(C)=C\CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782311 KC Annotated Mild in-man endogenous C=C1CC[C@H]2[C@@](C)(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)CCC[C@@]2(C)[C@@H]1CC/C(C)=C\CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782314 KC Annotated Mild in-man endogenous C=C1CC[C@H]2[C@@](C)(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)CCC[C@@]2(C)[C@H]1CC/C(C)=C\CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100782316 KC Annotated Mild in-man endogenous C=C[C@@](C)(CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100783185 KC Annotated Mild in-man endogenous C=C[C@@](C)(CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100783187 KC Annotated Mild in-man endogenous C=C[C@@](C)(CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100783190 KC Annotated Mild in-man endogenous C=C[C@@](C)(CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100783193 KC Annotated Mild in-man endogenous C[C@@]12C[C@H]3OC(=O)[C@H]1CO[C@]14C(=O)O[C@]5([C@@H](CC[C@@H]6[C@@]1(O)C=C[C@@]1(O)CC=CC(=O)[C@@]61C)C(=O)O[C@]35C)[C@@H]24 ZINC000100783270 KC Annotated Anodyne in-man endogenous C[C@@]12C[C@H]3OC(=O)[C@H]1CO[C@]14C(=O)O[C@]5([C@@H](CC[C@@H]6[C@@]1(O)C=C[C@@]1(O)CC=CC(=O)[C@@]61C)C(=O)O[C@@]35C)[C@@H]24 ZINC000100783274 KC Annotated Anodyne in-man endogenous C[C@@]12C[C@H]3OC(=O)[C@H]1CO[C@]14C(=O)O[C@]5([C@H](CC[C@@H]6[C@@]1(O)C=C[C@@]1(O)CC=CC(=O)[C@@]61C)C(=O)O[C@]35C)[C@@H]24 ZINC000100783277 KC Annotated Anodyne in-man endogenous C[C@@]12C[C@H]3OC(=O)[C@H]1CO[C@]14C(=O)O[C@]5([C@H](CC[C@@H]6[C@@]1(O)C=C[C@@]1(O)CC=CC(=O)[C@@]61C)C(=O)O[C@@]35C)[C@@H]24 ZINC000100783281 KC Annotated Anodyne in-man endogenous COC1=C[C@H](C)[C@H]2C[C@H]3O[C@H](OC)C[C@@H]4C(C)=C(OC)[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]([C@]43C)[C@]2(C)C1=O ZINC000100783445 KC Annotated Mild in-man endogenous COC1=C[C@H](C)[C@H]2C[C@H]3O[C@@H](OC)C[C@@H]4C(C)=C(OC)[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]([C@]43C)[C@]2(C)C1=O ZINC000100783448 KC Annotated Mild in-man endogenous COC1=C[C@H](C)[C@H]2C[C@H]3O[C@H](OC)C[C@H]4C(C)=C(OC)[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]([C@@]34C)[C@]2(C)C1=O ZINC000100783450 KC Annotated Mild in-man endogenous COC1=C[C@H](C)[C@H]2C[C@H]3O[C@@H](OC)C[C@H]4C(C)=C(OC)[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]([C@@]34C)[C@]2(C)C1=O ZINC000100783453 KC Annotated Mild in-man endogenous COc1cc(CCCO[C@@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12 ZINC000100824732 KC Annotated Anodyne in-man COc1cc(CCCO[C@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12 ZINC000100824733 KC Annotated Anodyne in-man COc1cc(CCCO[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12 ZINC000100824735 KC Annotated Anodyne in-man COc1cc(CCCO[C@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12 ZINC000100824737 KC Annotated Anodyne in-man COc1cc(-c2oc3cc4c(c(O)c3c(=O)c2OC)OCO4)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100825873 KC Annotated Anodyne in-man COc1cc(-c2oc3cc4c(c(O)c3c(=O)c2OC)OCO4)ccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100825875 KC Annotated Anodyne in-man 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)c1cc(O)c(O)c(O)c1 ZINC000100827883 KC Annotated Clean in-man 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)c1cc(O)c(O)c(O)c1 ZINC000100827885 KC Annotated Clean in-man 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)c1cc(O)c(O)c(O)c1 ZINC000100827887 KC Annotated Clean in-man 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)c1cc(O)c(O)c(O)c1 ZINC000100827889 KC Annotated Clean in-man 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](C[S@](=O)Cc4ccccc4)[C@H]3[C@H](O)[C@@H]12 ZINC000100896402 KC 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](C[S@](=O)Cc4ccccc4)[C@H]3[C@H](O)[C@H]12 ZINC000100896407 KC 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](C[S@](=O)Cc4ccccc4)[C@@H]3[C@H](O)[C@@H]12 ZINC000100896412 KC 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](C[S@](=O)Cc4ccccc4)[C@@H]3[C@H](O)[C@H]12 ZINC000100896415 KC Annotated Mild COc1ccc(SC[C@H](C(=O)O)n2c(=O)n3n(c2=O)[C@@H](C(=O)NC[C@@H]2CC[C@@H](N)CC2)C=CC3)cc1 ZINC000100946651 KC Annotated Anodyne COc1ccc(SC[C@@H](C(=O)O)n2c(=O)n3n(c2=O)[C@@H](C(=O)NC[C@@H]2CC[C@@H](N)CC2)C=CC3)cc1 ZINC000100946655 KC Annotated Anodyne COc1ccc(SC[C@H](C(=O)O)n2c(=O)n3n(c2=O)[C@H](C(=O)NC[C@@H]2CC[C@@H](N)CC2)C=CC3)cc1 ZINC000100946661 KC Annotated Anodyne COc1ccc(SC[C@@H](C(=O)O)n2c(=O)n3n(c2=O)[C@H](C(=O)NC[C@@H]2CC[C@@H](N)CC2)C=CC3)cc1 ZINC000100946664 KC Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCN)ccc3N2)c(O)c2cccnc21 ZINC000101047076 KC Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCC(N)=O)ccc3N2)c(O)c2cccnc21 ZINC000101048723 KC Annotated Anodyne CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCO)ccc3N2)c(O)c2cccnc21 ZINC000101054349 KC Annotated Anodyne NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3ccccc3n(NC3CCC3)c1=O)=N2 ZINC000101085913 KC 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]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C ZINC000101178141 KC Annotated Mild C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@@]5(O)C[C@@H](O)[C@]6(O)[C@@H](CN7C[C@H](C)CC[C@@H]7[C@@]6(C)O)[C@@]5(O)C[C@@]42O[C@]13O ZINC000101213583 KC 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[C@@H](O)[C@]6(O)[C@@H](CN7C[C@H](C)CC[C@@H]7[C@@]6(C)O)[C@@]5(O)C[C@@]42O[C@]13O ZINC000101213585 KC 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]4C[C@@H]2O[C@@]24CC=CC(=O)[C@]14C)C(=O)O[C@@]35C ZINC000101409801 KC Annotated Mild 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]4C[C@@H]2O[C@@]24CC=CC(=O)[C@]14C)C(=O)O[C@@]35C ZINC000101409802 KC Annotated Mild CC(=O)c1cccc(N[C@@H]2[C@H](N)[C@](NC(=O)N(C)C)([C@H](C)O)[C@@](C)(O)[C@]2(O)COC(=O)c2c(C)cccc2O)c1 ZINC000101432249 KC Annotated Anodyne CC(=O)c1cccc(N[C@@H]2[C@H](N)[C@](NC(=O)N(C)C)([C@H](C)O)[C@@](C)(O)[C@@]2(O)COC(=O)c2c(C)cccc2O)c1 ZINC000101432250 KC Annotated Anodyne N[C@@H](CS)C(=O)S[C@H]1CC(=O)N(COC(=O)CNC(=O)c2cccc([125I])c2)C1=O ZINC000101499887 KC Annotated Mild N[C@@H](CS)C(=O)S[C@@H]1CC(=O)N(COC(=O)CNC(=O)c2cccc([125I])c2)C1=O ZINC000101499888 KC Annotated Mild C=C[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C(=O)C2=C(O)O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000101513875 KC Annotated Mild COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000101514931 KC Annotated Mild CC(=O)O[C@H]1C[C@]2(CO2)[C@H]2[C@](C)([C@H]1OC(C)=O)[C@]1(OC(C)=O)C=CC(CO)=C[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@]21OC(C)=O ZINC000101537986 KC Annotated Anodyne in-vitro biogenic COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(\C)C(C)(C)O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000101545148 KC 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](O)/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@]21O)CO3 ZINC000101548634 KC Annotated Anodyne COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(=O)CC(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 ZINC000101606348 KC Annotated Mild 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]6OCOCc3ccccc3)O[C@@]4(C(=O)O5)[C@@]12O ZINC000101648167 KC Annotated Anodyne 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]6OCOCc3ccccc3)O[C@@]4(C(=O)O5)[C@]21O ZINC000101648170 KC Annotated Anodyne CCOC(=O)[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(C)C ZINC000101651533 KC Annotated Anodyne CCOC(=O)[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(C)C ZINC000101651537 KC Annotated Anodyne COc1ccc(O[P@@](=O)(N[C@H](C(=O)OC(C)C)C(C)C)OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1 ZINC000101663247 KC Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2OC(=O)CNC(=O)/C=C/C(=O)O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OS(=O)(=O)CCC ZINC000101667955 KC Annotated Mild 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(/CO)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]12C ZINC000101668488 KC Annotated Anodyne COC(=O)[C@@]12OC[C@]34[C@H](CC(=O)[C@H](OC(=O)/C=C(\C)C(C)(C)O)[C@H]31)C[C@@H](C(C)=O)[C@](C)(CC(=O)O)[C@H]4[C@@H](O)[C@@H]2O ZINC000101671444 KC Annotated Anodyne COC(=O)[C@@]12OC[C@]34[C@H](CC(=O)[C@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)[C@H]31)C[C@@H](C(C)=O)[C@](C)(CC(=O)O)[C@H]4[C@@H](O)[C@@H]2O ZINC000101673499 KC Annotated Anodyne COC(=O)[C@@]12OC[C@]34[C@H](CC(=O)[C@H](OC(=O)c5ccccc5)[C@H]31)C[C@@H](C(C)=O)[C@](C)(CC(=O)O)[C@H]4[C@@H](O)[C@@H]2O ZINC000101674859 KC Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2OC(=O)CNC(=O)/C=C/C(=O)O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000101679135 KC 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/CO)[C@H]36)N(C)C5 ZINC000101683744 KC 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@]12O ZINC000101697006 KC Annotated Anodyne C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2OC(=O)CN)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OS(=O)(=O)CCC ZINC000101697672 KC Annotated Mild 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)Oc1c(OC)cccc1OC ZINC000101795055 KC Annotated Clean CCOC(=O)CCN[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000101833176 KC Annotated Clean C[C@]12C[C@@H](O)[C@H]3C[C@]1(O[C@@H]1O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2 ZINC000101976596 KC 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](O)[C@@](O)(COC(C)=O)[C@H]1C3=O ZINC000102014310 KC Annotated Mild CC1=C2[C@@]3(C[C@@H]1O)[C@@H](OC(=O)c1ccccc1)[C@@H]1[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]1(C)[C@@]2(O)C(=O)OC3(C)C ZINC000102056161 KC Annotated Anodyne CC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@](C)(O)[C@]2(O)[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 ZINC000102148454 KC 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)=CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000102156863 KC Annotated Mild CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4ccccc4Br)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 ZINC000102188170 KC Annotated Mild C#CCCCO/N=C1\[C@@H]2CCn3c(=O)n(Cc4cc5c(cc4Cl)OCO5)c(=O)n3[C@H]2[C@H](O)[C@H]2O[C@H]12 ZINC000102464850 KC Annotated Mild CCOC(=O)CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\NC(=O)OCc4ccc(OC)cc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102569366 KC Annotated Reactive O=c1n(Cc2cc3c(cc2Cl)OCO3)c(=O)n2n1CC[C@H]1/C(=N\OC[C@@H](O)COCc3ccco3)[C@H]3O[C@@H]3[C@@H](O)[C@@H]12 ZINC000102569686 KC Annotated Mild CC(=O)OC[C@H]1O[C@@H](CCO/N=C2\[C@@H]3CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@H]3[C@H](O)[C@H]3O[C@H]23)C=C[C@@H]1OC(C)=O ZINC000102703008 KC Annotated Mild CCOC(=O)CCN1C(=O)[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]2C1=O ZINC000102832404 KC Annotated Mild CCOC(=O)CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\NC(=O)OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102833333 KC Annotated Reactive OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](O[C@@H]3CCCCc4ccc(O)c(c4)Oc4ccc(cc4)CC3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O ZINC000102836174 KC Annotated Anodyne CCN1C(=O)[C@H]2CC[C@H]3/C(=N\OCC[C@H]4C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000102839837 KC Annotated Mild CCOC(=O)CCN1C(=O)[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]2C1=O ZINC000102845259 KC Annotated Mild CSc1nc2c(c(O)c(C)c(=O)n2[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1C ZINC000102916474 KC Annotated Anodyne CSc1nc2c(c(O)c(C)c(=O)n2[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1C ZINC000102916476 KC Annotated Anodyne CC1=CC(=O)/C(=C(/C)NCCN(CCN/C(C)=C2\C(=O)C=C(C)OC2=O)CCN/C(C)=C2\C(=O)C=C(C)OC2=O)C(=O)O1 ZINC000102934187 KC Annotated Mild C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@]56[C@H]2[C@]1(O)[C@H](C[C@@]5(O)C(=O)O[C@@]36C)[C@H]1[C@H]4CC=C2CC=CC(=O)[C@@]21C ZINC000102936587 KC Annotated Mild C/C(=N/NC(=O)C(N)=O)[C@@H](C[C@@H](C(=O)Nc1ccccc1C)/C(C)=N\NC(=O)C(N)=O)C(=O)Nc1ccccc1C ZINC000102942047 KC Annotated Reactive CCOC(=O)C(=O)/C=C(\C)Nc1c(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(SC)[nH]c1=O ZINC000102954488 KC Annotated Mild CCOC(=O)C(=O)/C=C(\C)Nc1c(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(SC)[nH]c1=O ZINC000102954490 KC 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)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000102960647 KC Annotated Clean O=c1c(OS(=O)(=O)O)c(-c2ccc(OS(=O)(=O)O)cc2OS(=O)(=O)O)oc2ccc(OS(=O)(=O)O)cc12 ZINC000103002682 KC Annotated Anodyne O=c1c(OS(=O)(=O)O)c(-c2ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c2)oc2cc(OS(=O)(=O)O)ccc12 ZINC000103002687 KC Annotated Anodyne CO[C@@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(O)C(=O)O[C@@]5(C)[C@H]6C[C@]7(C)[C@@H](CO[C@]8(O[C@]45[C@@H]7C8=O)[C@@H]3C[C@H]3O[C@]32C1)C(=O)O6 ZINC000103014009 KC Annotated Anodyne CO[C@@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(O)C(=O)O[C@@]5(C)[C@H]6C[C@]7(C)[C@@H](CO[C@]8(O[C@]45[C@H]7C8=O)[C@@H]3C[C@H]3O[C@]32C1)C(=O)O6 ZINC000103014011 KC Annotated Anodyne COC(=O)CN1C(=O)[C@@]2(C(=O)OC)O[C@@]1(c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000103016080 KC Annotated Bother COC(=O)CN1C(=O)[C@@]2(C(=O)OC)O[C@@]1(c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000103016082 KC Annotated Anodyne C[C@@H](O)[C@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@@]5(C)CC[C@]4(COC(=O)[C@H]4O[C@]4(C)[C@@H](O)CO1)[C@]2(C)[C@]31CO1 ZINC000103109629 KC Annotated Anodyne O=C(O)[C@H](Cc1ccccc1)/N=C1/c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21 ZINC000103131507 KC Annotated Mild O=C(O)[C@@H](Cc1ccccc1)/N=C1/c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21 ZINC000103131511 KC Annotated Mild O=C(O)[C@H](Cc1ccccc1)/N=C1/c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21 ZINC000103131513 KC Annotated Mild O=C(O)[C@@H](Cc1ccccc1)/N=C1/c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21 ZINC000103131515 KC Annotated Mild CC(C)C[C@H](/N=C1/c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21)C(=O)O ZINC000103131519 KC Annotated Mild CC(C)C[C@@H](/N=C1/c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21)C(=O)O ZINC000103131521 KC Annotated Mild CC(C)C[C@H](/N=C1/c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21)C(=O)O ZINC000103131523 KC Annotated Mild CC(C)C[C@@H](/N=C1/c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21)C(=O)O ZINC000103131526 KC Annotated Mild CC[C@H](C)[C@H](/N=C1/c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21)C(=O)O ZINC000103132338 KC Annotated Mild CC[C@H](C)[C@@H](/N=C1/c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21)C(=O)O ZINC000103132342 KC Annotated Mild C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@](c5ccccc5)(O[C@@H]1[C@@H]3[C@H](O)[C@](O)(CO)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@H]14)O2 ZINC000103147322 KC Annotated Mild CN1CCN(Cc2c(O)on[n+]2-c2ccc(Cc3ccc(-[n+]4noc(O)c4CN4CCN(C)CC4)cc3)cc2)CC1 ZINC000103191096 KC Annotated Anodyne CC(=O)N1CCN(Cc2c(O)on[n+]2-c2ccc(Cc3ccc(-[n+]4noc(O)c4CN4CCN(C(C)=O)CC4)cc3)cc2)CC1 ZINC000103191103 KC Annotated Anodyne Oc1on[n+](-c2ccc(Cc3ccc(-[n+]4noc(O)c4CN4CCOCC4)cc3)cc2)c1CN1CCOCC1 ZINC000103194423 KC Annotated Anodyne COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@](O)([C@H]([C@H](OC)[C@H]13)[C@H]4N(C)C2)[C@H]5[C@H]6OC(=O)c1ccccc1 ZINC000103198634 KC Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[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 ZINC000103216308 KC Annotated Anodyne COc1cc(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)ccc1O ZINC000103239043 KC 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)cc1O ZINC000103239045 KC Annotated Anodyne COc1cc(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)cc(OC)c1O ZINC000103239051 KC Annotated Anodyne Cc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1 ZINC000103240171 KC Annotated Anodyne C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[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 ZINC000103241326 KC Annotated Anodyne CN(CCCNc1c(NCCC[N+](C)(C)C)c(=O)c1=O)CCCNc1c(NCCC[N+](C)(C)C)c(=O)c1=O ZINC000103244142 KC 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](NC(=O)[C@H](C)N)[C@H](O)[C@H](C)O1 ZINC000103250314 KC Annotated Clean C=CC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CCN(CCOCCOCCOCCO)CC3)nc2OC)n1 ZINC000103254913 KC Annotated Anodyne C=CC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OCCOCCOCCOCCO)n1 ZINC000103254917 KC 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]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)c2csc1n2 ZINC000103267992 KC Annotated Anodyne COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000103269504 KC Annotated Mild COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000103269506 KC 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](N)[C@H](O)[C@H](C)O1 ZINC000103289582 KC 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](N)[C@H](O)[C@H](C)O1 ZINC000103289584 KC Annotated Clean CN/C1=N/CC#C[C@@H]2C[C@H]3CCCCC(=O)[C@]4(O)C[C@@]35C(=C4C(=O)O)C[C@@H]2[C@@]52CN1C=C[C@@H]2CNCCO ZINC000103524517 KC Annotated Mild in-vitro biogenic CNCCNC(=N)N1C=C[C@@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@H]3CCCCC(=O)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1 ZINC000103524569 KC 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)(COC)C(C(=O)O)=C3C1 ZINC000103524655 KC Annotated Anodyne in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3cc4c(nccc14)NC[C@@H](O)C/C=C1/C=C[C@@]4(O3)O[C@]1(CO)[C@@H](O)[C@H](O)[C@H]4O)C2=O ZINC000103526213 KC Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3c4c5c(nccc15)NC[C@@H](O)C/C=C/[C@]1(CO)O[C@@](CC4)(O3)[C@H](O)[C@@H](O)[C@@H]1O)C2=O ZINC000103526219 KC Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3cc4c(nccc14)NC[C@@H](O)CC[C@@H]1C=C[C@]4(O)[C@H](O)[C@@]1(CO)O[C@@H](O3)[C@@H]4O)C2=O ZINC000103526228 KC Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3cc4c(nccc14)NC[C@@H](O)C/C=C/[C@]1(CO)O[C@@H](O3)[C@H](O)[C@@H](O)[C@@H]1O)C2=O ZINC000103526243 KC Annotated Clean in-vitro biogenic COc1ccc(-[c-]2c[o+]c3cc(O[C@@H]4O[C@H](C(=O)O)[C@]5(C=c6[cH-]cnc6=CO5)[C@H](O)[C@H]4O)ccc3c2=O)cc1 ZINC000103526930 KC Annotated Anodyne in-vitro biogenic NC(N)=N[C@@H]1/C=C/OC[C@@H]2O[C@H](Oc3c(O)c4c(c(CCc5ccccc5)c31)C(=O)c1ccccc1C4=O)[C@@H](O)[C@H](O)[C@H]2O ZINC000103527495 KC Annotated Mild in-vitro biogenic NC(N)=N[C@@H]1CCOC2(CCCC2)[C@@H]2O[C@H](Oc3c1cc1c(c3O)C(=O)c3ccccc3C1=O)[C@@H](O)[C@H](O)[C@H]2O ZINC000103527511 KC Annotated Mild in-vitro biogenic NC(N)=N[C@@H]1CCOC2(CCCCC2)[C@@H]2O[C@H](Oc3c1cc1c(c3O)C(=O)c3ccccc3C1=O)[C@@H](O)[C@H](O)[C@H]2O ZINC000103527520 KC Annotated Mild 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)(C)O)C3 ZINC000103528546 KC Annotated Anodyne 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(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 ZINC000103528565 KC Annotated Reactive in-vitro biogenic CCCOc1c2c(c(CO)c3c1/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 ZINC000103528577 KC 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)CCCCO)O3)O1 ZINC000103528663 KC 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)(C)O)O3)O1 ZINC000103528669 KC 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)CCCO)O3)O1 ZINC000103528681 KC Annotated Anodyne in-vitro biogenic CNCCOc1ccc(-c2[cH-]c(=O)c3c(O)c(OC)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 ZINC000103543806 KC Annotated Mild in-vitro biogenic COc1ccc(-c2[cH-]c(=O)c3c(O)c(OCO)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 ZINC000103544102 KC Annotated Mild in-vitro biogenic CNCCOc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)cc2[o+]c(-c3ccc(OCC[C+]4C=CC(N)=N4)cc3)[cH-]c(=O)c2c1O ZINC000103544140 KC Annotated Mild in-vitro biogenic COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)cc2[o+]c(-c3ccc(OCC[C+]4C=CC(N)=N4)cc3)[cH-]c(=O)c2c1O ZINC000103544218 KC 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@](O)(CC5=NC=N[CH+]5)[C@@H](O)[C@H]4O)cc3[o+]2)cc1 ZINC000103544252 KC Annotated Mild in-vitro biogenic C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=C[C@]23CCC[C@@H]2/C=C/OC[C@H]2O[C@@H](O[C@@H]13)[C@H](O)[C@@H](O)[C@@]21C=c2[cH-]cnc2=CO1 ZINC000103547902 KC Annotated Mild in-vitro biogenic 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]4C[C@H]2O[C@@]23CC=CC(=O)[C@]13C ZINC000103554058 KC Annotated Mild in-vitro biogenic CC(=O)O[C@H]1C[C@@]2(O)[C@@H](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 ZINC000103556984 KC Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@@]2(CO2)[C@H]2[C@](C)([C@H]1OC(C)=O)[C@]1(OC(C)=O)C=CC(CO)=C[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@]21OC(C)=O ZINC000103559755 KC Annotated Anodyne in-vitro biogenic C[C@@H]1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@@]3(O)O[C@@]14[C@@]2(C)OC(=O)[C@@]4(O)CC[C@H]1[C@H]3[C@H](O)C=C2C=CCC(=O)[C@@]21C ZINC000103566525 KC Annotated Anodyne in-vitro biogenic CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@@]321 ZINC000103568616 KC Annotated Anodyne in-vitro biogenic C[C@@H]1N[C@H](CC[C@H](O)CCCCCC[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 ZINC000103572561 KC Annotated Mild 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)[C@@H]([N+]2=CC=N[CH+]2)C[C@H]1O ZINC000103572582 KC Annotated Mild in-vitro biogenic CC[C@H](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)OC)OC[C@@]23[C@@H]14 ZINC000103578055 KC Annotated Mild 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]4C[C@H]2O[C@]24CC=CC(=O)[C@]14C)C(=O)O[C@@]35C ZINC000103580368 KC Annotated Mild in-vitro biogenic CCOC(=O)CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)/C(=N\NC(=O)OCc1ccc(OC)cc1)C[C@@H](O)[C@H]3O ZINC000103854390 KC Annotated Reactive CCOC(=O)CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)/C(=N\NC(=O)OCc1ccccc1)C[C@@H](O)[C@H]3O ZINC000103854401 KC Annotated Reactive OC[C@]1(O)CO[C@H](OC[C@H]2O[C@@H](O[C@@H](CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O ZINC000103884401 KC Annotated Anodyne OC[C@]1(O)CO[C@H](OC[C@H]2O[C@@H](O[C@H](CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O ZINC000103884405 KC 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](C)O1 ZINC000103940463 KC Annotated Clean 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@H]42 ZINC000103942193 KC 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)[C@@H](O)C[C@@]4(COC(=O)[C@@H]1O)[C@@]2(C)[C@@]31CO1 ZINC000103942288 KC 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)[C@@H](O)C[C@@]4(COC(=O)[C@@H]1O)[C@@]2(C)[C@@]31CO1 ZINC000103942291 KC 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)[C@@H](O)C[C@@]4(COC(=O)[C@@H]1O)[C@@]2(C)[C@@]31CO1 ZINC000103942294 KC Annotated Anodyne CO[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 ZINC000103942438 KC Annotated Clean C[C@H]1C(=O)O[C@@H]2C[C@]1(C)[C@@H]1C(=O)[C@@]3(O)O[C@]14[C@@](O)(CC[C@@H]1[C@@H]3[C@@H](O)C=C3C=CCC(=O)[C@]31C)C(=O)O[C@]24C ZINC000104363471 KC Annotated Anodyne in-man O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4[C@H]3[C@@H]3C(=O)N(CN5CCSCC5)C(=O)[C@@H]34)[C@H]2C(=O)N1CN1CCSCC1 ZINC000104371373 KC Annotated Anodyne CC[C@](C)(OC(C)=O)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](O)[C@@H](O)[C@]4(C)OC[C@]32[C@H]14 ZINC000104371483 KC Annotated Mild in-man CC[C@@](C)(OC(C)=O)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](O)[C@@H](O)[C@]4(C)OC[C@]32[C@H]14 ZINC000104371486 KC Annotated Mild in-man CC[C@](C)(OC(C)=O)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](O)[C@@H](O)[C@]4(C)OC[C@]32[C@H]14 ZINC000104371492 KC Annotated Mild in-man CC[C@@](C)(OC(C)=O)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](O)[C@@H](O)[C@]4(C)OC[C@]32[C@H]14 ZINC000104371497 KC Annotated Mild in-man O=C1C[C@@]2(CO)[C@H]3CC[C@@H]4C[C@]3(CC[C@H]2c2ccoc21)C[C@@]4(O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000104371827 KC Annotated Anodyne in-man O=C1C[C@]2(CO)[C@H](CC[C@]34C[C@@H](CC[C@@H]32)[C@](O)(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C4)c2ccoc21 ZINC000104371829 KC Annotated Anodyne in-man C[C@]12C(=O)C[C@@H](O)C=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@]16O[C@@]23[C@@H]5C6=O)C(=O)O4 ZINC000104378697 KC Annotated Anodyne in-man 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]4C=CC2=C[C@H](O)CC(=O)[C@@]21C)C(=O)O[C@]35C ZINC000104378701 KC Annotated Anodyne in-man 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]4C=CC2=C[C@H](O)CC(=O)[C@@]21C)C(=O)O[C@]35C ZINC000104378704 KC Annotated Anodyne in-man CCc1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000104942682 KC Annotated Mild CCc1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)N[C@@H]2CCCCNC2=O)cs1 ZINC000104942686 KC Annotated Mild CCc1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000104942690 KC Annotated Mild CCc1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)N[C@H]2CCCCNC2=O)cs1 ZINC000104942695 KC Annotated Mild CCc1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCCCN2CCN(C)CC2)cs1 ZINC000104942894 KC Annotated Mild CCc1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NCCCN2CCN(C)CC2)cs1 ZINC000104942897 KC Annotated Mild CCc1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000104942901 KC Annotated Mild CCc1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCOCCN2CCNCC2)cs1 ZINC000104942904 KC Annotated Mild CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCN(CCN)CCO)cs1 ZINC000104943704 KC Annotated Anodyne CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCN(CCN)CCO)cs1 ZINC000104943708 KC Annotated Anodyne Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000104958933 KC Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000104958934 KC Annotated Mild CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN(CCN)CCO ZINC000104959322 KC Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN(CCN)CCO ZINC000104959324 KC Annotated Bother COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCN(CCN)CCO)cs2)c1 ZINC000104959488 KC Annotated Anodyne COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCN(CCN)CCO)cs2)c1 ZINC000104959490 KC Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN(CCN)CCO ZINC000104959605 KC Annotated Bother CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN(CCN)CCO ZINC000104959608 KC Annotated Bother CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000104959901 KC Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCCCN1CCN(C)CC1 ZINC000104959904 KC Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCOCCN1CCNCC1 ZINC000104959906 KC Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCOCCN1CCNCC1 ZINC000104959908 KC Annotated Anodyne Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(=O)NCNc3ccc(C(N)=O)cn3)=C(O)[C@H](N(C)C)[C@H]1C2 ZINC000105080342 KC Annotated Mild Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(=O)NCNc3ccc(C(N)=O)cn3)=C(O)[C@H](N(C)C)[C@@H]1C2 ZINC000105080348 KC Annotated Mild COC(=O)[C@@H]1c2cc3c(c(O)c2CC[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 ZINC000105171884 KC Annotated Clean COC(=O)[C@H]1c2cc3c(c(O)c2CC[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 ZINC000105171887 KC Annotated Clean COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)CC(=O)OC)C3 ZINC000105228181 KC Annotated Anodyne CCOC(=O)C(=O)N1CCc2c(c(O)nc3c2c(CCCOC)nn3CC(=O)NCCCN2CCCC2=O)C1 ZINC000105228859 KC Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)CCC(=O)OC)C3 ZINC000105228871 KC Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)CCC(=O)OC)C3 ZINC000105229034 KC Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)N1CCOCC1)C3 ZINC000105229227 KC Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2nc(O)c3c(c12)CCN(C(=O)N1CCOCC1)C3 ZINC000105229397 KC Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2nc(O)c3c(c12)CCN(C(=O)COC(C)=O)C3 ZINC000105229920 KC Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]2[C@H](C(C)=O)[C@@]2(OCO[C@@]25C[C@@H](OC)[C@@H]2C[C@]3(O)[C@]5(O)[C@H]2OC)[C@H]14 ZINC000105320145 KC Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]2[C@H](C(C)=O)[C@@]2(OCO[C@@]25C[C@@H](OC)[C@@H]2C[C@]3(O)[C@]5(O)[C@H]2OC)[C@H]14 ZINC000105320150 KC 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 ZINC000105386836 KC 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 ZINC000105386840 KC 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 ZINC000105386845 KC 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 ZINC000105386848 KC Annotated Mild CCC[C@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]2O)N(C)C1 ZINC000105472814 KC Annotated Reactive CCC[C@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]2O)N(C)C1 ZINC000105472817 KC Annotated Reactive CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](N2C(=O)/C(=N\NC(N)=S)c3cc(Br)ccc32)[C@@H]1OC(C)=O ZINC000105504748 KC Annotated Mild CCCCCCCCO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O ZINC000105522158 KC Annotated Mild CCCCCCCCO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O ZINC000105522161 KC Annotated Mild COC(=O)CN(CC(=O)NCCNC(=O)OC(C)(C)C)[C@H]1CCCC[C@H]1N(CC(=O)OC)CC(=O)OC ZINC000105527218 KC Annotated Anodyne COC(=O)CN(CC(=O)NCCCBr)[C@H]1CCCC[C@H]1N(CC(=O)OC)CC(=O)OC ZINC000105527225 KC Annotated Reactive COC(=O)CN(CC(=O)NCCCBr)[C@@H]1CCCC[C@H]1N(CC(=O)OC)CC(=O)OC ZINC000105527229 KC Annotated Reactive COc1cc(C(=O)O[C@@H](C(=O)N/C(C(=O)NCC(C)=O)=C2\[C@@H](OC(C)=O)[C@H](O)[C@@H]3CN23)[C@]2(C)CO2)c2cccc(C)c2c1 ZINC000105556793 KC Annotated Anodyne CC(=O)O[C@H]1[C@]2(OC(C)=O)C[C@]34SS[C@@](CO)(C(=O)N3[C@@H]2C[C@@]12O[C@H](C)C(C)(C)C2=O)N(C)C4=O ZINC000105576134 KC Annotated Reactive investigational 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)O)OC[C@@]23[C@@H]14 ZINC000105579736 KC Annotated Mild C/C(=C\CC[C@H](C)CCO)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@H]3CC[C@](C)(O)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000107434510 KC Annotated Anodyne O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCN3CCOCC3)ccc(NCCNCCN3CCOCC3)c21 ZINC000111469320 KC Annotated Clean CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@]2(O)[C@@H]4CN5C[C@@H](C)CC[C@H]5[C@@](C)(O)[C@@]4(O)[C@@H](O)C[C@@]32O)[C@@H]1O ZINC000111853393 KC Annotated Anodyne COc1ccc([C@H]2OC(=O)[C@@](O)(Cc3ccc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)cc1OC ZINC000114357259 KC Annotated Anodyne CCC[C@H]1C[C@H](C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)N(C)C1 ZINC000011615968 KC 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](O)[C@@H](C)O1 ZINC000011616198 KC Annotated Clean CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000011678081 KC Annotated Clean CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000011678088 KC Annotated Clean CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000011678097 KC Annotated Clean CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000011678102 KC Annotated Clean CO[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 ZINC000011681161 KC Annotated Clean CO[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 ZINC000011681164 KC Annotated Clean CO[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 ZINC000011681166 KC Annotated Clean CO[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 ZINC000011681170 KC Annotated Clean C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)C(C)=C1CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)Cc4ccc(O)cc4)[C@H]3O)[C@@H]12 ZINC000115035025 KC Annotated Mild C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)C(C)=C1CC=C(CO[C@@H]3O[C@H](CO)[C@@H](OC(=O)Cc4ccc(O)cc4)[C@H](O)[C@H]3O)[C@@H]12 ZINC000115035240 KC Annotated Mild CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](COS(N)(=O)=O)C4)n3)cc2)CC1 ZINC000115623172 KC Annotated Anodyne Cn1cnc2cc(-c3ccc(N4CCN(CCS(C)(=O)=O)CC4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O ZINC000115624740 KC Annotated Anodyne Cn1cnc2cc(-c3ccc(S(=O)(=O)CCN4CCOCC4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O ZINC000115625980 KC Annotated Anodyne CC(C)c1cc(-c2nn(C(=O)CN)c(=O)n2-c2ccc3c(ccn3C)c2)c(OC(=O)CN)cc1OC(=O)CN ZINC000115809592 KC Annotated Anodyne Nc1noc2cc(NC(=O)[C@H](O)[C@H]3OCCN(c4ccc(F)c(C(=O)N5CCOCC5)c4)C3=O)c(F)cc12 ZINC000116185123 KC Annotated Anodyne CCCCCCCCC/C=C/C=C/C(=O)NCC(=O)N[C@H]1[C@@H]([C@@H](O)CO)O[C@H](Nc2ncnc3nc[nH]c23)[C@H](O)[C@@H]1O ZINC000116768317 KC Annotated Mild CCCCCCCCC/C=C/C=C/C(=O)NCC(=O)N[C@@H]1[C@@H]([C@@H](O)CO)O[C@H](Nc2ncnc3nc[nH]c23)[C@H](O)[C@@H]1O ZINC000116768320 KC Annotated Mild CCCCCCCCC/C=C/C=C/C(=O)NCC(=O)N[C@H]1[C@@H]([C@@H](O)CO)O[C@H](Nc2ncnc3nc[nH]c23)[C@H](O)[C@H]1O ZINC000116768323 KC Annotated Mild CCCCCCCCC/C=C/C=C/C(=O)NCC(=O)N[C@@H]1[C@@H]([C@@H](O)CO)O[C@H](Nc2ncnc3nc[nH]c23)[C@H](O)[C@H]1O ZINC000116768324 KC Annotated Mild N=C1NCc2cc(NC(=O)[C@H](O)[C@H]3OCCN(c4ccc(F)c(C(=O)N5CCOCC5)c4)C3=O)ccc21 ZINC000117620284 KC Annotated Anodyne N=C1NCc2cc(NC(=O)[C@@H](O)[C@H]3OCCN(c4ccc(F)c(C(=O)N5CCOCC5)c4)C3=O)ccc21 ZINC000117621111 KC Annotated Anodyne Nc1noc2cc(NC(=O)[C@@H](O)[C@H]3OCCN(c4ccc(F)c(C(=O)N5CCOCC5)c4)C3=O)c(F)cc12 ZINC000117621655 KC Annotated Anodyne C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)[C@@H](O)CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@@H]1C[C@@](C)(O)[C@@](C)(O)C(=O)O1 ZINC000118937292 KC Annotated Anodyne in-man endogenous C[C@@](O)([C@@H]1C[C@@](C)(O)[C@@](C)(O)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45[C@@H](O)[C@@H](O)CC(=O)[C@]5(C)[C@H]3CC[C@@]21C ZINC000118937293 KC Annotated Anodyne in-man endogenous C[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)[C@@H](O)CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@@H]1C[C@@](C)(O)[C@@](C)(O)C(=O)O1 ZINC000118937294 KC Annotated Anodyne in-man endogenous C[C@@](O)([C@@H]1C[C@@](C)(O)[C@@](C)(O)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@@]45[C@@H](O)[C@@H](O)CC(=O)[C@]5(C)[C@H]3CC[C@@]21C ZINC000118937295 KC Annotated Anodyne in-man endogenous C/C(C[C@H](O)[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)=C(\C)C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000118937356 KC Annotated Anodyne in-man endogenous C/C(C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)=C(\C)C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000118937357 KC Annotated Anodyne in-man endogenous C/C(C[C@@H](O)[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)=C(\C)C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000118937358 KC Annotated Anodyne in-man endogenous C/C(C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)=C(\C)C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000118937359 KC 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@@H]6CC(=O)[C@](C)([C@H]4CC[C@@]32C)[C@@]5(O)[C@@H]6O)C1 ZINC000118937404 KC 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@@H]6CC(=O)[C@](C)([C@H]4CC[C@@]32C)[C@@]5(O)[C@@H]6O)C1 ZINC000118937405 KC 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@@H]6CC(=O)[C@](C)([C@H]4CC[C@@]32C)[C@@]5(O)[C@@H]6O)C1 ZINC000118937406 KC 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@@H]6CC(=O)[C@](C)([C@H]4CC[C@@]32C)[C@@]5(O)[C@@H]6O)C1 ZINC000118937407 KC Annotated Anodyne in-man endogenous CC1=C(C)[C@@H](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)OC1=O ZINC000118937420 KC Annotated Reactive in-man endogenous CC1=C(C)[C@@H](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)OC1=O ZINC000118937421 KC Annotated Reactive in-man endogenous CC1=C(C)[C@H](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)OC1=O ZINC000118937422 KC Annotated Reactive in-man endogenous CC1=C(C)[C@H](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)OC1=O ZINC000118937423 KC 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](O)[C@@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000118937451 KC 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](O)[C@@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000118937452 KC 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](O)[C@@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000118937453 KC 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](O)[C@@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000118937454 KC Annotated Mild in-man endogenous C[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)[C@@H](O)CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@](C)(O)[C@H]1C[C@@](C)(O)[C@@](C)(O)C(=O)O1 ZINC000119285002 KC Annotated Anodyne in-man C[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)[C@@H](O)CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@H]1C[C@@](C)(O)[C@@](C)(O)C(=O)O1 ZINC000119285120 KC Annotated Anodyne in-man C/C(C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)=C(\C)C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000119293337 KC Annotated Anodyne in-man C/C(C[C@@H](O)[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)=C(\C)C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000119293449 KC Annotated Anodyne in-man C/C(C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)=C(\C)C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000119293592 KC Annotated Anodyne in-man C/C(C[C@@H](O)[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)=C(\C)C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000119293687 KC 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@H]6CC(=O)[C@](C)([C@H]4CC[C@]23C)[C@]5(O)[C@H]6O)C1 ZINC000119306345 KC 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@H]6CC(=O)[C@](C)([C@H]4CC[C@]23C)[C@]5(O)[C@H]6O)C1 ZINC000119306490 KC 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@H]6CC(=O)[C@](C)([C@H]4CC[C@]23C)[C@]5(O)[C@H]6O)C1 ZINC000119306598 KC 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@H]6CC(=O)[C@](C)([C@H]4CC[C@]23C)[C@]5(O)[C@H]6O)C1 ZINC000119306702 KC Annotated Anodyne in-man CC1=C(C)[C@@H](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@]23C)OC1=O ZINC000119308360 KC Annotated Reactive in-man CC1=C(C)[C@@H](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@]23C)OC1=O ZINC000119308503 KC Annotated Reactive in-man CC1=C(C)[C@H](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@]23C)OC1=O ZINC000119308633 KC Annotated Reactive in-man CC1=C(C)[C@H](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@]23C)OC1=O ZINC000119308746 KC Annotated Reactive in-man CC(C)(C(N)=O)N(Cc1ccccc1)C(=O)CN(CCc1ccccc1)C(=O)CNCCCN=C(N)N ZINC000013489136 KC Annotated Mild N=C(N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CC(=O)O)NC(=O)C2CCN(c3ccncc3)CC2)c1 ZINC000013518276 KC Annotated Anodyne CN(C)[C@H]1[C@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)CC[C@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000013548064 KC Annotated Clean COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)NCCBr)C3=N1 ZINC000013656378 KC Annotated Reactive CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2n(n1)CCCN(CCC1CCNCC1)C2=O)C(=O)O ZINC000013762326 KC Annotated Anodyne N=C(N)NCC1CCC(C(=O)NCC(=O)N2CCN(CCc3ccccc3)C(=O)[C@@H]2CC(=O)O)CC1 ZINC000013777983 KC Annotated Anodyne Cc1ccc(NS(=O)(=O)N[C@@H](CNC(=O)C[C@@H]2CC(c3ccc(C(=N)N)cc3)=NO2)C(=O)O)cc1 ZINC000013796519 KC Annotated Anodyne Cc1ccc(NS(=O)(=O)N[C@@H](CNC(=O)C[C@H]2CC(c3ccc(C(=N)N)cc3)=NO2)C(=O)O)cc1 ZINC000013796523 KC Annotated Anodyne COc1ccc(C2C3(CO)C4N(C)C5C2(CO)C2N(C)C3C4(CO)C(c3ccc(OC)cc3)C52CO)cc1 ZINC000013802242 KC Annotated Anodyne CCC[C@H]1C[C@H](C(=O)N[C@@H]([C@@H]2O[C@@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)N(C)C1 ZINC000013827573 KC Annotated Reactive CCC[C@H]1C[C@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H]2O)N(C)C1 ZINC000013827576 KC Annotated Reactive CCC[C@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H]2O)N(C)C1 ZINC000013827579 KC Annotated Reactive CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2O)N(C)C1 ZINC000013829532 KC Annotated Reactive CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2O)N(C)C1 ZINC000013829536 KC Annotated Reactive CCC[C@@H]1C[C@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2O)N(C)C1 ZINC000013829538 KC Annotated Reactive NS(=O)(=O)c1cc(C(=O)NCCNC[C@H](O)COc2cccc3c2SCC(=O)N3)ccc1Cl ZINC000013861202 KC Annotated Anodyne CCCCS(=O)(=O)N[C@@H](CC#Cc1ccc2[nH]c(=O)n(CCC3CCNCC3)c(=O)c2c1)C(=O)O ZINC000013905913 KC Annotated Mild C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](O[C@@H]2OC=C(C=O)[C@@]3(O)CC[C@@H](C)[C@@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000135696730 KC Annotated Reactive C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](O[C@@H]2OC=C(C=O)[C@@]3(O)CC[C@@H](C)[C@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000135696758 KC Annotated Reactive 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)(O)C2=O)[C@@]43O ZINC000135722444 KC Annotated Mild CCCC(=O)O[C@@H]1[C@@H]2O[C@@H]2[C@]2(C)C(=O)[C@H]3C=C(C)[C@H]3[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@H]2[C@]1(C)O ZINC000135811644 KC 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)(O)C(=O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]2O[C@H]12 ZINC000135904472 KC Annotated Mild 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(C)C)NC(=O)[C@@H]2CCCN2C1=O ZINC000136285285 KC Annotated Mild 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](O)[C@@]4(O)[C@@H](O)CCC(=O)[C@]34C)[C@]12O ZINC000136388802 KC Annotated Anodyne COc1cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]4O)c(O)cc4c(=O)oc(c1O)c2c34 ZINC000136410980 KC Annotated Bother COc1c(O)cc2c(=O)oc3c(O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4OC(C)=O)cc4c(=O)oc1c2c34 ZINC000136411029 KC Annotated Bother 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]4C[C@@H]2O[C@@]24CC=CC(=O)[C@]14C)C(=O)O[C@@]35C ZINC000136452675 KC Annotated Mild CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)C[C@H](O)[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000136474780 KC Annotated Mild CS[C@@H](Cc1ccc(OCc2nc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3n2C)cc1)C(N)=O ZINC000136593695 KC Annotated Anodyne CS[C@H](Cc1ccc(OCc2nc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3n2C)cc1)C(N)=O ZINC000136593729 KC 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]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C ZINC000136595697 KC Annotated Mild C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@@]45OC(=O)[C@@H](CC[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CCC(=O)O ZINC000136607487 KC Annotated Anodyne C[C@@H](/C=C/[C@@H](O)[C@@H]1O[C@@H]2C[C@@H]1OC(=O)[C@@H]1O[C@H](C[C@H]1C)[C@H](O)[C@H](O)/C=C\C=C(/Cl)[C@H]2O)CC(=O)O ZINC000136660598 KC Annotated Anodyne COc1cc2c(cc1O)[C@H](c1cc(OC)c(O)c(OC)c1)[C@@H](CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](CO)C2 ZINC000136780458 KC Annotated Anodyne CO[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 ZINC000136799286 KC Annotated Clean 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](O)[C@H](OC(C)=O)[C@]12C ZINC000136821634 KC 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](O)[C@H](OC(C)=O)[C@]12C ZINC000136821678 KC Annotated Anodyne C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O ZINC000136824134 KC 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](O)[C@@]3(C)[C@@H](O)[C@H](O)C(=C1C)C2(C)C ZINC000136824691 KC Annotated Anodyne C=C(CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Oc2cc(C(C)=O)c(O)cc2[C@@H]1O ZINC000136833174 KC Annotated Mild C=C(CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Oc2cc(C(C)=O)c(O)cc2[C@H]1O ZINC000136833225 KC Annotated Mild CO[C@@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(O)C(=O)O[C@@]5(C)[C@H]6C[C@]7(C)[C@@H](CO[C@@]8(O[C@]45[C@H]7C8=O)[C@@H]3C[C@H]3O[C@]32C1)C(=O)O6 ZINC000136835935 KC Annotated Anodyne C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@H]1C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]1C ZINC000136844461 KC Annotated Anodyne COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)c1ccccc1)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 ZINC000136917922 KC Annotated Mild CCCCCCCCNC[C@H]1O[C@H](O[C@H]2O[C@H](CNCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000137028742 KC Annotated Mild C[C@H](CCCCCC[C@H](O)CCCCCCC(=O)NCCS(=O)(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000137036300 KC 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](O)C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC1 ZINC000137041979 KC Annotated Anodyne C=C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](OC(=O)/C(C)=C\C)C[C@@H]12 ZINC000137077035 KC Annotated Mild 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]1O ZINC000137087510 KC Annotated Anodyne CC1=C[C@@H](/C=C(\C)C(=O)N/C(N)=N/CCCCN=C(N)N)[C@@](C)(/C=C/C=C(\C)C(=O)N/C(N)=N/CCCCN=C(N)N)CC1 ZINC000137172628 KC Annotated Mild CC(=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 ZINC000137253386 KC Annotated Reactive CC(=O)O[C@H]1[C@]2(OC(C)=O)C[C@]34SS[C@@](CO)(C(=O)N3[C@@H]2C[C@@]12O[C@@H](C)C(C)(C)C2=O)N(C)C4=O ZINC000137281876 KC Annotated Reactive investigational CC1(C)CCC[C@]2(C)c3c(c(O)c(CO)c4c3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC4=O)CC[C@@H]12 ZINC000137332714 KC Annotated Anodyne CO[C@@]12C[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)[C@@H](O)CCC(=O)[C@]34CO)[C@@H]3CC[C@@](O)([C@H](C)[C@@H]([C@H]4OC(=O)C(C)=C4C)O1)[C@]32C ZINC000137400341 KC Annotated Anodyne CCCC[C@H](CC)CNC[C@H]1O[C@H](O[C@H]2O[C@H](CNC[C@H](CC)CCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000137514193 KC Annotated Anodyne CCCC[C@H](CC)CNC[C@H]1O[C@H](O[C@H]2O[C@H](CNC[C@@H](CC)CCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000137514274 KC 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)[C@H](O)C[C@H](OC(C)=O)[C@@]12C ZINC000137531274 KC Annotated Anodyne CC(=O)O[C@H]1C[C@H](O)[C@@](C)(O)[C@@H]2[C@H](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 ZINC000137531370 KC Annotated Anodyne C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)[C@H](O)[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000137550023 KC Annotated Anodyne CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[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]1C2=O ZINC000137550260 KC Annotated Clean investigational CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[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]1C2=O ZINC000137550338 KC Annotated Clean investigational CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[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]1C2=O ZINC000137550409 KC Annotated Clean investigational CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[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]1C2=O ZINC000137550489 KC Annotated Clean investigational C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@]3(O)[C@H](O)[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000137565828 KC Annotated Anodyne 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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)cc2)OC=C2C(=O)OCC[C@H]21 ZINC000138076870 KC Annotated Mild O=C(O)C[C@@H]1OC[C@H](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 ZINC000138082768 KC Annotated Clean C=C1C[C@H](OC(C)=O)[C@@H](O)[C@]2(C)[C@H]([C@@H](C)[C@@H](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 ZINC000138092545 KC Annotated Reactive CC1=C[C@@H]([C@H]2[C@H](C)C(=O)[C@@]3(C)CC[C@]45C[C@]67OC(=O)C[C@@]6(O)OC(C)(C)[C@@H]7C[C@H](O)[C@H]4C(=O)[C@@](O)(O5)[C@@H]23)OC1=O ZINC000138103836 KC Annotated Anodyne C[C@@H]1[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@]2(C)[C@H](C(=O)[C@@H](O)C[C@]2(O)CO)[C@@]1(C)[C@@H]1C[C@@]2(O)CCO[C@H]2O1 ZINC000138139408 KC Annotated Anodyne CCCC[C@@H](CC)CNC[C@H]1O[C@H](O[C@H]2O[C@H](CNC[C@H](CC)CCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000138216969 KC Annotated Anodyne COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(/C)C(C)(C)O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000138230502 KC Annotated Mild COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)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 ZINC000138254009 KC Annotated Mild CC(=O)O[C@H]1C[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(CO)\C=C/[C@H](OC(C)=O)[C@@]2(C)[C@H]1OC(C)=O)OC(=O)[C@@H]3C ZINC000138258872 KC 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](O)[C@H]1O ZINC000138295703 KC Annotated Clean C[C@@H](O)[C@H]1C(=O)N2[C@H](C(=O)O)[C@@H](COC(=O)c3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)C[C@H]12 ZINC000138332392 KC Annotated Anodyne investigational C[C@@H](O)[C@H]1C(=O)N2[C@H](C(=O)O)[C@H](COC(=O)c3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)C[C@H]12 ZINC000138332532 KC Annotated Anodyne investigational COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc(CCCO)cc2OC)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000138365251 KC Annotated Anodyne COC(=O)c1c(O[C@H]2CC[C@H](O)[C@H](C)O2)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O ZINC000138370824 KC Annotated Mild C=C[C@@](C)(O)CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)OC)[C@H]3C[C@H](O)[C@H](C)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000138372102 KC Annotated Mild 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]2C[C@@H](O)[C@@H]4C3=O ZINC000138396688 KC Annotated Anodyne CCOC(=O)C[C@H]1OC(C)(C)C2=C1C[C@]13CC[C@]4(C)C(=O)[C@](C)(O)[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 ZINC000138457729 KC Annotated Anodyne CC1=C2[C@@]3(CC1)[C@@H](OC(=O)c1ccccc1)[C@@H]1[C@](O)(CO)[C@@H](O)C[C@H](O)[C@@]1(C)[C@]2(O)C(=O)OC3(C)C ZINC000138491674 KC Annotated Anodyne C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[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 ZINC000138535974 KC Annotated Anodyne CC1=C(CO)C[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)OC1=O ZINC000138615188 KC Annotated Mild COc1cc(C(=O)O[C@@H](C(=O)N/C(C(=O)N/C(=C\O)C(C)=O)=C2\[C@@H](OC(C)=O)[C@H](O)[C@@H]3CN23)[C@]2(C)CO2)c2cccc(C)c2c1 ZINC000138719191 KC Annotated Mild COC(=O)C1=CC(=O)C[C@H]2[C@]3(C)C[C@@H](c4ccoc4)OC(=O)C3=C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]12C ZINC000138809082 KC Annotated Mild 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)C[C@H](O)[C@H](OC(C)=O)[C@@]12C ZINC000138841210 KC Annotated Anodyne CCOc1cc(O)cc2c1C[C@@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C1=C2c1cc(O)c(O)c(O)c13 ZINC000138871834 KC 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)CO)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl ZINC000138902253 KC Annotated Reactive COc1cc2ccc1OC[C@H]1O[C@@H](OC[C@@H]3[C@@H]2O[C@H](c2ccc4c(c2)OCO4)[C@H]3CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000138910113 KC Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)OC=C2C(=O)OCC[C@H]21 ZINC000139042631 KC Annotated Mild CCCCOC(=O)[C@@H]1CCCN1[P@@](=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)Oc1ccc(OC)cc1 ZINC000139141331 KC Annotated Anodyne CCCCOC(=O)[C@@H]1CCCN1[P@](=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)Oc1ccc(OC)cc1 ZINC000139141472 KC 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@](C)(O)[C@H](OC(C)=O)[C@@H]1O[C@@H]12 ZINC000139266956 KC Annotated Reactive 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)O)[C@H]1Cc1nc(C(=O)O)cc2c1[nH]c1ccccc12 ZINC000139389727 KC Annotated Mild 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(=O)CO)C3)C2=O ZINC000139424203 KC Annotated Clean CC(=O)OC/C1=C/[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]2C1 ZINC000139622062 KC Annotated Mild CC(=O)O[C@@H]1[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@H](C3)[C@@]1(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000139645703 KC Annotated Anodyne CC[C@@H](/C=C(/C)[C@H]1C[C@H](OC)C[C@@H](O)C(C)(C)[C@]2(O)O[C@@H](C[C@H](OC)[C@@H]2O)C[C@H](OC)[C@@H](O)C(=O)O1)CO ZINC000014127890 KC Annotated Anodyne in-vitro CCCCCCCCC/C=C/C=C/C(=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 ZINC000014263123 KC Annotated Mild C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@H](N)[C@@H]1O ZINC000014263834 KC Annotated Clean in-vitro C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ccnc(NCCO)n5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000140147038 KC Annotated Anodyne COc1ccc2c(c1OC)[C@@H]([C@H](O)[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)N(C)c1c-2ccc2cc3c(cc12)OCO3 ZINC000140173712 KC Annotated Anodyne CCCC(=O)O[C@H]1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](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 ZINC000140193283 KC Annotated Anodyne N[C@@H](Cc1cc(O)c(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 ZINC000140201118 KC Annotated Clean C=C[C@@H]1[C@@H]2C=C3c4[nH]c5ccccc5c4CCN3C(=O)C2=C(O)O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000140248118 KC 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](O)[C@@H]3O[C@@H]3[C@]2(C)[C@H](OC(C)=O)[C@@H]2O[C@H]12 ZINC000140324697 KC Annotated Mild C[C@@H]1O[C@@H](Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)[C@H](O)[C@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 ZINC000140327877 KC Annotated Clean C[C@@H]1CC[C@@]2(C)C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C[C@H](O)C[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1 ZINC000140442303 KC Annotated Anodyne NC1=N[C@H]([C@@H]2[C@@H](c3cnc(N)[nH]3)[C@H](CNC(=O)c3ccc[nH]3)[C@H]2CNC(=O)c2cc(Br)c[nH]2)C(=O)N1 ZINC000140456696 KC 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@@H](C)[C@@H](OC(C)=O)[C@@H]3O[C@@H]3[C@]2(C)[C@H](O)[C@@H]2O[C@H]12 ZINC000140500100 KC Annotated Mild 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)CO)[C@H]1[C@](C)(OC(C)=O)C(=O)C=C[C@]21C ZINC000140603548 KC Annotated Reactive 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@@]3(C(C)(C)O)[C@@H](O)[C@@H]2[C@@H]1CO ZINC000140621079 KC Annotated Anodyne COc1cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4O)c(O)cc4c(=O)oc(c1O)c2c34 ZINC000140622505 KC Annotated Bother 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](O)C=C[C@]2(C)[C@H]1OC(C)=O ZINC000140753847 KC Annotated Anodyne CC1(C)O[C@@H]2CC(=O)O[C@@]23C[C@]24CC[C@]5(C)C(=O)[C@](C)(O)[C@H]6[C@@H]5[C@](O[C@H]5[C@@H]6OC(=O)[C@]5(C)O)(O2)C(=O)C4=CC[C@@H]13 ZINC000140762945 KC Annotated Mild C[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5O[C@@](C)(CO)[C@@H]6[C@@H](O)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 ZINC000140933003 KC Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)[C@@H](O)[C@H](O)C2=C(C)[C@@H](O)C[C@]21C(C)(C)O ZINC000141497420 KC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)NCc5ccnn5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000141778859 KC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)N5CCOCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142157936 KC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(nc4c(C(=O)N5CC(F)(F)C5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142171430 KC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)N5CC(F)(F)C5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142221058 KC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(nc4c(-c5ccc(C(N)=O)nc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142224504 KC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(-n5cc(C(=O)N(C)C)cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142233586 KC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)NCc5ccn(C)n5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000142311450 KC Annotated Anodyne CC(=O)O[C@H]1C(=O)O[C@@]2(C)C=C[C@]3(O)O[C@H]4[C@@H]([C@@](C)(O)[C@@]56O[C@@H]5C[C@@H](c5ccoc5)[C@]6(C)[C@H]4O)[C@]3(C)[C@@]12O ZINC000142709784 KC Annotated Anodyne CC(=O)O[C@H]1C(=O)O[C@@]2(C)C=C[C@]3(O)O[C@@H]4C(=O)[C@@]5(C)[C@H](c6ccoc6)C[C@H]6O[C@]65[C@](C)(O)[C@H]4[C@]3(C)[C@@]12O ZINC000142710014 KC Annotated Anodyne CNC(=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 ZINC000142802854 KC 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@@](C)(O)[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 ZINC000142959782 KC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)NC5CCOCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000143003200 KC Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000143097901 KC Annotated Clean CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CCOC2=O)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@H]12 ZINC000143214580 KC Annotated Anodyne CC(=O)O[C@@H]1C/C(C)=C\[C@@H]2OC(=O)[C@@](C)(O)[C@@]2(O)[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 ZINC000143295344 KC Annotated Anodyne CC[C@H](C)C(=O)N1CCCNC(=O)C[C@@H](c2ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2)NCC[C@@H](OC(C)=O)C1 ZINC000143319434 KC Annotated Anodyne COc1ccc2c(c1)N(CC=C(C)C)C(=O)[C@]21[C@H](C=C(C)C)N2C(=O)[C@]3(O)CCCN3C(=O)[C@]2(O)[C@H]1O ZINC000143338539 KC Annotated Anodyne CC(=O)N1CCN(c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)CC1 ZINC000143386719 KC Annotated Anodyne CCCCCCCCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000143530207 KC Annotated Mild COC[C@H]1CC[C@@H]2C1=C[C@]1(C)C(=C(C(C)C)C[C@@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C ZINC000143676127 KC Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)CCN1CCOCC1 ZINC000143946348 KC Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)CCN1CCOCC1 ZINC000143946557 KC Annotated Anodyne CC(C)(O)Cn1ccc(-c2ccc3sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1=O ZINC000143947902 KC Annotated Anodyne CC(C)(O)Cn1ccc(-c2ccc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1=O ZINC000143948158 KC Annotated Anodyne CC(C)(O)Cn1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1=O ZINC000143956608 KC Annotated Anodyne CC(C)(O)Cn1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1=O ZINC000143956757 KC Annotated Anodyne COc1cc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c(F)cn1 ZINC000143968846 KC Annotated Anodyne COc1cc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c(F)cn1 ZINC000143969036 KC Annotated Anodyne CN(C)S(=O)(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000143972273 KC Annotated Anodyne CN(C)S(=O)(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000143972492 KC Annotated Anodyne CC1(O)CN(C(=O)c2ccc(-c3ccc4sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc4c3)cc2)C1 ZINC000143974691 KC Annotated Anodyne CC1(O)CN(C(=O)c2ccc(-c3ccc4sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc4c3)cc2)C1 ZINC000143974893 KC Annotated Anodyne COCCn1cc(-c2ccc3sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cn1 ZINC000143991587 KC Annotated Anodyne COCCn1cc(-c2ccc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cn1 ZINC000143991794 KC Annotated Anodyne COc1nccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c1F ZINC000144036653 KC Annotated Anodyne COc1nccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c1F ZINC000144036863 KC Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000144081031 KC Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000144081248 KC Annotated Anodyne CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)cc2)C1 ZINC000144096789 KC Annotated Anodyne CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)cc2)C1 ZINC000144096992 KC Annotated Anodyne CC(C)(O)Cn1cc(-c2ccc3sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)ccc1=O ZINC000144127739 KC Annotated Anodyne CC(C)(O)Cn1cc(-c2ccc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)ccc1=O ZINC000144127935 KC Annotated Anodyne CC(C)(O)Cn1cc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)ccc1=O ZINC000144227391 KC Annotated Anodyne CC(C)(O)Cn1cc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)ccc1=O ZINC000144227613 KC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1 ZINC000144277208 KC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1 ZINC000144277400 KC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc4c(c3)C(=O)NC4)cc2s1 ZINC000144429693 KC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc4c(c3)C(=O)NC4)cc2s1 ZINC000144429882 KC Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cc[nH]c(=O)c3)cc2s1 ZINC000144474416 KC Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cc[nH]c(=O)c3)cc2s1 ZINC000144474626 KC Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cnn(CCN4CCOCC4)c3)cc2s1)S(=O)(=O)CC1CC1 ZINC000144474852 KC Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cnn(CCN4CCOCC4)c3)cc2s1)S(=O)(=O)CC1CC1 ZINC000144475058 KC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NC4COC4)cc3)cc2s1 ZINC000144512019 KC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NC4COC4)cc3)cc2s1 ZINC000144512232 KC Annotated Anodyne COC(=O)COc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1 ZINC000144525433 KC Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccnc(OC)c3)cc2s1 ZINC000144528865 KC Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccnc(OC)c3)cc2s1 ZINC000144529066 KC Annotated Anodyne NC(=O)COc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1 ZINC000144532757 KC Annotated Anodyne Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000144533615 KC Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(C(=O)NCCc3c[nH]cn3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000144634989 KC Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(C(=O)NCCc3c[nH]cn3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000144635185 KC 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@]5(C)O)[C@@H]1[C@@H]23)O4 ZINC000144763314 KC 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@]3(C)O ZINC000144776754 KC Annotated Anodyne Cc1cc2nc([C@@H](C(=O)NCCS(=O)(=O)NS(C)(=O)=O)S(C)(=O)=O)sc2cc1-c1cnn(C)c1 ZINC000144779296 KC Annotated Anodyne Cc1cc2nc([C@H](C(=O)NCCS(=O)(=O)NS(C)(=O)=O)S(C)(=O)=O)sc2cc1-c1cnn(C)c1 ZINC000144779483 KC Annotated Anodyne Cc1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@@H](O)[C@@H]3O)c2o1 ZINC000014557957 KC Annotated Clean in-man Cc1cc(=O)c2c(O)cc(O)c([C@H]3O[C@@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@@H](O)[C@@H]3O)c2o1 ZINC000014557960 KC Annotated Clean in-man Cc1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@@H](O)[C@@H]3O)c2o1 ZINC000014557963 KC Annotated Clean in-man Cc1cc(=O)c2c(O)cc(O)c([C@H]3O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@@H](O)[C@@H]3O)c2o1 ZINC000014557966 KC Annotated Clean in-man C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@@H](C[C@@H](CO)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000014611561 KC Annotated Mild in-vitro N=C1N=C(NCCS(=O)(=O)O)/C(=C/CCNC(=O)c2cc(Br)c(Br)[nH]2)N1 ZINC000014720720 KC Annotated Anodyne C=C[C@@](C)(CC/C=C(\CO)CC/C=C(\C)C[C@@H](O)/C=C(\C)C(=O)O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014818325 KC Annotated Mild in-man endogenous C=C[C@@](C)(CC/C=C(\CO)CC/C=C(\C)C[C@H](O)/C=C(\C)C(=O)O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014818327 KC Annotated Mild in-man endogenous C=C[C@](C)(CC/C=C(\CO)CC/C=C(\C)C[C@@H](O)/C=C(\C)C(=O)O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014818329 KC Annotated Mild in-man endogenous C=C[C@](C)(CC/C=C(\CO)CC/C=C(\C)C[C@H](O)/C=C(\C)C(=O)O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014818330 KC Annotated Mild in-man endogenous CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2NCSC2(C)C)C(C)(C)S1 ZINC000014943087 KC Annotated Anodyne Cn1nnnc1[S@@](=O)C[C@@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C ZINC000014946659 KC Annotated Anodyne Cn1nnnc1[S@](=O)C[C@@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C ZINC000014946660 KC Annotated Anodyne CC(C)N(CCNC(N)=O)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950070 KC Annotated Anodyne CC(C)N(CCNS(C)(=O)=O)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950073 KC Annotated Anodyne CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1COC/C=C\CSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1 ZINC000014960560 KC Annotated Anodyne COC(=O)[C@@H]1C[C@H]2OC(=O)C3=CCC[C@@H]([C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccoc1)[C@]32C ZINC000145011831 KC Annotated Anodyne C[C@@]12CCC(=O)[C@H]3[C@@H](O)N(CCS(=O)(=O)O)C(=O)[C@]31C(=O)c1cc3c(O)ccc(OS(=O)(=O)O)c3cc12 ZINC000145308379 KC 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=C1O[C@@H]2C ZINC000145403268 KC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2s1 ZINC000145470121 KC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2s1 ZINC000145470332 KC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(C(=O)NCCO)cc3)ccc2s1 ZINC000145472215 KC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(C(=O)NCCO)cc3)ccc2s1 ZINC000145472424 KC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000145473059 KC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000145473247 KC Annotated Anodyne NCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000145482641 KC Annotated Anodyne NCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000145482833 KC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(S(N)(=O)=O)c3)cc2s1 ZINC000145493085 KC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(S(N)(=O)=O)c3)cc2s1 ZINC000145493267 KC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CC[C@H](O)C4)cc3)cc2s1 ZINC000145522068 KC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CC[C@H](O)C4)cc3)cc2s1 ZINC000145522268 KC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CC[C@@H](O)C4)cc3)cc2s1 ZINC000145524335 KC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CC[C@@H](O)C4)cc3)cc2s1 ZINC000145524560 KC Annotated Anodyne Cc1cc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2cc1-c1ccc(C(=O)N2CC(C)(O)C2)cc1 ZINC000145527139 KC Annotated Anodyne Cc1cc2nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2cc1-c1ccc(C(=O)N2CC(C)(O)C2)cc1 ZINC000145527332 KC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(C(=O)NCCc3ccc(F)cc3)ccc2s1 ZINC000145530814 KC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(C(=O)NCCc3ccc(F)cc3)ccc2s1 ZINC000145531012 KC Annotated Anodyne COCC(=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 ZINC000145601756 KC Annotated Clean COCC(=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 ZINC000145601970 KC Annotated Clean COCC(=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 ZINC000145602179 KC Annotated Clean C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5/C=N/O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145679015 KC Annotated Mild COC[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 ZINC000145708230 KC Annotated Anodyne COC[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 ZINC000145716539 KC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@@H](CO)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145724685 KC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@H](CO)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145732008 KC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@H]5c5ncnn5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145734605 KC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5[C@H](C)O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145749970 KC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5[C@@H](C)O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145761871 KC Annotated Anodyne COCCOC[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 ZINC000145778620 KC Annotated Anodyne COC[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 ZINC000145822965 KC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5CCO)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145856651 KC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5CS(C)(=O)=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145880168 KC Annotated Anodyne CO/N=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 ZINC000145881752 KC Annotated Mild C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5c5ncnn5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145881934 KC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C(=O)OC[C@@H]5CCCO)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000145907756 KC Annotated Anodyne O=C1[C@@H](O)[C@H](O[C@@H]2CCCCc3ccc(O)c(c3)Oc3ccc(cc3)CC2)O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O ZINC000146043263 KC Annotated Anodyne COCCNC(=O)c1cccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c1 ZINC000146067460 KC Annotated Anodyne COCCNC(=O)c1cccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c1 ZINC000146067660 KC Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)NCCO)cc3)cc2s1)S(=O)(=O)CC1CC1 ZINC000146070124 KC Annotated Anodyne NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)NCCO)cc3)cc2s1)S(=O)(=O)CC1CC1 ZINC000146070321 KC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NCCO)cc3)cc2s1 ZINC000146071372 KC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NCCO)cc3)cc2s1 ZINC000146071566 KC Annotated Anodyne COC1CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)cc2)C1 ZINC000146074410 KC Annotated Anodyne COC1CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)cc2)C1 ZINC000146074616 KC Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146075661 KC Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146075855 KC Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1 ZINC000146077091 KC Annotated Anodyne COCCNC(=O)c1ccc(-c2ccc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1 ZINC000146077287 KC Annotated Anodyne O=C(/C=C/c1ccc(O)c(O)c1)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 ZINC000146080738 KC Annotated Clean CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NCCCO)cc3)cc2s1 ZINC000146081799 KC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NCCCO)cc3)cc2s1 ZINC000146082004 KC Annotated Anodyne COCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(Br)cc2s1 ZINC000146083874 KC Annotated Anodyne COCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(Br)cc2s1 ZINC000146084064 KC Annotated Anodyne CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc4c(c3)NC(=O)C4)cc2s1 ZINC000146085122 KC Annotated Anodyne CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc4c(c3)NC(=O)C4)cc2s1 ZINC000146085319 KC Annotated Anodyne CC(C)(O)CNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146085551 KC Annotated Anodyne CC(C)(O)CNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146085764 KC Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000146371082 KC Annotated Mild C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)C(C)=C1CC=C(CO[C@@H]3O[C@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12 ZINC000146806095 KC Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[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 ZINC000147072110 KC Annotated Mild C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4CC[C@]3(C2)[C@@H]1OC(C)=O ZINC000147120546 KC Annotated Mild CC(=O)O[C@H]1/C=C\[C@@]2(CO2)[C@H](Cl)[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[C@]12C ZINC000147322089 KC Annotated Mild COc1c(O)cc2c(=O)oc3c(O)c(O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4O)cc4c(=O)oc1c2c34 ZINC000147520713 KC Annotated Bother COc1c(O)cc2c(=O)oc3c(O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]4O)cc4c(=O)oc1c2c34 ZINC000147525444 KC Annotated Bother C[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@@]5(O)OC(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 ZINC000147525627 KC Annotated Anodyne 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)C[C@H](O)[C@]35O2)OC1=O ZINC000147527749 KC 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@@]7(O)OC(C)(C)[C@@H]8C[C@H](O)[C@H]5C(=O)[C@@]4(O[C@H]12)O6)C(=O)[C@@H]3C ZINC000147527971 KC Annotated Anodyne C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@H](/C=N/O)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 ZINC000147992480 KC Annotated Mild CO/N=C/[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 ZINC000147992975 KC Annotated Mild COC[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 ZINC000148005721 KC Annotated Anodyne COc1c(OC(=O)c2cc(O)c(O)c(O)c2)cc2c(=O)oc3c(OC)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c34 ZINC000148062535 KC Annotated Clean COc1ccc(S(=O)(=O)NCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)CCCS(C)(=O)=O)c1 ZINC000148660602 KC Annotated Anodyne C[C@H](N)C(=O)N[C@H](C)C(=O)NC1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12 ZINC000148783755 KC Annotated Anodyne COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N2CCN(C)CC2)c1=O ZINC000149010990 KC Annotated Anodyne COCC(COC)(COC)NC(=O)c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 ZINC000149394290 KC Annotated Anodyne C[C@@H]1C[C@@H]([C@H](O)[C@H](C)[C@H]2[C@@H](O)[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 ZINC000149690047 KC Annotated Anodyne NS(=O)(=O)c1cc(C(=O)NCCNC[C@@H](O)COc2cccc3c2SCC(=O)N3)ccc1Cl ZINC000001533167 KC Annotated Anodyne CCCCS(=O)(=O)N[C@H](CC#Cc1ccc2[nH]c(=O)n(CCC3CCNCC3)c(=O)c2c1)C(=O)O ZINC000001540138 KC Annotated Mild O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NC[C@H](O)CN2)c1)c1cc(Cl)cc(Br)c1O ZINC000001553592 KC Annotated Clean O=c1c2cc(Br)ccc2nc(-c2ccccc2Cl)n1NC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O ZINC000001619973 KC Annotated Anodyne COC(=O)CN1C(=O)[C@]2(C(=O)OC)O[C@@]1(c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000001860229 KC Annotated Bother COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000015150595 KC Annotated Bother in-man COc1c(O)cc2c(=O)oc3c(O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000015150597 KC Annotated Bother in-man COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000015150599 KC Annotated Bother in-man COc1c(O)cc2c(=O)oc3c(O[C@H]4O[C@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000015150601 KC Annotated Bother in-man COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000015150603 KC Annotated Bother in-man COc1c(O)cc2c(=O)oc3c(O[C@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000015150605 KC Annotated Bother in-man COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000015150607 KC Annotated Bother in-man COc1c(O)cc2c(=O)oc3c(O[C@H]4O[C@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000015150610 KC Annotated Bother in-man CCCCCCCCCCCC(=O)NCC(=O)N[C@H]1[C@H](CO)O[C@H](Nc2ncnc3nc[nH]c23)[C@@H](O)[C@@H]1O ZINC000150015597 KC Annotated Mild C[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 ZINC000150338512 KC Annotated Anodyne in-vitro C[C@@H]1OC(=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]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H]1NC(=O)c1ncccc1O ZINC000150338513 KC Annotated Anodyne in-vitro C[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 ZINC000150338514 KC Annotated Anodyne in-vitro C[C@@H]1OC(=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]2CCCN2C(=O)[C@@H](C)NC(=O)[C@@H]1NC(=O)c1ncccc1O ZINC000150338515 KC Annotated Anodyne in-vitro C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCN=C(N)N)nn3)CC2)n1 ZINC000150338643 KC Annotated Mild aggregator CC[C@@H](C)[C@@H](N)C(=O)[C@@](C)(CC(=O)[C@@H](N)CCCCN)[C@@](C(=O)[C@@H]1CCCN1)(C(=O)[C@H](N)Cc1ccc(O)cc1)[C@](N)(C(=O)O)C(=O)[C@H](N)[C@H](C)CC ZINC000150339418 KC Annotated Anodyne in-vitro CC[C@@H](C)[C@@H](N)C(=O)[C@@](C)(CC(=O)[C@H](N)CCCCN)[C@@](C(=O)[C@@H]1CCCN1)(C(=O)[C@H](N)Cc1ccc(O)cc1)[C@](N)(C(=O)O)C(=O)[C@H](N)[C@H](C)CC ZINC000150339419 KC Annotated Anodyne in-vitro CC[C@@H](C)[C@@H](N)C(=O)[C@](C)(CC(=O)[C@@H](N)CCCCN)[C@@](C(=O)[C@@H]1CCCN1)(C(=O)[C@H](N)Cc1ccc(O)cc1)[C@](N)(C(=O)O)C(=O)[C@H](N)[C@H](C)CC ZINC000150339420 KC Annotated Anodyne in-vitro CC[C@@H](C)[C@@H](N)C(=O)[C@](C)(CC(=O)[C@H](N)CCCCN)[C@@](C(=O)[C@@H]1CCCN1)(C(=O)[C@H](N)Cc1ccc(O)cc1)[C@](N)(C(=O)O)C(=O)[C@H](N)[C@H](C)CC ZINC000150339421 KC Annotated Anodyne in-vitro 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]2C[C@@H](O)CN2C1=O ZINC000150339461 KC Annotated Anodyne in-vitro 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]2C[C@@H](O)CN2C1=O ZINC000150339462 KC Annotated Anodyne in-vitro 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]2C[C@@H](O)CN2C1=O ZINC000150339464 KC Annotated Anodyne in-vitro 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]2C[C@@H](O)CN2C1=O ZINC000150339467 KC Annotated Anodyne in-vitro COC[C@@H](O)CN(C(C)=O)c1c(I)c(/C(O)=N\C[C@@H](O)CO)c(I)c(/C(O)=N\C[C@@H](O)CO)c1I ZINC000150339603 KC Annotated Mild in-man COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)CC2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@@H](OC)[C@@H](O)[C@H]1OC)C4=O ZINC000150339702 KC Annotated Mild in-vitro COC(=O)c1c(C)cc2c(c1O)[C@@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)CC2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@@H](OC)[C@@H](O)[C@H]1OC)C4=O ZINC000150339703 KC Annotated Mild in-vitro COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@@]1(OC)CC2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@@H](OC)[C@@H](O)[C@H]1OC)C4=O ZINC000150339704 KC Annotated Mild in-vitro COC(=O)c1c(C)cc2c(c1O)[C@@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@@]1(OC)CC2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@@H](OC)[C@@H](O)[C@H]1OC)C4=O ZINC000150339705 KC Annotated Mild in-vitro COC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](COC(=O)CCCCCCCCCC2=C(C)C(=O)C(OC)=C(OC)C2=O)O[C@@H](O)[C@@H]1NC(C)=O)C(C)C)C(N)=O ZINC000150339796 KC Annotated Mild 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(CCc3ccc(N)nc3)c(CNC(=N)NC)c(O)c1C2=O ZINC000150343491 KC 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)(C[C@H](CN4C(=O)C=CC4=O)c4ccnc(N)c4)[C@H](O)[C@H]2O)cc(OC)cc1C3=O ZINC000150343494 KC Annotated Clean in-vitro biogenic CNC(=N)NCc1c(CCc2ccccc2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(C[C@H](CN4C(=O)C=CC4=O)c4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)c(CO)c1C2=O ZINC000150343522 KC Annotated Clean in-vitro biogenic CNC(=N)NCc1c(CCc2ccccc2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(C[C@H](CN4C(=O)C=CC4=O)c4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O ZINC000150343542 KC Annotated Clean in-vitro biogenic CC(C)[C@H](CN[C@H](O)[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c(C(N)=O)[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@]1(O)C=O)CC1=C[CH+]N=C1 ZINC000150344285 KC Annotated Mild in-vitro biogenic CNCC[C@H](C)[C@H](CN[C@H](O)[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c(C(N)=O)[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 ZINC000150344294 KC Annotated Mild 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@@]1(O)C=O)CC1=C[CH+]N=C1 ZINC000150344306 KC 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(C(N)=O)[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 ZINC000150344348 KC Annotated Mild in-vitro biogenic CNCC[C@H](C)[C@H](CNC[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c(C(N)=O)[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 ZINC000150344389 KC Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H]3c4cc5c(c(OC[C@H](O)CC=O)c4O[C@H]4O[C@H]6C7(CCCC7)OC[C@@H]3CC[C@H](O)CC#C[C@@]6(O)[C@@H](O)[C@@H]4O)C(=O)c3cc(CO)ccc3C5=O)C2=N1 ZINC000150345242 KC 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)c5cc(CO)ccc5C3=O)[C@](O)(CCO)[C@H](O)[C@H]4O)C2=N1 ZINC000150345271 KC 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)c5cc(CO)ccc5C3=O)[C@](O)(CCO)[C@H](O)[C@H]4O)C2=N1 ZINC000150345273 KC Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@@H]3c4cc5c(c(OC[C@H](O)CC=O)c4O[C@H]4O[C@H]([C@H](O)[C@@H](O)[C@@H]4O)C4(CCCC4)OC[C@H]3CCCO)C(=O)c3cc(CO)ccc3C5=O)C2=N1 ZINC000150345276 KC 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)c5cc(CO)ccc5C3=O)[C@](O)(CCO)[C@H](O)[C@H]4O)C2=N1 ZINC000150345279 KC 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@](O)(CCO)[C@H](O)[C@H]4O)C2=N1 ZINC000150345282 KC 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)c5cc(CO)ccc5C3=O)[C@@H](OCCc3ccnc(N)c3)[C@H](O)[C@H]4O)C2=N1 ZINC000150345288 KC 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)c5cc(CO)ccc5C3=O)[C@@H](OCCc3ccnc(N)c3)[C@H](O)[C@H]4O)C2=N1 ZINC000150345289 KC 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)c5cc(CO)ccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345293 KC 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)c5cc(CO)ccc5C3=O)[C@@H](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345294 KC 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@]3(O)[C@@H](CO)CC[C@@]4(O)[C@H]3O)C2=N1 ZINC000150345300 KC 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](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345323 KC Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3Cc3cc4c(c(OC[C@H](O)CC=O)c3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OCCc3ccnc(N)c3)C(=O)c3ccccc3C4=O)C2=N1 ZINC000150345325 KC 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](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345337 KC 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](O)[C@H](O)[C@H]4O)C2=N1 ZINC000150345355 KC 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(C(N)N)c4C=O)c(O)c(c1C3=O)C2=O ZINC000150345388 KC 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(C(N)N)c4C=O)c(O)c(c1C3=O)C2=O ZINC000150345399 KC 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(c(CO)c3c(c2OC)[C@@H]2CCC[C@@](C)(O)[C@H]2O3)O1 ZINC000150346210 KC Annotated Reactive 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(c(CO)c3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1 ZINC000150346214 KC Annotated Reactive 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)C1CCCC1)C3 ZINC000150346228 KC Annotated Reactive in-vitro biogenic CCCOc1c2c(c(CO)c3c1/C(=C/C[n+]1cc[nH]c1[N+]1=CN=C4C(=O)N=C(N)N=C41)C(C=O)=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2 ZINC000150346267 KC 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)C1CCNCC1)C3 ZINC000150346269 KC 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(c(CO)c3c(c2OC)[C@H]2CCC[C@@](C)(O)[C@H]2O3)O1 ZINC000150346285 KC 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(c(CO)c3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1 ZINC000150346297 KC 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)CCCCO)C3 ZINC000150346308 KC 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)C2CCNCC2)O3)O1 ZINC000150346319 KC Annotated Anodyne in-vitro biogenic COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)[C@@]4(O)[C@@H]6C[C@H](C)[C@H](O)[C@@]4(O5)C(=O)O6)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@@H]2O ZINC000150347403 KC Annotated Mild COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)[C@@]4(O)[C@@H](O)C[C@H](C)[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@@H]2O ZINC000150347408 KC Annotated Mild COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@H](C)[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(=O)[C@@]1(O)[C@@H](O)C[C@H](C)[C@@H]2O ZINC000150347413 KC Annotated Mild C/C=C1\NC(=O)[C@H](CC)NC(=O)CNC(=O)[C@](C)(C(C)=O)NC(=O)[C@@H](Cc2c[nH]c3c(OC)cccc23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CN(C)C1=O ZINC000150351266 KC Annotated Anodyne NC1=N[C+]([C@@H](O)[C@H](CO)Oc2ccc(-c3[cH-]c(=O)c4c(O)c(O[C@H](O)c5cccc(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 ZINC000150351478 KC Annotated Mild in-vitro biogenic NC1=N[C+]([C@@H](O)[C@H](CO)Oc2ccc(-c3[cH-]c(=O)c4c(O)c(O[C@H](O)c5cccc(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 ZINC000150351488 KC Annotated Mild in-vitro biogenic NC1=N[C+]([C@@H](O)COc2ccc(-c3[cH-]c(=O)c4c(O)c(O[C@H](O)c5cccc(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 ZINC000150351506 KC Annotated Mild in-vitro biogenic NC1=N[C+]([C@@H](O)[C@H](CO)Oc2ccc(-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 ZINC000150351521 KC Annotated Mild in-vitro biogenic NC1=N[C+]([C@@H](O)COc2ccc(-c3[cH-]c(=O)c4c(O)c(O[C@H](O)c5cccc(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 ZINC000150351527 KC Annotated Mild in-vitro biogenic NC1=N[C+]([C@@H](O)[C@H](CO)Oc2ccc(-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 ZINC000150351530 KC 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(OC[C@H](O)[C+]4C=CC(N)=N4)cc3)[cH-]c(=O)c2c1O ZINC000150351629 KC 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(OC[C@H](O)[C+]4C=CC(N)=N4)cc3)[cH-]c(=O)c2c1O ZINC000150351636 KC Annotated Mild in-vitro biogenic CNCCOc1c(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 ZINC000150351645 KC 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@@H](O)[C@@H](O)[C@H]5O)cc4[o+]3)cc2)C=C1 ZINC000150351658 KC Annotated Mild in-vitro biogenic C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@@](C)(CC)[C@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O ZINC000150351722 KC Annotated Mild in-man endogenous C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@@](C)(CC)[C@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O ZINC000150351723 KC Annotated Mild in-man endogenous C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@@](C)(CC)[C@@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O ZINC000150351724 KC Annotated Mild in-man endogenous C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@@](C)(CC)[C@@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O ZINC000150351725 KC Annotated Mild in-man endogenous NC(N)=NC[C@@]1(O)[C@@H](O)[C@H](Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5CN4)cc(=O)c3c(O)c2O)O[C@H](C(=O)O)[C@H]1O ZINC000150352136 KC Annotated Mild in-vitro biogenic NC(N)=NC[C@@]1(O)[C@@H](O)[C@H](Oc2cc3oc(-c4ccc(O)cc4/C(O)=C/c4ccccc4)cc(=O)c3c(O)c2O)O[C@H](C(=O)O)[C@H]1O ZINC000150352157 KC Annotated Mild in-vitro biogenic O=C1C(O)=C[C@]2([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@@]1(O)C(=O)C=C([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)[C@H]12 ZINC000150352420 KC Annotated Mild in-man endogenous O=C1C(O)=C[C@]2([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@@]1(O)C(=O)C=C([C@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)[C@H]12 ZINC000150352421 KC Annotated Mild in-man endogenous O=C1C(O)=C[C@]2([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@@]1(O)C(=O)C=C([C@@H]3Oc4cc(O)cc(O)c4C[C@H]3O)[C@H]12 ZINC000150352423 KC Annotated Mild in-man endogenous O=C1C(O)=C[C@]2([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@@]1(O)C(=O)C=C([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)[C@H]12 ZINC000150352426 KC Annotated Mild in-man endogenous COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]3Oc3ccc(/C=C/C(=O)c4ccc(O)cc4O)cc3)[C@@H]2O)ccc1O ZINC000150352495 KC Annotated Mild in-man endogenous COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]3Oc3ccc(/C=C/C(=O)c4ccc(O)cc4O)cc3)[C@@H]2O)ccc1O ZINC000150352498 KC Annotated Mild in-man endogenous COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]3Oc3ccc(/C=C/C(=O)c4ccc(O)cc4O)cc3)[C@@H]2O)ccc1O ZINC000150352502 KC Annotated Mild in-man endogenous COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]3Oc3ccc(/C=C/C(=O)c4ccc(O)cc4O)cc3)[C@@H]2O)ccc1O ZINC000150352505 KC Annotated Mild in-man endogenous O=C(/C=C/c1ccc(O)cc1)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 ZINC000150352512 KC Annotated Anodyne in-man endogenous O=C(/C=C/c1ccc(O)cc1)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 ZINC000150352515 KC Annotated Anodyne in-man endogenous O=C(/C=C/c1ccc(O)cc1)OC[C@]1(O)CO[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]2Oc2ccc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2)[C@H]1O ZINC000150352517 KC Annotated Anodyne in-man endogenous O=C(/C=C/c1ccc(O)cc1)OC[C@]1(O)CO[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2Oc2ccc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2)[C@H]1O ZINC000150352518 KC Annotated Anodyne in-man endogenous COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]3Oc3ccc([C@@H]4CC(=O)c5ccc(O)cc5O4)cc3)[C@@H]2O)ccc1O ZINC000150352520 KC Annotated Anodyne in-man endogenous COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]3Oc3ccc([C@@H]4CC(=O)c5ccc(O)cc5O4)cc3)[C@@H]2O)ccc1O ZINC000150352522 KC Annotated Anodyne in-man endogenous COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]3Oc3ccc([C@@H]4CC(=O)c5ccc(O)cc5O4)cc3)[C@@H]2O)ccc1O ZINC000150352524 KC Annotated Anodyne in-man endogenous COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]3Oc3ccc([C@@H]4CC(=O)c5ccc(O)cc5O4)cc3)[C@@H]2O)ccc1O ZINC000150352526 KC Annotated Anodyne in-man endogenous NC(N)[C@H](OC(=O)CC(=O)O)[C@H]1O[C@H]2Oc3cc4c(c(C[N+]5=CC6=CC=NC6=C5CO)c3C#CC[C@]1(O)[C@H](O)[C@H]2O)[C@@H]1Oc2c3ccc(OCO)c2OCCC#C[C@H](c2ccccc2)[C@@H](O4)[C@@H]31 ZINC000150354336 KC Annotated Mild in-vitro biogenic NC(N)[C@H](OC(=O)CC(=O)O)[C@H]1O[C@H]2Oc3cc4c(c(C[N+]5=CC6=CC=NC6=C5CO)c3CC[C@@]2(O)[C@@H](O)[C@@H]1O)[C@@H]1Oc2c3ccc(OCO)c2OCCC#C[C@@H](c2ccccc2)[C@@H](O4)[C@@H]31 ZINC000150354357 KC Annotated Mild in-vitro biogenic NC(N)[C@H](OC(=O)CC(=O)O)[C@H]1O[C@@H](Oc2cc(C[N+]3=CC4=CC=NC4=C3CO)c3c(c2)O[C@@H]2[C@@H](c4ccccc4)C#CCCOc4c(OCO)ccc5c4O[C@@H]3[C@H]52)[C@H](O)[C@@H](O)[C@@H]1O ZINC000150354381 KC Annotated Mild 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)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 ZINC000150354387 KC Annotated Mild in-vitro biogenic COc1ccc2c(c1OCCO)O[C@H]1c3c(cc4c(c3C[N+]3=CC5=CC=NC5=C3CO)C#CC[C@]3(O)[C@H](O)[C@@H](O)[C@H](O4)O[C@@H]3[C@H](OC(=O)CC(=O)O)C(N)N)O[C@H](Cc3ccccc3)[C@@H]21 ZINC000150354393 KC Annotated Mild in-vitro biogenic COc1ccc2c(c1OCCO)O[C@H]1c3c(cc4c(c3C[N+]3=CC5=CC=NC5=C3CO)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 ZINC000150354406 KC 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=C5CO)c4[C@H](O3)[C@H]21 ZINC000150354410 KC Annotated Mild in-vitro biogenic N[C@@H]1NC=C[C@@]2(O[C@H]3Oc4cc5c(c(C[N+]6=CC7=CC=NC7=C6CO)c4CC[C@@]3(O)[C@@H](O)[C@@H]2O)[C@@H]2Oc3c(ccc(OCO)c3OCCO)[C@@H]2[C@@H](Cc2ccccc2)O5)[C@@H]1OC(=O)CC(=O)O ZINC000150354427 KC Annotated Anodyne in-vitro biogenic NC(N)[C@H](OC(=O)CC(=O)O)[C@H]1O[C@H]2Oc3cc4c(c(C[N+]5=CC6=CC=NC6=C5)c3CC[C@@]2(O)[C@@H](O)[C@@H]1O)[C@@H]1Oc2c(ccc(OCO)c2OCCO)[C@@H]1[C@H](Cc1ccccc1)O4 ZINC000150354432 KC Annotated Anodyne in-vitro biogenic NC(N)[C@H](OC(=O)CC(=O)O)[C@H]1O[C@@H](Oc2cc(C[N+]3=CC4=CC=NC4=C3)c3c(c2)O[C@@H]2[C@@H](c4ccccc4)C#CCCOc4c(OCO)ccc5c4O[C@@H]3[C@H]52)[C@H](O)[C@@H](O)[C@@H]1O ZINC000150354439 KC Annotated Mild in-vitro biogenic COc1ccc2c(c1OCCO)O[C@H]1c3c(cc4c(c3C[N+]3=CC5=CC=NC5=C3)C#CC[C@]3(O)[C@H](O)[C@@H](O)[C@H](O4)O[C@@H]3[C@H](OC(=O)CC(=O)O)C(N)N)O[C@H](Cc3ccccc3)[C@@H]21 ZINC000150354471 KC 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](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 ZINC000150354494 KC Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OCCO)O[C@H]1c3c(C[N+]4=CC5=CC=NC5=C4CO)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 ZINC000150354508 KC Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OCCO)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)cc3C3=c4ccccc4=N[CH+]3)O[C@H](Cc3ccccc3)[C@@H]21 ZINC000150354532 KC Annotated Mild in-vitro biogenic COc1c(OCO)ccc2c1O[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)cc3C3=c4ccccc4=N[CH+]3)O[C@H](Cc3ccccc3)[C@@H]21 ZINC000150354538 KC 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(CCC(=O)CC3)[C@@H]21 ZINC000150354589 KC Annotated Mild in-vitro biogenic COc1ccc2c(c1OCCO)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 ZINC000150354603 KC Annotated Mild in-vitro biogenic COc1c(OCO)ccc2c1O[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 ZINC000150354609 KC Annotated Mild 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)cc3C3=c4ccccc4=N[CH+]3)OC3(CCC(=O)CC3)[C@@H]21 ZINC000150354619 KC Annotated Mild in-vitro biogenic COc1c2ccc3c1O[C@H]1c4c(cc5c(c4C4=c6ccccc6=N[CH+]4)CC[C@]4(O)[C@H](O5)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]4O)O[C@@H](Cc4ccc(cc4)CCO2)[C@@H]31 ZINC000150354628 KC 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(CCCC3)[C@@H]21 ZINC000150354654 KC Annotated Mild 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)cc3C3=c4ccccc4=N[CH+]3)OC3(CCCC3)[C@@H]21 ZINC000150354682 KC Annotated Mild 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)cc3C3=c4ccccc4=N[CH+]3)OC3(CCCCC3)[C@@H]21 ZINC000150354685 KC Annotated Mild 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)cc3OC[C@@H]21 ZINC000150354720 KC Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3ccc(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)cc3OC3(CCCC3)[C@@H]21 ZINC000150354853 KC Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3C3=c5ccccc5=N[CH+]3)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 ZINC000150354862 KC Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3c(cc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3C3=c4ccccc4=N[CH+]3)OC[C@@H]21 ZINC000150354868 KC Annotated Mild in-vitro biogenic CN[C@H](OC(=O)CC(=O)O)[C@H]1O[C@H]2Oc3cc4c(cc3C#CC[C@]1(O)[C@H](O)[C@H]2O)[C@@H]1Oc2c(ccc(OC)c2OC)[C@@H]1CO4 ZINC000150354940 KC Annotated Mild in-vitro biogenic C=C(C)[C@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O ZINC000150360277 KC Annotated Mild in-man COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)[C@]4(O)[C@H]6C[C@@H](C)[C@@H](O)[C@]4(O5)C(=O)O6)c(O)c3C(=O)C1=C(O)C[C@H](C)[C@@H]2O ZINC000150362252 KC Annotated Mild in-vitro biogenic COc1cc(/C=C/C(=O)OC[C@@H]2O[C@@H](S/C(CC/C=C/[S@@](C)=O)=N/OS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000150367251 KC Annotated Mild in-man COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](S/C(CC/C=C/[S@@](C)=O)=N/OS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000150367254 KC Annotated Mild in-man COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](S/C(CC/C=C/[S@@](C)=O)=N/OS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000150367258 KC Annotated Mild in-man COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](S/C(CC/C=C/[S@@](C)=O)=N/OS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000150367261 KC Annotated Mild in-man OC[C@@H]1O[C@@H](O[C@@H]2[C@@H]3c4c(O)cc(O)cc4O[C@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@@H](c2ccc(O)c(O)c2)[C@H](O)C4)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000150368685 KC Annotated Clean in-man OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3c4c(O)cc(O)cc4O[C@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@@H](c2ccc(O)c(O)c2)[C@H](O)C4)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000150368687 KC Annotated Clean in-man OC[C@@H]1O[C@H](O[C@@H]2[C@@H]3c4c(O)cc(O)cc4O[C@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@@H](c2ccc(O)c(O)c2)[C@H](O)C4)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000150368689 KC Annotated Clean in-man OC[C@H]1O[C@H](O[C@@H]2[C@@H]3c4c(O)cc(O)cc4O[C@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@@H](c2ccc(O)c(O)c2)[C@H](O)C4)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000150368691 KC Annotated Clean in-man COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1[C@@H](O2)O[C@@H](SC[C@@H](/N=C(\O)CC[C@@H](N)C(=O)O)/C(O)=N\CC(=O)O)[C@@H]1O ZINC000150384479 KC Annotated Mild in-man CC[C@H](C)[C@H](N)C(=O)[C@](N)(C(=O)O)[C@](C(=O)[C@@H](N)Cc1ccc(O)cc1)(C(=O)[C@@H]1CCCN1)[C@](C)(CC(=O)[C@@H](N)CCCCN)C(=O)[C@H](N)[C@H](C)CC ZINC000150390612 KC Annotated Anodyne CC[C@H](C)[C@H](N)C(=O)[C@](N)(C(=O)O)[C@](C(=O)[C@@H](N)Cc1ccc(O)cc1)(C(=O)[C@@H]1CCCN1)[C@](C)(CC(=O)[C@@H](N)CCCCN)C(=O)[C@H](N)[C@@H](C)CC ZINC000150390614 KC Annotated Anodyne CC[C@H](C)[C@H](N)C(=O)[C@](N)(C(=O)O)[C@](C(=O)[C@@H](N)Cc1ccc(O)cc1)(C(=O)[C@@H]1CCCN1)[C@](C)(CC(=O)[C@@H](N)CCCCN)C(=O)[C@@H](N)[C@H](C)CC ZINC000150390617 KC Annotated Anodyne CC[C@H](C)[C@H](N)C(=O)[C@@](C)(CC(=O)[C@@H](N)CCCCN)[C@@](C(=O)[C@@H](N)Cc1ccc(O)cc1)(C(=O)[C@@H]1CCCN1)[C@@](N)(C(=O)O)C(=O)[C@@H](N)[C@@H](C)CC ZINC000150390620 KC Annotated Anodyne O=C(O[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C[C@](O)(C(=O)O)C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000150528295 KC Annotated Clean CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(NCCCCCCCCCCCCNC3=C(C)C(=O)C4=C(C3=O)[C@@H](COC(N)=O)[C@@]3(OC)[C@H]5N[C@H]5CN43)=C(C)C1=O)[C@H]2OC(N)=O ZINC000150536854 KC 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)NCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000150539156 KC 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)NCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000150539160 KC 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)NCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150539161 KC 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)NCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150539164 KC 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](Nc2c(OC)c(=O)c2=O)[C@@H](O)[C@H](C)O1 ZINC000150539915 KC Annotated Clean CCCCCCOc1ccc2cc(C(=O)N[C@H]3CCCNC(=O)[C@@H]4C[C@H](N)CN4C(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCc4ccc(O)cc4)NC(=O)[C@@H]4C[C@H](N)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)ccc2c1 ZINC000150547604 KC 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]2C[C@@H](O)CN2C1=O ZINC000150547821 KC Annotated Anodyne COC[C@@H]1NC(=O)[C@@H]2CCC=NN2C(=O)[C@H](C(C)(C)C)OC(=O)[C@@H](C2(C)CC2)NC(=O)[C@@H]2C[C@@]3(O)c4ccc(Cl)c(Cl)c4N[C@H]3N2C(=O)[C@@H]([C@@H](O)CC(=O)O)NC1=O ZINC000150550454 KC Annotated Anodyne C=CCO[C@H]1O[C@H](C(=O)N(Cc2ccc(CN(Cc3cnc4ccccc4n3)C(=O)[C@H]3O[C@H](OCC=C)[C@H](O)[C@@H](O)[C@@H]3O)cc2)Cc2cnc3ccccc3n2)[C@@H](O)[C@H](O)[C@H]1O ZINC000150552717 KC Annotated Mild C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@@H](C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150558735 KC Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@@H](C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150558741 KC Annotated Anodyne C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@H](C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150558746 KC Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@H](C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150558752 KC 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](N)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000150564437 KC 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)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000150565281 KC Annotated Anodyne CC(=O)N[C@H]1[C@H](OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150565284 KC 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)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000150565287 KC Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150565292 KC 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]2C[C@@H](O)CN2C1=O ZINC000150565928 KC 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]2C[C@@H](O)CN2C1=O ZINC000150565932 KC Annotated Anodyne CC(C)C[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2ncccc2O)C(=O)N[C@H](CC(C)C)C(=O)N2C[C@H](O)C[C@@H]2C(=O)N(C)CC(=O)N(C)[C@@H]([C@@H](C)C(C)C)C(=O)N[C@@H](C)C(=O)N1C ZINC000150565939 KC Annotated Anodyne CC(C)C[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2ncccc2O)C(=O)N[C@H](CC(C)C)C(=O)N2C[C@H](O)C[C@@H]2C(=O)N(C)CC(=O)N(C)[C@@H]([C@H](C)C(C)C)C(=O)N[C@@H](C)C(=O)N1C ZINC000150565947 KC Annotated Anodyne C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@@H](C(=O)N(C)CC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150576777 KC Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@@H](C(=O)N(C)CC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150576780 KC Annotated Anodyne C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@H](C(=O)N(C)CC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150576784 KC Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@H](C(=O)N(C)CC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150576787 KC Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@H](SCCO)C1=O)C[C@@H]3O[C@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@H](C)O1 ZINC000150576827 KC Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@H](SCCO)C1=O)C[C@@H]3O[C@H]1C[C@H](N2CCOCC2)[C@H](O)[C@H](C)O1 ZINC000150576832 KC Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@H](SCCO)C1=O)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@H](C)O1 ZINC000150576836 KC Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@H](SCCO)C1=O)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@H](O)[C@H](C)O1 ZINC000150576842 KC 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)C(=O)N[C@H](CCC(=O)NCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000150577850 KC Annotated Clean 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](N2CCOCC2)[C@@H](O)[C@H](C)O1 ZINC000150578491 KC 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](N2CCOCC2)[C@H](O)[C@H](C)O1 ZINC000150578495 KC 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](N2CCOCC2)[C@@H](O)[C@H](C)O1 ZINC000150578499 KC 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](N2CCOCC2)[C@H](O)[C@H](C)O1 ZINC000150578504 KC Annotated Reactive C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@@H](C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150582523 KC Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@@H](C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150582526 KC Annotated Anodyne C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@H](C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150582531 KC Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2N1C[C@H](C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccc(O)cc1)CO2)C3=O ZINC000150582535 KC Annotated Anodyne N=C(CCCS[C@H]1CC(=O)N(COC(=O)CNC(=O)c2cccc([125I])c2)C1=O)NC(=O)[C@@H](N)CCCCN ZINC000150583452 KC Annotated Anodyne N=C(CCCS[C@@H]1CC(=O)N(COC(=O)CNC(=O)c2cccc([125I])c2)C1=O)NC(=O)[C@@H](N)CCCCN ZINC000150583455 KC Annotated Anodyne C=CC(=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 ZINC000150588207 KC Annotated Anodyne COC[C@@H]1NC(=O)[C@@H]2CCC=NN2C(=O)[C@H](C(C)(C)C)OC(=O)[C@@H](C2(C)CC2)NC(=O)[C@@H]2C[C@@]3(O)c4ccc(Cl)c(Cl)c4N[C@H]3N2C(=O)[C@@H]([C@H](O)CC(=O)O)NC1=O ZINC000150591935 KC 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)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000150591988 KC 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)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000150591992 KC 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)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000150591994 KC Annotated Anodyne CC[C@@H](C)C(=O)OC[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)CC(C)C)O[C@H](COC(=O)CC(C)C)[C@@H](O)[C@@H]1OC(=O)CC(C)C ZINC000150594296 KC 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](CO)[C@@H]2CO)OCO4)cc(OC)c1O ZINC000150594875 KC 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)OCCNC(=O)c2cccc3c2N=C2C=CC=C[C@@H]2C3=O)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150596171 KC 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)OCCNC(=O)c2cccc3c2N=C2C=CC=C[C@H]2C3=O)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150596177 KC 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)OCCNC(=O)c2cccc3c2N=C2C=CC=C[C@@H]2C3=O)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150596182 KC 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)OCCNC(=O)c2cccc3c2N=C2C=CC=C[C@H]2C3=O)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000150596187 KC Annotated Anodyne CC(C)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/C=C/C=C/C=C/c2ccc(O)c(Br)c2)[C@@H](C)OC1=O ZINC000150596291 KC Annotated Anodyne CC[C@H](C)[C@@H]1OC(=O)CCNC(=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 ZINC000150596890 KC Annotated Anodyne CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CC[C@@H]4C[C@@H]4[C@H](NC(=O)c4ccn(C)n4)C(=O)N3C2)ccn1 ZINC000150597435 KC Annotated Anodyne CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CC[C@@H]4C[C@H]4[C@H](NC(=O)c4ccn(C)n4)C(=O)N3C2)ccn1 ZINC000150597439 KC Annotated Anodyne CC(=O)O[C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@H](c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1OC(C)=O ZINC000150597662 KC Annotated Anodyne CC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@H](c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1OC(C)=O ZINC000150597663 KC Annotated Anodyne CC(=O)O[C@H]1[C@H](O)[C@H](O[C@@H]2[C@H](c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](C)[C@@H]1OC(C)=O ZINC000150597664 KC Annotated Anodyne CC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@H](c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1OC(C)=O ZINC000150597665 KC Annotated Anodyne COc1cc(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 ZINC000150599519 KC Annotated Anodyne COc1cc(O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 ZINC000150599523 KC Annotated Anodyne COc1cc(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 ZINC000150599528 KC Annotated Anodyne COc1cc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 ZINC000150599532 KC Annotated Anodyne CCCCCCCOc1ccc2cc(C(=O)N[C@H]3CCCNC(=O)[C@@H]4C[C@H](N)CN4C(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCc4ccc(O)cc4)NC(=O)[C@@H]4C[C@H](N)CN4C(=O)[C@H](CO)NC3=O)ccc2c1 ZINC000150600050 KC Annotated Mild O=C1C[C@@H](c2ccc(O)cc2)c2c(O)cc(O)c3c(=O)c(O)c(oc23)-c2cc(O)c(O)c(c2)O[C@@H]2O[C@H](CO1)[C@@H](O)[C@H](O)[C@@H]2O ZINC000150602727 KC Annotated Anodyne O=C1C[C@@H](c2ccc(O)cc2)c2c(O)cc(O)c3c(=O)c(O)c(oc23)-c2cc(O)c(O)c(c2)O[C@@H]2O[C@@H](CO1)[C@@H](O)[C@H](O)[C@@H]2O ZINC000150602731 KC Annotated Anodyne O=C1C[C@@H](c2ccc(O)cc2)c2c(O)cc(O)c3c(=O)c(O)c(oc23)-c2cc(O)c(O)c(c2)O[C@@H]2O[C@H](CO1)[C@@H](O)[C@@H](O)[C@@H]2O ZINC000150602733 KC Annotated Anodyne O=C1C[C@@H](c2ccc(O)cc2)c2c(O)cc(O)c3c(=O)c(O)c(oc23)-c2cc(O)c(O)c(c2)O[C@@H]2O[C@@H](CO1)[C@@H](O)[C@@H](O)[C@@H]2O ZINC000150602736 KC Annotated Anodyne O=C1C[C@H](c2ccc(O)cc2)c2c(O)cc(O)c3c(=O)c(O)c(oc23)-c2cc(O)c(O)c(c2)O[C@@H]2O[C@H](CO1)[C@@H](O)[C@H](O)[C@@H]2O ZINC000150602738 KC Annotated Anodyne O=C1C[C@H](c2ccc(O)cc2)c2c(O)cc(O)c3c(=O)c(O)c(oc23)-c2cc(O)c(O)c(c2)O[C@@H]2O[C@@H](CO1)[C@@H](O)[C@H](O)[C@@H]2O ZINC000150602745 KC Annotated Anodyne O=C1C[C@H](c2ccc(O)cc2)c2c(O)cc(O)c3c(=O)c(O)c(oc23)-c2cc(O)c(O)c(c2)O[C@@H]2O[C@H](CO1)[C@@H](O)[C@@H](O)[C@@H]2O ZINC000150602750 KC Annotated Anodyne O=C1C[C@H](c2ccc(O)cc2)c2c(O)cc(O)c3c(=O)c(O)c(oc23)-c2cc(O)c(O)c(c2)O[C@@H]2O[C@@H](CO1)[C@@H](O)[C@@H](O)[C@@H]2O ZINC000150602759 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(/C=C/C(=O)c5ccc(O)cc5O)cc4)O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@H]2O)ccc1O ZINC000150604958 KC Annotated Mild COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(/C=C/C(=O)c5ccc(O)cc5O)cc4)O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@H]2O)ccc1O ZINC000150604961 KC Annotated Mild COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@@H](O[C@@H]3[C@H](Oc4ccc(/C=C/C(=O)c5ccc(O)cc5O)cc4)O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@H]2O)ccc1O ZINC000150604964 KC Annotated Mild COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](O[C@@H]3[C@H](Oc4ccc(/C=C/C(=O)c5ccc(O)cc5O)cc4)O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@H]2O)ccc1O ZINC000150604966 KC Annotated Mild O=C(/C=C/c1ccc(O)cc1)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 ZINC000150605621 KC Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)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 ZINC000150605625 KC Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)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 ZINC000150605628 KC Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)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 ZINC000150605630 KC Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)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 ZINC000150605633 KC Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)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 ZINC000150605636 KC Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)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 ZINC000150605640 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc([C@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@H]2O)ccc1O ZINC000150605645 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc([C@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@H]2O)ccc1O ZINC000150605646 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@@H](O[C@@H]3[C@H](Oc4ccc([C@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@H]2O)ccc1O ZINC000150605648 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](O[C@@H]3[C@H](Oc4ccc([C@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@H]2O)ccc1O ZINC000150605650 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc([C@@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@H]2O)ccc1O ZINC000150605654 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc([C@@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@H]2O)ccc1O ZINC000150605657 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@@H](O[C@@H]3[C@H](Oc4ccc([C@@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@H]2O)ccc1O ZINC000150605660 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](O[C@@H]3[C@H](Oc4ccc([C@@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@H]2O)ccc1O ZINC000150605663 KC Annotated Anodyne CCOC(=O)C[C@H](NCCCN[C@@H](CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000150613655 KC Annotated Anodyne CCOC(=O)C[C@H](NCCCN[C@H](CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000150613658 KC Annotated Anodyne CCOC(=O)C[C@H](NCCCN[C@H](CC(=O)OCC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC ZINC000150613661 KC Annotated Anodyne CCOC(=O)C[C@@H](NCCCN[C@H](CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000150613663 KC Annotated Anodyne C/C=C1\NC(=O)[C@H](CC)NC(=O)CNC(=O)[C@](C)(C(C)=O)NC(=O)[C@H](Cc2c[nH]c3c(OC)cccc23)NC(=O)c2csc(n2)[C@H](C)NC(=O)CN(C)C1=O ZINC000150649908 KC Annotated Anodyne COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)o1)N1C(=O)CN(CCO)C(=O)[C@@]21Cc1ccccc1 ZINC000015941141 KC Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1 ZINC000159314281 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@H](N)CC(C)C)nn3)CC2)n1 ZINC000159314411 KC Annotated Mild CC(C)C[C@@H](CN)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)CNC[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)O ZINC000159650195 KC Annotated Anodyne Cc1cc(O)c2c(c1)[C@](O)(c1ccc3c(c1O)C(=O)c1c(O)cc(C)cc1[C@]3(O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000160453307 KC Annotated Anodyne CS[C@]1(C(C)C)C(=O)N2C(=C[C@]3([C@]45c6ccccc6N[C@H]4N4C(=O)[C@H](CO)N(C)C(=O)[C@@]4(O)[C@H]5O)c4ccccc4N[C@H]23)C(=O)N1C ZINC000161334871 KC Annotated Anodyne CCCCCC[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 ZINC000161397404 KC Annotated Anodyne CS[C@@]1(C(C)C)C(=O)N2C(=C[C@]3([C@]45c6ccccc6N[C@H]4N4C(=O)[C@H](CO)N(C)C(=O)[C@@]4(O)[C@H]5O)c4ccccc4N[C@H]23)C(=O)N1C ZINC000161573287 KC Annotated Anodyne 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)CNC(=O)CN(C)C1=O ZINC000161853768 KC 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](N2CCOC[C@@H]2C#N)[C@H](O)[C@H](C)O1 ZINC000161921133 KC Annotated Clean CCCCC[C@@H](CC(=O)N1N=CCC[C@@H]1C(=O)N[C@H]1COC(=O)[C@H]2CCC=NN2C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O)C(=O)O ZINC000161929499 KC Annotated Anodyne NC1=N[C@@H]2N3C(N)=N[C@H](O)[C@@]34[C@H](Cl)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H]4[C@]2(O)N1 ZINC000161975290 KC Annotated Reactive NC1=N[C@H]2N3C(N)=N[C@H](O)[C@@]34[C@H](Cl)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H]4[C@@]2(O)N1 ZINC000161975434 KC 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@H](C)O1 ZINC000162003376 KC Annotated Mild 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@H](C)O1 ZINC000162020196 KC 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](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CCN)[C@H](O)[C@H](C)O1 ZINC000162328983 KC Annotated Clean CSS[C@@]1(C(C)C)C(=O)N2C(=C[C@]3([C@]45c6ccccc6N[C@H]4N4C(=O)[C@H](CO)N(C)C(=O)[C@@]4(O)[C@H]5O)c4ccccc4N[C@H]23)C(=O)N1C ZINC000162381117 KC Annotated Reactive O=C(Cc1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OC/C(=C/CO)CO)[C@H](OC(=O)Cc2ccc(O)c(O)c2)[C@H](OC(=O)Cc2ccc(O)c(O)c2)[C@@H]1O ZINC000162488603 KC Annotated Clean CSS[C@]1(C(C)C)C(=O)N2C(=C[C@]3([C@]45c6ccccc6N[C@H]4N4C(=O)[C@H](CO)N(C)C(=O)[C@@]4(O)[C@H]5O)c4ccccc4N[C@H]23)C(=O)N1C ZINC000162627321 KC Annotated Reactive COc1cc(O)c(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(COC(=O)/C=C/c6ccc(O)cc6)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(OC)c3c2=O)cc1OC ZINC000162845653 KC Annotated Anodyne Cc1cc(O)c2c(c1)[C@](O)([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 ZINC000162995407 KC Annotated Anodyne CC(=O)N[C@H]1[C@H](OCC(=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 ZINC000163210048 KC Annotated Clean CCCCCC/C=C\CC(=O)N[C@@H](CO)C(=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 ZINC000163230054 KC Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCN(CCN)CCO)co2)cc1 ZINC000163584069 KC Annotated Mild Cc1ccc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCN(CCN)CCO)co2)cc1 ZINC000163584170 KC Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163586265 KC Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccccc3C)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163586350 KC Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163594524 KC Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163594659 KC Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163596104 KC Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163596224 KC Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163602200 KC Annotated Mild Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(=O)OCCN(CCN)CCO)cc1 ZINC000163602314 KC 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](CCc2ccc(O)cc2)NC(=O)[C@@H](CCC(=O)O)NC1=O ZINC000163814224 KC Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@H]2O)OC=C2C(=O)OCC[C@H]21 ZINC000165980134 KC Annotated Mild CO[C@H]1C=CC(C(=O)Nc2cccc(CNc3ncnc4c3=C[C@H](CN3CCN(C)CC3)CC=4C(N)=O)c2)=CC1 ZINC000167002754 KC Annotated Anodyne CO[C@@H]1C=CC(C(=O)Nc2cccc(CNc3ncnc4c3=C[C@H](CN3CCN(C)CC3)CC=4C(N)=O)c2)=CC1 ZINC000167002850 KC Annotated Anodyne CO[C@H]1C=CC(C(=O)Nc2cccc(CNc3ncnc4c3=C[C@@H](CN3CCN(C)CC3)CC=4C(N)=O)c2)=CC1 ZINC000167002938 KC Annotated Anodyne CO[C@@H]1C=CC(C(=O)Nc2cccc(CNc3ncnc4c3=C[C@@H](CN3CCN(C)CC3)CC=4C(N)=O)c2)=CC1 ZINC000167003011 KC Annotated Anodyne NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCNO ZINC000168082418 KC 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](O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169289437 KC Annotated Anodyne C[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 ZINC000169289636 KC Annotated Anodyne in-man C[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 ZINC000169289637 KC Annotated Anodyne in-man CO[C@]1([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](O)[C@@H]1O ZINC000169290192 KC Annotated Anodyne CO[C@@]1([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](O)[C@@H]1O ZINC000169290193 KC Annotated Anodyne CO[C@]1([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](O)[C@@H]1O ZINC000169290194 KC Annotated Anodyne CO[C@@]1([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](O)[C@@H]1O ZINC000169290195 KC 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)[nH]c4=O)[C@@H]4OC(C)(C)O[C@@H]34)[C@@H]3OC(C)(C)O[C@@H]32)c(=O)[nH]c1=O ZINC000169290526 KC 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)[nH]c4=O)[C@@H]4OC(C)(C)O[C@@H]34)[C@@H]3OC(C)(C)O[C@@H]32)c(=O)[nH]c1=O ZINC000169290527 KC 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)[nH]c4=O)[C@@H]4OC(C)(C)O[C@@H]34)[C@@H]3OC(C)(C)O[C@@H]32)c(=O)[nH]c1=O ZINC000169290528 KC 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)[nH]c4=O)[C@@H]4OC(C)(C)O[C@@H]34)[C@@H]3OC(C)(C)O[C@@H]32)c(=O)[nH]c1=O ZINC000169290529 KC 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@@H](O)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H]1O ZINC000169290724 KC 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@@H](O)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H]1O ZINC000169290726 KC 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@@H](O)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H]1O ZINC000169290728 KC 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@@H](O)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H]1O ZINC000169290729 KC Annotated Anodyne COC(=O)CN1C(=O)[C@@]2(C(=O)OC)O[C@@]1(c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000169290855 KC Annotated Bother COC(=O)CN1C(=O)[C@@]2(C(=O)OC)O[C@]1(c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000169290857 KC Annotated Bother COC(=O)CN1C(=O)[C@]2(C(=O)OC)O[C@]1(c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000169290859 KC 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]1O ZINC000169291204 KC Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000169291306 KC Annotated Clean 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(\CO)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]12C ZINC000169291648 KC 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]3[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O ZINC000169291748 KC Annotated Anodyne CSCC[C@@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@@H](C(=O)N/C=C1\C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@@H](C)N(C)C(=O)[C@@H]1Cc2cc(O)ccc2C(C)(C)N1 ZINC000169291993 KC Annotated Anodyne CSCC[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@@H](C(=O)N/C=C1\C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@@H](C)N(C)C(=O)[C@@H]1Cc2cc(O)ccc2C(C)(C)N1 ZINC000169291994 KC Annotated Anodyne CSCC[C@@H](NC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@@H](C(=O)N/C=C1\C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@@H](C)N(C)C(=O)[C@@H]1Cc2cc(O)ccc2C(C)(C)N1 ZINC000169291995 KC Annotated Anodyne CSCC[C@H](NC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@@H](C(=O)N/C=C1\C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@@H](C)N(C)C(=O)[C@@H]1Cc2cc(O)ccc2C(C)(C)N1 ZINC000169291996 KC 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@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O ZINC000169292293 KC 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]2OC(=O)c1ccccc1 ZINC000169292436 KC Annotated Anodyne in-man COC[C@]12CN(C=O)[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[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1 ZINC000169292479 KC Annotated Anodyne 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@]12O ZINC000169293082 KC Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC(=O)O)nn3)CC2)n1 ZINC000169293093 KC Annotated Mild C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2O[C@@H]2O[C@@H](CNC(=O)c3ccccc3)[C@@H](O)[C@@H](O[C@@H](Cc3ccccc3)C(=O)O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169293279 KC Annotated Anodyne C[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2O[C@@H]2O[C@@H](CNC(=O)c3ccccc3)[C@@H](O)[C@@H](O[C@@H](Cc3ccccc3)C(=O)O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169293280 KC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2O[C@@H]2O[C@@H](CNC(=O)c3ccccc3)[C@@H](O)[C@@H](O[C@@H](Cc3ccccc3)C(=O)O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169293281 KC Annotated Anodyne C[C@H]1O[C@H](O[C@@H]2CCCC[C@@H]2O[C@@H]2O[C@@H](CNC(=O)c3ccccc3)[C@@H](O)[C@@H](O[C@@H](Cc3ccccc3)C(=O)O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169293282 KC 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](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169293668 KC 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](CCC(=O)O)n3cc([C@H](N)CC(C)C)nn3)CC2)n1 ZINC000169293669 KC 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](CCC(=O)O)n3cc([C@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169293671 KC 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](CCC(=O)O)n3cc([C@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169293672 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1 ZINC000169293762 KC Annotated Mild C[C@@H](O)[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1([C@@]45c6ccccc6N[C@@H]4N4C(=O)[C@@]6(C)SS[C@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O ZINC000169293808 KC Annotated Reactive C[C@H](O)[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1([C@@]45c6ccccc6N[C@@H]4N4C(=O)[C@@]6(C)SS[C@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O ZINC000169293809 KC 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@@](C)(O)C(=O)O[C@@H]([C@H](OC(=O)c1ccco1)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000169293884 KC 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)(O)C(=O)O[C@@H]([C@H](OC(=O)c1ccco1)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000169293885 KC Annotated Anodyne CN(C)c1nc(N)nc(CN(CCCNCCCCCCCCCNCCCN(Cc2nc(N)nc(N(C)C)n2)Cc2nc(N)nc(N(C)C)n2)Cc2nc(N)nc(N(C)C)n2)n1 ZINC000169294393 KC Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)n1 ZINC000169294527 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCSC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169294536 KC Annotated Mild C[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 ZINC000169294642 KC Annotated Anodyne C[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 ZINC000169294643 KC Annotated Anodyne C[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 ZINC000169294644 KC Annotated Anodyne C[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 ZINC000169294645 KC Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)n1 ZINC000169294703 KC Annotated Mild CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CC[C@@H]4C[C@@H]4[C@H](NC(=O)c4ccn(C)n4)C(=O)N3C2)ccn1 ZINC000169294780 KC Annotated Anodyne CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CC[C@@H]4C[C@H]4[C@H](NC(=O)c4ccn(C)n4)C(=O)N3C2)ccn1 ZINC000169294781 KC Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000169294895 KC Annotated Clean O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)[C@@H]1O[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O ZINC000169294909 KC Annotated Anodyne O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)[C@@H]1O[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O ZINC000169294910 KC Annotated Anodyne O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)[C@H]1O[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O ZINC000169294911 KC Annotated Anodyne O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)[C@H]1O[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O ZINC000169294912 KC Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000169296138 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000169296140 KC Annotated Mild CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N([C@@H](C)c5ccccc5)C(=O)[C@H]4CC[C@@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169296684 KC Annotated Mild CC[C@H](C)C[C@H]1CC[C@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N(CC(=O)OC(C)(C)C)[C@@H](C)C(=O)NCC(=O)N3NCCC[C@H]3C(=O)N(O)[C@H](C)C(=O)O[C@H]2C(C)C)O[C@@H]1C ZINC000169297050 KC Annotated Anodyne CC[C@H](C)C[C@H]1CC[C@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N(OCc3ccccc3)[C@@H](C)C(=O)NCC(=O)N3NCCC[C@H]3C(=O)N(O)[C@H](C)C(=O)O[C@H]2C(C)C)O[C@@H]1C ZINC000169297075 KC Annotated Anodyne CC[C@H](C)C[C@H]1CC[C@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N(OCc3ccccc3)[C@@H](C)C(=O)NCC(=O)N3NCCC[C@H]3C(=O)N[C@H](C)C(=O)O[C@H]2C(C)C)O[C@@H]1C ZINC000169297078 KC 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)CCOCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000169297184 KC Annotated Clean CCCCCCCCOc1ccc(C(=O)N[C@H]2CCCNC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc3ccc(O)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC2=O)cc1 ZINC000169297686 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000169297740 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1 ZINC000169297923 KC Annotated Mild C[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 ZINC000169298385 KC Annotated Anodyne C[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 ZINC000169298386 KC Annotated Anodyne C[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 ZINC000169298387 KC Annotated Anodyne C[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 ZINC000169298388 KC Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1 ZINC000169298593 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCCN)nn3)CC2)n1 ZINC000169298703 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000169300051 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1 ZINC000169300125 KC 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000169300199 KC 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@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000169300321 KC 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](NCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000169300387 KC Annotated Clean CC[C@H](C)[C@@H](/N=C1/c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21)C(=O)O ZINC000169300619 KC Annotated Mild CC[C@H](C)[C@H](/N=C1/c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21)C(=O)O ZINC000169300621 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000169300917 KC Annotated Mild C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CF)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000169300918 KC 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](NCCOCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000169300928 KC Annotated Clean CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000169300962 KC 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](O)[C@H](OC)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000169300964 KC 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](CC(C)C)NC(=O)CN)[C@@H](O)[C@@H](C)O1 ZINC000169301224 KC 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)CN)[C@@H](O)[C@@H](C)O1 ZINC000169301225 KC 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)CN)[C@@H](O)[C@@H](C)O1 ZINC000169301226 KC Annotated Clean O=C(O)C[C@@H]1C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@@H]2COC(=O)c1cc(O)c(O)c(O)c1 ZINC000169301240 KC Annotated Clean O=C(O)C[C@@H]1C(=O)O[C@@H]2[C@H](COC(=O)c3cc(O)c(O)c(O)c3)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@H](O)C(=O)O4)[C@H]2OC(=O)c1cc(O)c(O)c(O)c1 ZINC000169301241 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)C[C@@H](NC(C)=O)C(=O)O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301824 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)C[C@H](NC(C)=O)C(=O)O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301825 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)C[C@@H](NC(C)=O)C(=O)O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301826 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC[C@@H](NC(C)=O)C(N)=O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301918 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC[C@H](NC(C)=O)C(N)=O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301919 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC[C@@H](NC(C)=O)C(N)=O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301920 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC[C@@H](NC(C)=O)C(=O)O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301923 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC[C@H](NC(C)=O)C(=O)O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301924 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC[C@@H](NC(C)=O)C(=O)O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169301925 KC Annotated Clean 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](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169301974 KC 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](CCC(=O)O)n3cc([C@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169301976 KC 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](CCC(=O)O)n3cc([C@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169301977 KC 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]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 ZINC000169303399 KC 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)NCCNCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000169303816 KC 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)NCCNCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000169303819 KC Annotated Clean CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@@H]2C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169304279 KC Annotated Mild CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C[C@@H](/C=C/Sc3cc[n+](C)cc3)S[C@@H]12)c1nsc(N)n1 ZINC000169304567 KC Annotated Mild C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@@H]3[C@@H](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 ZINC000169304695 KC Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@H]2[C@]2(CO[C@H](C(=O)OC)[C@H]2[C@]1(C)[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@@H]2OC=C[C@@]21O)[C@@H](O)C[C@H]3O ZINC000169304808 KC Annotated Anodyne COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)C(=O)O[C@@H]3C[C@H]1[C@H](C)[C@@H](O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000169306214 KC 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@@H](O)[C@](OC(C)=O)([C@H]5[C@@H]6OC(=O)c5ccccc5)[C@H]([C@H]13)[C@H](OC)[C@H]24 ZINC000169306384 KC Annotated Anodyne Cn1c(CN2C(=O)CN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169306940 KC Annotated Mild Cn1c(CN2C(=O)CN(c3ccc(C(N)=O)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169306941 KC Annotated Mild Cn1c(CN2C(=O)CN(c3cccc(S(N)(=O)=O)c3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169306943 KC Annotated Mild Cn1c(CN2C(=O)CN(c3cccc(C(N)=O)c3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169306944 KC Annotated Mild Cn1c(CN2C(=O)CN(c3ccc(OCC(N)=O)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 ZINC000169306952 KC Annotated Mild COC(=O)C[C@H]1OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H]([C@@H](O)C[C@@]4(C)[C@H](C5=CC(=O)O[C@@H]5O)OC(=O)[C@H]5O[C@]543)[C@@]12C ZINC000169309549 KC Annotated Anodyne COC(=O)C[C@H]1OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H]([C@@H](O)C[C@@]4(C)[C@H](C5=CC(=O)O[C@H]5O)OC(=O)[C@H]5O[C@]543)[C@@]12C ZINC000169309551 KC Annotated Anodyne COC(=O)C[C@H]1OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H]([C@@H](O)C[C@@]4(C)[C@H](C5=C[C@@H](O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@@]12C ZINC000169309552 KC Annotated Anodyne COC(=O)C[C@H]1OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H]([C@@H](O)C[C@@]4(C)[C@H](C5=C[C@H](O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@@]12C ZINC000169309555 KC Annotated Anodyne CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H]([C@@H](O)C[C@@]4(C)[C@H](C5=CC(=O)O[C@@H]5O)OC(=O)[C@H]5O[C@]543)[C@@]12C ZINC000169309561 KC Annotated Anodyne CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H]([C@@H](O)C[C@@]4(C)[C@H](C5=CC(=O)O[C@H]5O)OC(=O)[C@H]5O[C@]543)[C@@]12C ZINC000169309563 KC Annotated Anodyne CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H]([C@@H](O)C[C@@]4(C)[C@H](C5=C[C@@H](O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@@]12C ZINC000169309564 KC Annotated Anodyne CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H]([C@@H](O)C[C@@]4(C)[C@H](C5=C[C@H](O)OC5=O)OC(=O)[C@H]5O[C@]543)[C@@]12C ZINC000169309565 KC Annotated Anodyne CC(=O)O[C@@H](CC(=O)O)[C@@]1(C)[C@H](C(C)(C)O)CC(=O)[C@]2(C)[C@@H]1[C@@H](O)C[C@@]1(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@]312 ZINC000169309569 KC Annotated Anodyne CC(=O)O[C@@H](CC(=O)O)[C@@]1(C)[C@H](C(C)(C)O)CC(=O)[C@]2(C)[C@@H]1[C@@H](O)C[C@@]1(C)[C@H](C3=C[C@H](O)OC3=O)OC(=O)[C@H]3O[C@]312 ZINC000169309570 KC Annotated Anodyne CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@@]2(C)[C@@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@H]3O[C@]321 ZINC000169309572 KC Annotated Anodyne CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@@]2(C)[C@@H](C3=CC(=O)O[C@H]3O)OC(=O)[C@H]3O[C@]321 ZINC000169309573 KC Annotated Anodyne CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@]321 ZINC000169309574 KC Annotated Anodyne CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)OC(=O)[C@H]3O[C@]321 ZINC000169309576 KC 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](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(C)=O)[C@H](O)[C@H](C)O1 ZINC000169310339 KC Annotated Clean Cn1c2c(c(=O)n(C)c1=O)[C@]1(C(=O)N(Cc3cn(-c4ccc([N+](=O)[O-])cc4)nn3)c3ccccc31)C(C#N)=C(N)O2 ZINC000169310545 KC Annotated Reactive Cn1c2c(c(=O)n(C)c1=O)[C@@]1(C(=O)N(Cc3cn(-c4ccc([N+](=O)[O-])cc4)nn3)c3ccccc31)C(C#N)=C(N)O2 ZINC000169310546 KC Annotated Reactive Cc1ccc(-n2cc(CN3C(=O)[C@]4(C(C#N)=C(N)Oc5c4c(=O)n(C)c(=O)n5C)c4ccccc43)nn2)cc1 ZINC000169310549 KC Annotated Reactive Cc1ccc(-n2cc(CN3C(=O)[C@@]4(C(C#N)=C(N)Oc5c4c(=O)n(C)c(=O)n5C)c4ccccc43)nn2)cc1 ZINC000169310550 KC Annotated Reactive COc1ccc(-n2cc(CN3C(=O)[C@]4(C(C#N)=C(N)Oc5c4c(=O)n(C)c(=O)n5C)c4ccccc43)nn2)cc1 ZINC000169310551 KC Annotated Reactive COc1ccc(-n2cc(CN3C(=O)[C@@]4(C(C#N)=C(N)Oc5c4c(=O)n(C)c(=O)n5C)c4ccccc43)nn2)cc1 ZINC000169310552 KC Annotated Reactive C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1 ZINC000169313541 KC 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](CO)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000169313919 KC Annotated Mild CCOC(=O)CCN1C(=O)[C@H]2CC[C@@H]3/C(=N/NC(=O)OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000169314424 KC 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](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(C)=O)[C@H](O)[C@H](C)O1 ZINC000169315647 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@@H](SCCO)C1=O)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@H](C)O1 ZINC000169316053 KC Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@@H](SCCO)C1=O)C[C@@H]3O[C@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@H](C)O1 ZINC000169316055 KC 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](N2CCOCC2)[C@@H](O)[C@H](C)O1 ZINC000169316830 KC 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](N2CCOCC2)[C@@H](O)[C@H](C)O1 ZINC000169316832 KC Annotated Reactive CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](O)[C@H](O)CO2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000169317106 KC Annotated Clean CC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000169317107 KC Annotated Clean CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](O)[C@@H](CO)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000169317112 KC Annotated Clean C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@@H]3[C@@H]2[C@]12CO[C@](OC)(C(=O)OC)[C@H]2[C@@]1(C)[C@@]32O[C@H]3C[C@@H]([C@@]4(OC)CCO[C@@H]4OC)[C@@](C)(O2)[C@]31O ZINC000169317514 KC Annotated Anodyne CC(C)[C@H](O)C(=O)O[C@@H]1CC(=O)OCC2=C3[C@H](O)[C@H](O)[C@@H](c4ccoc4)[C@]3(C)[C@@H](OC(=O)[C@H](O)C(C)C)[C@H](O)[C@@H]2[C@]1(C)[C@H]1CC(=O)OC[C@@]1(C)O ZINC000169317554 KC Annotated Anodyne CC(C)[C@H](O)C(=O)O[C@H]1[C@H](O)[C@H]2C(=C3[C@H](O)[C@H](O)[C@@H](c4ccoc4)[C@@]31C)COC(=O)C[C@@H](OC(=O)[C@@H](O)C(C)C)[C@@]2(C)[C@H]1CC(=O)OC[C@@]1(C)O ZINC000169317555 KC Annotated Anodyne CC(C)[C@@H](O)C(=O)O[C@H]1[C@H](O)[C@H]2C(=C3[C@H](O)[C@H](O)[C@@H](c4ccoc4)[C@@]31C)COC(=O)C[C@@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H]1CC(=O)OC[C@@]1(C)O ZINC000169317557 KC Annotated Anodyne CC(C)[C@H](O)C(=O)O[C@H]1[C@H](O)[C@H]2C(=C3[C@H](O)[C@H](O)[C@@H](c4ccoc4)[C@@]31C)COC(=O)C[C@@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@H]1CC(=O)OC[C@@]1(C)O ZINC000169317559 KC Annotated Anodyne CC(=O)O[C@@H]1[C@H]2C(=C3[C@H](O)[C@H](O)[C@@H](c4ccoc4)[C@]3(C)[C@H]1OC(=O)[C@H](O)C(C)C)COC(=O)C[C@@H](OC(=O)[C@@H](O)C(C)C)[C@@]2(C)[C@@H](CC(=O)O)[C@@](C)(O)CO ZINC000169317571 KC Annotated Anodyne CC(=O)O[C@@H]1[C@H]2C(=C3[C@H](O)[C@H](O)[C@@H](c4ccoc4)[C@]3(C)[C@H]1OC(=O)[C@H](O)C(C)C)COC(=O)C[C@@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@@H](CC(=O)O)[C@@](C)(O)CO ZINC000169317576 KC 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](N)[C@H](O)[C@H](C)O1 ZINC000169317597 KC Annotated Clean C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[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]5OCC[C@@]54O)[C@@H]4[C@@](OC)(C(=O)OC)OC[C@@]14[C@@H]32 ZINC000169317769 KC Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[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]5OCC[C@@]54O)[C@@H]4[C@@](OC)(C(=O)OC)OC[C@@]14[C@@H]32 ZINC000169317771 KC Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[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]5OCC[C@@]54O)[C@@H]4[C@@](OC)(C(=O)OC)OC[C@@]14[C@@H]32 ZINC000169317774 KC 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@@]54O)[C@@H]4[C@@](OC)(C(=O)OC)OC[C@@]14[C@@H]32 ZINC000169317777 KC 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]3[C@@H]2[C@]12CO[C@](OC)(C(=O)OC)[C@H]2[C@](C)([C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@@H]2OCC[C@@]21O)[C@H]3O ZINC000169317779 KC 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]3[C@@H](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 ZINC000169317806 KC 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]5OC=C[C@@]54O)[C@@H]4[C@@](O)(C(=O)OC)OC[C@@]14[C@@H]32 ZINC000169317830 KC 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](C)NC(=O)[C@@H](N)CC(C)C)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000169319144 KC Annotated Clean CC(=O)OCO[P@@]1(=O)OC[C@@H]2O[C@@H](N3C(Sc4ccc(Cl)cc4)=N[C@H]4C(=O)N=C(N)N=C43)[C@H](O)[C@@H]2O1 ZINC000169319563 KC Annotated Anodyne CC(=O)OCO[P@]1(=O)OC[C@@H]2O[C@@H](N3C(Sc4ccc(Cl)cc4)=N[C@H]4C(=O)N=C(N)N=C43)[C@H](O)[C@@H]2O1 ZINC000169319565 KC Annotated Anodyne CC(=O)OCO[P@@]1(=O)OC[C@@H]2O[C@@H](N3C(Sc4ccc(Cl)cc4)=N[C@@H]4C(=O)N=C(N)N=C43)[C@H](O)[C@@H]2O1 ZINC000169319567 KC Annotated Anodyne CC(=O)OCO[P@]1(=O)OC[C@@H]2O[C@@H](N3C(Sc4ccc(Cl)cc4)=N[C@@H]4C(=O)N=C(N)N=C43)[C@H](O)[C@@H]2O1 ZINC000169319568 KC Annotated Anodyne O=C1[C@@H]2[C@@H](C(=O)N1CN1CCSCC1)[C@@H]1[C@@H]2[C@@H]2C=C[C@@H]1[C@H]1C(=O)N(CN3CCSCC3)C(=O)[C@@H]21 ZINC000169319762 KC Annotated Anodyne O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]4[C@@H]5C(=O)N(CN6CCSCC6)C(=O)[C@@H]5[C@@H]34)[C@H]2C(=O)N1CN1CCSCC1 ZINC000169319765 KC Annotated Anodyne O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4[C@H]3[C@H]3C(=O)N(CN5CCSCC5)C(=O)[C@H]43)[C@H]2C(=O)N1CN1CCSCC1 ZINC000169319766 KC Annotated Anodyne NC1=NC(=O)[C@@H]2N=CN([C@@H]3O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@H]3OC(=O)c3ccc(C(=O)c4ccccc4)cc3)C2=N1 ZINC000169319954 KC Annotated Anodyne NC1=NC(=O)[C@H]2N=CN([C@@H]3O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@H]3OC(=O)c3ccc(C(=O)c4ccccc4)cc3)C2=N1 ZINC000169319956 KC Annotated Anodyne CCOC(=O)C(=O)Nc1cc(NC(=O)C(=O)OCC)cc(N/C(C)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)c1 ZINC000169320184 KC 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)On1nnc2ccccc21 ZINC000169320410 KC 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)On1nnc2ccccc21 ZINC000169320414 KC 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)OCc2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2)[C@H](O)[C@H](C)O1 ZINC000169320576 KC 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)OCc2ccccc2O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](C)O1 ZINC000169320577 KC Annotated Clean C/C(=N\N1CCN(CCO)CC1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O ZINC000169320602 KC Annotated Mild O=C(NC1CC1)[C@H]1O[C@@H](N2C=N[C@@H]3C(NCCc4cn(Cc5ccccn5)c5ccccc45)=NC=N[C@@H]32)[C@H](O)[C@@H]1O ZINC000169320965 KC Annotated Anodyne 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)O)ccc(C)c3oc-2c(C)c(=O)c1N)[C@@H](C)O)C(C)C ZINC000169324042 KC 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](NC(=O)CN(C)C)[C@H](O)[C@H](C)O1 ZINC000169325860 KC Annotated Clean COC(=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 ZINC000169326622 KC Annotated Clean CSCC[C@H](N)CSSC[C@@H](Cc1ccsc1)C(=O)N[C@@H](C)C(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000169326949 KC Annotated Reactive CSCC[C@H](N)CSSC[C@H](Cc1ccsc1)C(=O)N[C@@H](C)C(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000169326951 KC Annotated Reactive CONc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)Oc3ccc4ccccc4c3)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000169328401 KC Annotated Anodyne C#CCCO[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(NOCc3ccccc3)nc2=O)[C@H](O)[C@@H]1O ZINC000169328404 KC Annotated Mild C#CCCCO[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(NOCc3ccccc3)nc2=O)[C@H](O)[C@@H]1O ZINC000169328406 KC 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](O)[C@H](CO)O1 ZINC000169331243 KC 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(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000169331605 KC 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=O)[C@@H]1O ZINC000169331739 KC 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=O)[C@@H]1O ZINC000169331740 KC 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=O)[C@@H]1O ZINC000169331741 KC 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=O)[C@@H]1O ZINC000169331742 KC Annotated Clean CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(I)c(I)n4[C@@H]3C[C@]21O ZINC000169331832 KC Annotated Anodyne CC(=O)O[C@@H]1CO[C@@H](n2nc(CN(CCCl)CCCl)cc2C(N)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169332969 KC Annotated Reactive C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC(=O)O)nn3)CC2)n1 ZINC000169332995 KC 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)OCc2ccc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)cc2)[C@H](O)[C@H](C)O1 ZINC000169333080 KC 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](N)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000169333321 KC 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](N)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000169333323 KC 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](N)C(C)C)[C@@H](O)[C@@H](C)O1 ZINC000169333324 KC 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)[C@@H](O)C[C@@]4(COC(=O)[C@@H]1O)[C@@]2(C)[C@@]31CO1 ZINC000169333503 KC 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)[C@@H](O)C[C@@]4(COC(=O)[C@@H]1O)[C@@]2(C)[C@@]31CO1 ZINC000169333507 KC 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)[C@@H](O)C[C@@]4(COC(=O)[C@@H]1O)[C@@]2(C)[C@@]31CO1 ZINC000169333510 KC 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)[C@@H](O)C[C@@]4(COC(=O)[C@@H]1O)[C@@]2(C)[C@@]31CO1 ZINC000169333512 KC 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@H](O)[C@](OC(C)=O)([C@H]([C@H](OC)[C@H]32)[C@@H]14)[C@H]5[C@H]6OC(=O)c1ccccc1 ZINC000169333575 KC 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@H](O)[C@@](OC(C)=O)([C@H]5[C@H]6OC(=O)c5ccccc5)[C@@H]([C@H](OC)[C@H]32)[C@@H]14 ZINC000169333580 KC 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]2OC(=O)c1ccccc1 ZINC000169333583 KC 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]2OC(=O)c1ccccc1 ZINC000169333585 KC Annotated Anodyne COC(=O)C[C@H](NC(=O)Nc1ccc(/N=C/c2cnc3nc(NC(C)=O)[nH]c(=O)c3n2)cc1)C(=O)OC ZINC000169333677 KC Annotated Mild COC(=O)C[C@H](NC(=O)Nc1ccc(NCc2cnc3nc(NC(C)=O)[nH]c(=O)c3n2)cc1)C(=O)OC ZINC000169333680 KC Annotated Anodyne COC1=C2C(=C[C@@H](OC)[C@@H]1OC)CC[C@H](NO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)c1cc(=O)c(SC)ccc12 ZINC000169334208 KC Annotated Anodyne COC1=C2C(=C[C@H](OC)[C@@H]1OC)CC[C@H](NO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)c1cc(=O)c(SC)ccc12 ZINC000169334210 KC Annotated Anodyne O=C(NCc1cc(CNC(=O)c2cc(S(=O)(=O)O)cc(O)c2O)cc(CNC(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)c1cc(S(=O)(=O)O)cc(O)c1O ZINC000169334534 KC Annotated Clean O=C(NCCCCN(CCCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)C(=O)c1cc(S(=O)(=O)O)cc(O)c1O)c1cc(S(=O)(=O)O)cc(O)c1O ZINC000169334537 KC Annotated Clean O=C(NCc1cc(S(=O)(=O)O)cc(O)c1O)c1cc(C(=O)NCc2cc(S(=O)(=O)O)cc(O)c2O)cc(C(=O)NCc2cc(S(=O)(=O)O)cc(O)c2O)c1 ZINC000169334540 KC Annotated Clean 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)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000169335038 KC Annotated Clean Cc1ccc(S(=O)(=O)NCCC(=O)OC[C@H]2O[C@@H]3[C@H](Oc4nc(=N)ccn43)[C@@H]2OC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000169335384 KC Annotated Anodyne N=c1ccn2c(n1)O[C@@H]1[C@H](OC(=O)CCN3C(=O)c4ccccc4C3=O)[C@@H](COC(=O)CCN3C(=O)c4ccccc4C3=O)O[C@H]12 ZINC000169335389 KC Annotated Anodyne CCOC(=O)C(=O)Nc1cc(NC(=O)C(=O)OCC)cc(N/C(O)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)c1 ZINC000169336188 KC Annotated Reactive CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N=C4C=CC(=Nc5c(C)c(O)c6c(c5O)[C@H](COC(N)=O)[C@@]5(OC)[C@@H]7N[C@@H]7CN65)C=C4)C3=O)N1C[C@H]1N[C@H]12 ZINC000169337667 KC 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(CCCN=C(N)N)nn3)CC2)n1 ZINC000169339028 KC 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](OC)[C@H](C)O1 ZINC000169339728 KC Annotated Clean C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000169339971 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000169339974 KC 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@@]5(C)O[C@@H]5C(=O)OC[C@@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000169340494 KC 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(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000169340496 KC 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(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000169340497 KC 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(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000169340499 KC Annotated Anodyne O=c1nc(NOCCCc2ccc(Br)cc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000169340936 KC Annotated Anodyne O=c1nc(NOCCCc2cccc(I)c2)ccn1[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000169340938 KC Annotated Anodyne O=c1nc(NOCCCc2ccc(I)cc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000169340940 KC Annotated Anodyne O=c1nc(NOCCCc2ccc3ccccc3c2)ccn1[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O ZINC000169340960 KC Annotated Anodyne N#CC(CCONc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1)(c1ccccc1)c1ccccc1 ZINC000169340962 KC 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]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000169341209 KC Annotated Mild CC(=O)N[C@@H]1[C@H](OP(=O)(O)O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@H](C)C(=O)N[C@@H](C)[P@@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O ZINC000169341383 KC Annotated Anodyne CC(=O)N[C@H]1[C@H](OP(=O)(O)O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@H](C)C(=O)N[C@@H](C)[P@@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O ZINC000169341386 KC Annotated Anodyne 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(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O ZINC000169341416 KC 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@H]24 ZINC000169341579 KC 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@H]24 ZINC000169341581 KC 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@@H]42 ZINC000169341583 KC 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@H]24 ZINC000169341584 KC Annotated Mild COC(=O)[C@@H](CCOCCCN[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 ZINC000169341763 KC Annotated Clean COC(=O)[C@H](CCOCCCN[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 ZINC000169341765 KC Annotated Clean COC(=O)[C@@H](CCOCCCN[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 ZINC000169341766 KC Annotated Clean COC(=O)[C@H](CCOCCCN[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 ZINC000169341769 KC Annotated Clean C[C@@H](O)[C@@H]1/C=C\C=C/C(=O)O[C@@H]2C[C@@H]3O[C@@H]4[C@@H]5O[C@@]5(C)CC[C@@]4(COC(=O)[C@@H]4O[C@@]4(C)[C@@H](O)CO1)[C@@]2(C)[C@@]31CO1 ZINC000169343386 KC Annotated Anodyne C[C@@H](O)[C@@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3O[C@@H]4[C@@H]5O[C@@]5(C)CC[C@@]4(COC(=O)[C@@H]4O[C@@]4(C)[C@@H](O)CO1)[C@@]2(C)[C@@]31CO1 ZINC000169343387 KC Annotated Anodyne C[C@@H](O)[C@@H]1/C=C\C=C\C(=O)O[C@@H]2C[C@@H]3O[C@@H]4[C@@H]5O[C@@]5(C)CC[C@@]4(COC(=O)[C@@H]4O[C@@]4(C)[C@@H](O)CO1)[C@@]2(C)[C@@]31CO1 ZINC000169343389 KC Annotated Anodyne C[C@@H](O)[C@@H]1/C=C/C=C/C(=O)O[C@@H]2C[C@@H]3O[C@@H]4[C@@H]5O[C@@]5(C)CC[C@@]4(COC(=O)[C@@H]4O[C@@]4(C)[C@@H](O)CO1)[C@@]2(C)[C@@]31CO1 ZINC000169343391 KC Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC(=O)O)nn3)CC2)n1 ZINC000169343667 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C[C@H](C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC(=O)O)nn3)CC2)n1 ZINC000169343669 KC 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)[C@@H](O)[C@@H](C)O1 ZINC000169343814 KC 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)[C@@H](O)[C@@H](C)O1 ZINC000169343816 KC 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)[C@@H](O)[C@@H](C)O1 ZINC000169343818 KC 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)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000169344512 KC 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)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000169344514 KC 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)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000169344516 KC 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)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000169344518 KC 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)CNCCCNC[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 ZINC000169345767 KC Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@@H](O)CNCCCNC[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 ZINC000169345768 KC 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)CNCCCNC[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 ZINC000169345770 KC Annotated Anodyne CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCCCNC[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 ZINC000169345772 KC Annotated Anodyne COc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OCC(=O)NN)[C@@H](O)c1cc2c(cc1-3)OCO2 ZINC000169346596 KC Annotated Reactive COc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OCC(=O)NN)[C@H](O)c1cc2c(cc1-3)OCO2 ZINC000169346598 KC 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=C5C[C@](C)(C(=O)O)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 ZINC000169347542 KC 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=C5C[C@](C)(C(=O)O)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 ZINC000169347545 KC Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@@H]([C@@H](C)CC)n3cc([C@@H](N)COC(=O)C(F)(F)F)nn3)CC2)n1 ZINC000169347606 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@@H]([C@@H](C)CC)n3cc([C@@H](N)COC(=O)C(F)(F)F)nn3)CC2)n1 ZINC000169347607 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@@H]([C@@H](C)CC)n3cc([C@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@@H]([C@@H](C)CC)n3cc([C@@H](N)COC(=O)C(F)(F)F)nn3)CC2)n1 ZINC000169347609 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@@H]([C@@H](C)CC)n3cc([C@@H](N)COC(=O)C(F)(F)F)nn3)CC2)n1 ZINC000169347611 KC Annotated Mild COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](O)CO)C[C@@H]3O[C@@H]1C[C@@H](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000169348519 KC Annotated Clean CC(C)[C@H]1NC(=O)c2cc(cc(NC(=O)CCCCCNC(=O)c3ccc(NNC(=O)OC(C)(C)C)nc3)c2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O ZINC000169348557 KC Annotated Reactive CC(=O)O[C@H]1[C@@H]2[C@](C)(C=C[C@@H](OC(C)=O)[C@@]2(C)O)[C@@H](O)C[C@@H](OC(C)=O)/C(C)=C/[C@@H]2OC(=O)[C@]3(C)O[C@@]213 ZINC000169348784 KC Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[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]5C[C@H](OC)C[C@]45O)[C@@H]4[C@@H](C(=O)OC)OC[C@@]14[C@@H]32 ZINC000169348977 KC Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[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]5C[C@H](OC)C[C@]45O)[C@@H]4[C@@H](C(=O)OC)OC[C@@]14[C@@H]32 ZINC000169348980 KC Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[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]5C[C@H](OC)C[C@@]54O)[C@@H]4[C@@H](C(=O)OC)OC[C@@]14[C@@H]32 ZINC000169348982 KC 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)N2CCNC2=O)C3=N1 ZINC000169349576 KC Annotated Clean O=C(NCCNC(=O)[C@H]1O[C@@H](OCCc2c3ccccc3nc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1O[C@@H](OCCc2c3ccccc3nc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000169350134 KC Annotated Bother 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(F)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 ZINC000169351108 KC 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(F)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 ZINC000169351110 KC 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(F)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 ZINC000169351112 KC 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(F)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 ZINC000169351114 KC 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)cc(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 ZINC000169351683 KC 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)cc(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 ZINC000169351685 KC 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)cc(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 ZINC000169351687 KC 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)cc(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 ZINC000169351688 KC Annotated Anodyne C[C@@H]1NC(=O)C/C=C\[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H]3C=C[C@H](O)[C@@H](COC1=O)O3)O2 ZINC000169354298 KC Annotated Anodyne C[C@@H]1NC(=O)C/C=C/[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](C)[C@@H]3C=C[C@H](O)[C@@H](COC1=O)O3)O2 ZINC000169354299 KC 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](CCC(=O)O)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1 ZINC000169354454 KC 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](CCC(=O)O)n3cc([C@H](N)CC(C)C)nn3)CC2)n1 ZINC000169354455 KC 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](CCC(=O)O)n3cc([C@H](N)CC(C)C)nn3)CC2)n1 ZINC000169354456 KC 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)[C@@H](O)C[C@@]4(COC(=O)[C@H]1O)[C@@]2(C)[C@@]31CO1 ZINC000169354785 KC 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)[C@@H](O)C[C@@]4(COC(=O)[C@H]1O)[C@@]2(C)[C@@]31CO1 ZINC000169354786 KC 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)[C@@H](O)C[C@@]4(COC(=O)[C@H]1O)[C@@]2(C)[C@@]31CO1 ZINC000169354787 KC 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)[C@@H](O)C[C@@]4(COC(=O)[C@H]1O)[C@@]2(C)[C@@]31CO1 ZINC000169354788 KC Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1 ZINC000169354837 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C[C@H](C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1 ZINC000169354838 KC 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]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000169354869 KC 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]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000169354870 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC(=O)O)nn3)CC2)n1 ZINC000169355105 KC Annotated Mild CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4CC[C@@H]23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169355191 KC Annotated Mild CC(=O)OC[C@@H]1O[C@@H](O/N=C2\C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4CC[C@@H]23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169355192 KC Annotated Mild CC(=O)OC[C@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4CC[C@@H]23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169355193 KC Annotated Mild CC(=O)OC[C@H]1O[C@@H](O/N=C2\C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4CC[C@@H]23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169355194 KC Annotated Mild C/C=C\[C@H](C)[C@H]1O[C@@]1(C)[C@@H](O)[C@H]1COC(=O)[C@H](O)[C@@H](OC)[C@H](C)C(=O)[C@H](C)[C@@H](OC(C)=O)/C(C)=C\[C@H](C)C(=O)C[C@H](O)[C@@](O)(CO)C1=O ZINC000169355459 KC Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)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 ZINC000169355703 KC 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](CCCN=C(N)N)n3cc([C@H](N)[C@@H](C)CC)nn3)CC2)n1 ZINC000169355704 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCSC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000169355802 KC Annotated Mild CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C\[C@H](CC(=O)N[C@H](CC[S@@](C)=O)C(=O)N2)OC(=O)C[C@@H]1O ZINC000169356191 KC Annotated Reactive CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C\[C@H](CC(=O)N[C@H](CC[S@](C)=O)C(=O)N2)OC(=O)C[C@@H]1O ZINC000169356192 KC Annotated Reactive CC[C@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[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]5C[C@@H](OC)C[C@]45O)[C@@H]4[C@@H](C(=O)OC)OC[C@@]14[C@@H]32 ZINC000169356289 KC Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[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]5C[C@@H](OC)C[C@]45O)[C@@H]4[C@@H](C(=O)OC)OC[C@@]14[C@@H]32 ZINC000169356290 KC Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[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]5C[C@@H](OC)C[C@@]54O)[C@@H]4[C@@H](C(=O)OC)OC[C@@]14[C@@H]32 ZINC000169356291 KC Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4CC[C@@H]23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169356513 KC Annotated Mild CC(=O)OC[C@@H]1O[C@@H](O/N=C2\C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4CC[C@@H]23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169356514 KC Annotated Mild CC(=O)OC[C@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4CC[C@@H]23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169356515 KC Annotated Mild CC(=O)OC[C@H]1O[C@@H](O/N=C2\C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4CC[C@@H]23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169356516 KC Annotated Mild CC(=O)O[C@H]1C/C(C)=C/[C@@H]2OC(=O)[C@](C)(O)[C@]2(O)[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 ZINC000169356640 KC Annotated Anodyne O=C(O)C[C@@H]1C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@H](O)C(=O)O4)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@@H]2COC(=O)c1cc(O)c(O)c(O)c1 ZINC000169357131 KC 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)NCC(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000169357419 KC 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)NCC(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000169357420 KC 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)NCC(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000169357421 KC 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)NCC(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C ZINC000169357422 KC Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1[C@@H](O)C[C@@H](O)CCl)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)NCCC(=O)O)[C@@H](C)CC ZINC000169357833 KC Annotated Reactive CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1[C@H](O)C[C@@H](O)CCl)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)NCCC(=O)O)[C@@H](C)CC ZINC000169357834 KC Annotated Reactive C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCC(=O)O)nn3)CC2)n1 ZINC000169357900 KC Annotated Mild CNC[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 ZINC000169358368 KC Annotated Anodyne CNC[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 ZINC000169358369 KC Annotated Anodyne CNC[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 ZINC000169358370 KC Annotated Anodyne CNC[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 ZINC000169358371 KC Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@@H](SCCO)C1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000169358483 KC Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@@H](SCCO)C1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000169358484 KC 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)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000169358633 KC 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)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000169358634 KC 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)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000169358635 KC 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)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000169358636 KC Annotated Anodyne COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2cc4cc([C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O)nc(O)c4c(O)c21)C3=O ZINC000169358818 KC Annotated Mild COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2cc4cc([C@H](O)[C@H](O)[C@@H](O)[C@@H](C)O)nc(O)c4c(O)c21)C3=O ZINC000169358820 KC Annotated Mild COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1[C@@H](O)C(=O)N1[C@@H](C(=O)NC[C@@H]1N=Cc2cncnc21)c1ccccc1 ZINC000169359342 KC Annotated Anodyne COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@@H](O)C(=O)N1[C@@H](C(=O)NC[C@@H]1N=Cc2cncnc21)c1ccccc1 ZINC000169359344 KC Annotated Anodyne COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1[C@@H](O)C(=O)N1[C@@H](C(=O)NC[C@@H]1N=Cc2cncnc21)c1ccccc1 ZINC000169359346 KC Annotated Anodyne COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1[C@@H](O)C(=O)N1[C@@H](C(=O)NC[C@@H]1N=Cc2cncnc21)c1ccccc1 ZINC000169359347 KC 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)NCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000169359444 KC 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)NCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000169359445 KC 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)NCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000169359446 KC 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)NCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000169359447 KC Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(C)=O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169359521 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169359522 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000169359524 KC 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](Nc2c(OC)c(=O)c2=O)[C@@H](O)[C@H](C)O1 ZINC000169359614 KC 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](Nc2c(OC)c(=O)c2=O)[C@@H](O)[C@H](C)O1 ZINC000169359615 KC 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](Nc2c(OC)c(=O)c2=O)[C@@H](O)[C@H](C)O1 ZINC000169359616 KC 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(I)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 ZINC000169359839 KC 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(I)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 ZINC000169359840 KC 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(I)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 ZINC000169359841 KC 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(I)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 ZINC000169359842 KC Annotated Anodyne CCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C[C@@H](C)[C@@H]2OC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc3ccc(O)cc3)N(C)C(=O)[C@H]([C@@H](C)CC)N3C(=O)[C@H](CC[C@H]3O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]21 ZINC000169360574 KC Annotated Anodyne CCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C[C@H](C)[C@@H]2OC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc3ccc(O)cc3)N(C)C(=O)[C@H]([C@@H](C)CC)N3C(=O)[C@H](CC[C@H]3O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]21 ZINC000169360576 KC Annotated Anodyne COC(=O)[C@@H](CCOCCN[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 ZINC000169360768 KC Annotated Clean COC(=O)[C@H](CCOCCN[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 ZINC000169360769 KC Annotated Clean COC(=O)[C@@H](CCOCCN[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 ZINC000169360770 KC Annotated Clean COC(=O)[C@H](CCOCCN[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 ZINC000169360771 KC Annotated Clean CN(C)c1ccc2c(-c3ccc(C(=O)NCCCO[P@@](=O)(O)O[C@H]4[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]4O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 ZINC000169360936 KC Annotated Bother CC[C@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@H]4O[C@@H]5[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 ZINC000169361030 KC Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@H]4O[C@@H]5[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 ZINC000169361031 KC Annotated Anodyne NC(=O)C[C@@H]1NC(=O)[C@H](N)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)O)NC2=O ZINC000169361689 KC 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(C)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 ZINC000169361779 KC 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(C)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 ZINC000169361781 KC 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(C)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 ZINC000169361782 KC 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(C)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 ZINC000169361783 KC Annotated Anodyne 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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=O)[C@@H]2O)[C@@H](OC)[C@@]1(C)OC ZINC000169362595 KC 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=O)[C@@H]2O)O[C@@H](C)[C@@H](OC)[C@]1(C)OC ZINC000169362596 KC 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=O)[C@@H]2O)[C@@H](OC)[C@@]1(C)OC ZINC000169362597 KC Annotated Clean C[C@H]1C[C@H](O)N(CCCC2OCC3(CO2)COC(CCCN2C(=S)N[C@H](C)C[C@H]2O)OC3)C(=S)N1 ZINC000169363079 KC 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@H]1[C@H]2OC(=O)c1ccc(OC)cc1 ZINC000169363557 KC Annotated Anodyne 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CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](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 ZINC000169363799 KC Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](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 ZINC000169363800 KC Annotated Anodyne CNC(=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(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 ZINC000169363844 KC Annotated Anodyne CNC(=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(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 ZINC000169363845 KC Annotated Anodyne CNC(=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(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 ZINC000169363846 KC Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)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 ZINC000169364449 KC Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)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 ZINC000169364450 KC Annotated Anodyne NC(=O)C[C@@H]1NC(=O)[C@H](N)[C@H](O)c2ccc(cc2)Oc2cc3cc(c2O)Oc2ccc(cc2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)O)NC2=O ZINC000169365095 KC Annotated Anodyne CN1[C@H]2C[C@@H](C(=O)O)[C@@H]1[C@@H]1Cc3c(O)c(SCCO)c(SCCO)c(O)c3[C@H](CO)N1[C@H]2C#N ZINC000169365483 KC 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)OCC2=C(C(=O)OC(C)(C)C)N3C(=O)[C@@H](Cl)[C@@H]3S(=O)(=O)C2)[C@@H](O)[C@H](C)O1 ZINC000169365528 KC Annotated Reactive 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C[C@@H](O)[C@H]1/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]4O[C@@]4(C)[C@@H](O)CO1)[C@]2(C)[C@@]31CO1 ZINC000169366370 KC 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@@H](C)[C@H](O)C[C@]4(COC(=O)[C@@H]4O[C@@]4(C)[C@@H](O)CO1)[C@]2(C)[C@@]31CO1 ZINC000169366371 KC 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@@H](C)[C@H](O)C[C@]4(COC(=O)[C@@H]4O[C@@]4(C)[C@@H](O)CO1)[C@]2(C)[C@@]31CO1 ZINC000169366372 KC 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@@H](C)[C@H](O)C[C@]4(COC(=O)[C@@H]4O[C@@]4(C)[C@@H](O)CO1)[C@]2(C)[C@@]31CO1 ZINC000169366373 KC 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)CN)[C@@H](O)[C@@H](C)O1 ZINC000169366735 KC 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)CN)[C@@H](O)[C@@H](C)O1 ZINC000169366736 KC 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)CN)[C@@H](O)[C@@H](C)O1 ZINC000169366737 KC 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](CC(C)C)NC(=O)CN)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000169366823 KC 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](CC(C)C)NC(=O)CN)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000169366824 KC 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](CC(C)C)NC(=O)CN)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000169366825 KC 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)C(C)C)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000169366874 KC 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)C(C)C)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000169366875 KC 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)C(C)C)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000169366876 KC 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)C(C)C)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000169366877 KC 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)OCCNC(=O)c2cccc3c2N=C2C=CC=C[C@@H]2C3=O)C(N)=O)C(C)C)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000169367045 KC 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)OCCNC(=O)c2cccc3c2N=C2C=CC=C[C@@H]2C3=O)C(N)=O)C(C)C)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000169367046 KC 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)OCCNC(=O)c2cccc3c2N=C2C=CC=C[C@@H]2C3=O)C(N)=O)C(C)C)[C@@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000169367047 KC Annotated Anodyne O=C(O)c1ccccc1N[C@]12c3cccc(C(=O)O)c3N[C@@]3(CO[C@@H]4[C@H](O)CO[C@@H]43)[C@@H]1O[C@H]1[C@H](O)CO[C@@H]12 ZINC000169367123 KC Annotated Anodyne O=C(O)c1ccccc1N[C@]12c3cccc(C(=O)O)c3N[C@]3(CO[C@@H]4[C@H](O)CO[C@@H]43)[C@@H]1O[C@H]1[C@H](O)CO[C@@H]12 ZINC000169367124 KC Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@@H](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 ZINC000169367125 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](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 ZINC000169367126 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](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 ZINC000169367127 KC 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)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)[C@@H](O)[C@H](C)O1 ZINC000169367244 KC 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)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)[C@@H](O)[C@H](C)O1 ZINC000169367245 KC 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)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)[C@@H](O)[C@H](C)O1 ZINC000169367246 KC 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)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)[C@@H](O)[C@H](C)O1 ZINC000169367247 KC Annotated Clean O=C(O)CC[C@@H](NC(=O)C[C@@H]1O[C@@H](CNC(=O)c2ccccc2CSc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O ZINC000169368220 KC Annotated Anodyne O=C(O)CC[C@@H](NC(=O)C[C@H]1O[C@@H](CNC(=O)c2ccccc2CSc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O ZINC000169368222 KC Annotated Anodyne O=C(O)CC[C@@H](NC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccccc2CSc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O ZINC000169368224 KC Annotated Anodyne O=C(O)CC[C@@H](NC(=O)C[C@H]1O[C@H](CNC(=O)c2ccccc2CSc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O ZINC000169368225 KC 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)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000169368373 KC 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)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000169368374 KC 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)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000169368375 KC Annotated Anodyne O=C1OC[C@H]2O[C@@H](O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000169368497 KC Annotated Clean O=C1OC[C@H]2O[C@@H](O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]3[C@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000169368498 KC Annotated Clean O=C1OC[C@H]2O[C@@H](O)[C@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000169368499 KC 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)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000169368658 KC 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)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000169368659 KC 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)OCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000169369388 KC 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)OCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000169369389 KC Annotated Bother CC(=O)O[C@H]1C[C@]2(CO2)[C@H]2[C@](C)([C@H]1OC(C)=O)[C@]1(OC(C)=O)/C=C/C(CO)=C[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@]21OC(C)=O ZINC000169369472 KC Annotated Anodyne CC(=O)O[C@H]1C[C@]2(CO2)[C@H]2[C@](C)([C@H]1OC(C)=O)[C@]1(OC(C)=O)C=C/C(CO)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@]21OC(C)=O ZINC000169369473 KC Annotated Anodyne CC(=O)O[C@H]1C[C@]2(CO2)[C@H]2[C@](C)([C@H]1OC(C)=O)[C@]1(OC(C)=O)/C=C/C(CO)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@]21OC(C)=O ZINC000169369474 KC 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](N)[C@@H](O)[C@H](C)O1 ZINC000169369589 KC 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](N)[C@@H](O)[C@H](C)O1 ZINC000169369590 KC Annotated Reactive 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(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169370267 KC 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(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169370268 KC 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(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169370269 KC 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(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169370270 KC Annotated Anodyne C[C@@H](C(=O)NCCc1ccccc1)N(C(=O)C[C@H]1O[C@@H](COc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](CCC(=O)O)C(=O)O ZINC000169370290 KC Annotated Anodyne C[C@H](C(=O)NCCc1ccccc1)N(C(=O)C[C@H]1O[C@@H](COc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](CCC(=O)O)C(=O)O ZINC000169370291 KC 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)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169370349 KC 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)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169370350 KC 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)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169370351 KC 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)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000169370352 KC 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(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000169370567 KC 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(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000169370568 KC 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(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000169370569 KC 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(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000169370570 KC Annotated Anodyne 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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)O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169621773 KC 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)O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O ZINC000169621774 KC 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)O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169621775 KC 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)O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O ZINC000169621776 KC Annotated Anodyne CO[C@@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H]([C@@H](O)[C@H](O)[C@@H]5[C@H](C)CCC[C@H](C)CO)[C@]4(O)CC[C@@]3(O)[C@H]2O)OC[C@@H](O)[C@H]1O ZINC000169621787 KC Annotated Anodyne CO[C@@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H]([C@@H](O)[C@H](O)[C@@H]5[C@H](C)CCC[C@H](C)CO)[C@]4(O)CC[C@@]3(O)[C@H]2O)OC[C@@H](O)[C@@H]1O ZINC000169621788 KC Annotated Anodyne C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)CC=C4[C@@H](O)[C@@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169621789 KC Annotated Anodyne C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)CC=C4[C@@H](O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169621790 KC Annotated Anodyne C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@]45O[C@H]4[C@@H](O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)CC[C@]5(C)[C@H]3CC[C@@]21C ZINC000169621791 KC Annotated Anodyne C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@]45O[C@H]4[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)CC[C@]5(C)[C@H]3CC[C@@]21C ZINC000169621792 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@H](c4c(OC)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O ZINC000169634893 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@@H]2O[C@@H](O[C@@H]3[C@H](c4c(OC)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O ZINC000169634894 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@H](c4c(OC)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O ZINC000169634895 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@@H]2O[C@@H](O[C@@H]3[C@H](c4c(OC)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O ZINC000169634896 KC Annotated Anodyne CC(C)=CCc1c(O)c(O)c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)c2c1O[C@H](c1ccc(O)cc1)CC2=O ZINC000169636516 KC Annotated Clean CC(C)=CCc1c(O)c(O)c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)c2c1O[C@H](c1ccc(O)cc1)CC2=O ZINC000169636517 KC Annotated Clean CC(C)=CCc1c(O)c(O)c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)c2c1O[C@H](c1ccc(O)cc1)CC2=O ZINC000169636518 KC Annotated Clean CC(C)=CCc1c(O)c(O)c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)c2c1O[C@H](c1ccc(O)cc1)CC2=O ZINC000169636519 KC Annotated Clean C[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 ZINC000169637787 KC Annotated Anodyne C[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 ZINC000169637788 KC Annotated Anodyne C[C@@]12CC(=O)c3occc3[C@H]1CC[C@@]13C[C@@H](C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]12)[C@@](O)(CO)C3 ZINC000169654319 KC 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](CC(=O)[C@@]4(O)CC(=O)O[C@@]34C)[C@@]12C ZINC000169657197 KC Annotated Anodyne COC[C@]12CN(C=O)[C@@H]3[C@@H]4[C@H](OC)[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 ZINC000169657927 KC Annotated Anodyne CC(=O)OC[C@@]1(OC(C)=O)[C@@H](OC(C)=O)[C@@]23O[C@@H]1[C@H]1CC(=O)C[C@@H](C)[C@]1(O)[C@@H]2C=C(C)[C@@H]3OC(C)=O ZINC000169660161 KC Annotated Anodyne Cc1cc(O)c2c(c1)[C@@](O)([C@H]1O[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O)c1cc(O)cc(O)c1C2=O ZINC000169662570 KC Annotated Anodyne C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1C[C@@H]1OC(=O)[C@@]3(O)[C@@H](SCCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@H]2[C@@]13C ZINC000169663472 KC Annotated Anodyne COc1cc(O)c2c(c1)C(=O)[C@@]13C[C@H](C(C)(C)O)O[C@@H]1[C@@]1(O)CC(=O)/C(=C(/C)O)C(=O)[C@@]1(O)C(O)=C3C2=O ZINC000169665547 KC Annotated Mild Cc1cc(O)c2c(c1)[C@](O)([C@H]1O[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O)c1cc(O)cc(O)c1C2=O ZINC000169666065 KC 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](CO)C(=O)N2C)N(C)C3=O)cc1 ZINC000169670520 KC Annotated Anodyne CO[C@@H](C[C@H](O)[C@@H](C)[C@H](O)[C@H](C)CO)[C@H]1O[C@@]2(C[C@@H](O)[C@H](C)[C@@H](CCO)O2)C(C)(C)[C@H]1OP(=O)(O)O ZINC000169687721 KC Annotated Anodyne CC(=O)Oc1ccc(C(=O)NCC(CNC(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)OC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3S(=O)(=O)O)cc1OC(C)=O ZINC000169694179 KC Annotated Anodyne Cc1cccc2c1C(=O)[C@@H]1C(=O)[C@@H]3C(=O)[C@@H](C(=O)NNC4(C(=O)O)CCCC4)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@@]2(C)O ZINC000169716373 KC Annotated Reactive Cc1cccc2c1C(=O)[C@H]1C(=O)[C@@H]3C(=O)[C@@H](C(=O)NNC4(C(=O)O)CCCC4)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@@]2(C)O ZINC000169716374 KC Annotated Reactive Cc1cccc2c1C(=O)[C@@H]1C(=O)[C@H]3C(=O)[C@@H](C(=O)NNC4(C(=O)O)CCCC4)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@@]2(C)O ZINC000169716375 KC Annotated Reactive Cc1cccc2c1C(=O)[C@H]1C(=O)[C@H]3C(=O)[C@@H](C(=O)NNC4(C(=O)O)CCCC4)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@@]2(C)O ZINC000169716376 KC 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]3C[C@H]1[C@@H](C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000169718364 KC Annotated Clean 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]1[C@H](C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000169718365 KC Annotated Clean CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc([C@@H]2CCCC(=O)C2=O)cc1)C(=O)NC(=O)[C@@H](C)C(C)C ZINC000169718431 KC Annotated Clean CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc([C@H]2CCCC(=O)C2=O)cc1)C(=O)NC(=O)[C@@H](C)C(C)C ZINC000169718432 KC Annotated Clean CC[C@H](C)[C@H]1NC(=O)C[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)CNC(=O)/C=C\[C@H](Cc2ccc(O)cc2)NC1=O ZINC000169725453 KC Annotated Anodyne C[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 ZINC000169727098 KC Annotated Anodyne C[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 ZINC000169727099 KC Annotated Anodyne C[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 ZINC000169727100 KC Annotated Anodyne COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)[C@H]4C(=O)C[C@@H](C)[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C(=O)[C@@H]1C(=O)C[C@@H](C)[C@@H]2O ZINC000169728010 KC Annotated Anodyne COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)[C@H]4C(=O)C[C@@H](C)[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C(=O)[C@H]1C(=O)C[C@@H](C)[C@@H]2O ZINC000169728011 KC Annotated Anodyne C#CCNCC(=C)N(CC(=O)N(CCO)CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(N)=O)Cc1ccco1)Cc1ccco1)Cc1ccc2c(c1)OCO2)Cc1ccco1 ZINC000169729090 KC Annotated Mild C[C@H](O)[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1([C@@]45c6ccccc6N[C@@H]4N4C(=O)[C@]6(C)SS[C@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O ZINC000169738142 KC Annotated Anodyne CN(C)[C@@H]1[C@@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)CC[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000017110184 KC Annotated Clean CN(C)[C@H]1[C@@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)CC[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000017110186 KC Annotated Clean CN(C)[C@@H]1[C@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)CC[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000017110188 KC Annotated Clean CN(C)[C@H]1[C@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)CC[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000017110190 KC 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)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000017120624 KC 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)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000017120628 KC 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)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000017120631 KC 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)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000017120634 KC Annotated Clean CN[C@@H]1[C@@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@@H](OC)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000017124254 KC Annotated Clean CN[C@H]1[C@@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@@H](OC)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000017124258 KC Annotated Clean CN[C@@H]1[C@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@@H](OC)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000017124262 KC Annotated Clean CN[C@H]1[C@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)[C@@H](OC)C[C@@](C)(O)C5)[C@@](C)(O2)[C@@H]1O ZINC000017124265 KC Annotated Clean CSc1nc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C ZINC000017189126 KC Annotated Mild CSc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C ZINC000017189128 KC Annotated Mild O=c1c2cc(Br)ccc2nc(-c2ccccc2Cl)n1NC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000017194062 KC Annotated Anodyne O=c1c2cc(Br)ccc2nc(-c2ccccc2Cl)n1NC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000017194065 KC Annotated Anodyne N#C[C@](N)(C(=O)C(=O)NCCCNC(=O)C(=O)[C@](N)(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000017194823 KC Annotated Mild COC(=O)[C@@H](CCCCCCC[C@@H](C(=O)OC)C1=Nc2nnc(N)n2C1=O)C1=Nc2nnc(N)n2C1=O ZINC000017197410 KC Annotated Anodyne COc1nc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(-c2csc(N)n2)c(=O)n1C ZINC000017213914 KC Annotated Anodyne COc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(-c2csc(N)n2)c(=O)n1C ZINC000017213917 KC Annotated Anodyne COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](Cc4ccc(O)cc4)C(=O)OC)nn3)c2)nn1 ZINC000017306991 KC Annotated Anodyne NC(=O)[C@H]1C[C@]2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000017307233 KC Annotated Bother NC(=O)[C@H]1C[C@@]2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000017307236 KC Annotated Bother [BH3-][P@@](=O)(OC[C@@H]1CC[C@@H](n2cnc3c(=O)[nH]c(N)cc32)O1)O[P@@](=O)(O)C(F)(F)P(=O)(O)O ZINC000170064814 KC Annotated Anodyne [BH3-][P@](=O)(OC[C@@H]1CC[C@@H](n2cnc3c(=O)[nH]c(N)cc32)O1)O[P@@](=O)(O)C(F)(F)P(=O)(O)O ZINC000170064817 KC Annotated Anodyne [BH3-][P@@](=O)(OC[C@H]1CC[C@@H](n2cnc3c(=O)[nH]c(N)cc32)O1)O[P@@](=O)(O)C(F)(F)P(=O)(O)O ZINC000170064819 KC Annotated Anodyne [BH3-][P@](=O)(OC[C@H]1CC[C@@H](n2cnc3c(=O)[nH]c(N)cc32)O1)O[P@@](=O)(O)C(F)(F)P(=O)(O)O ZINC000170064822 KC 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]2[C@@H](O)[C@@H](O)CN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000170080775 KC 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]2[C@@H](O)[C@@H](O)CN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000170080778 KC 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]2[C@@H](O)[C@@H](O)CN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000170080782 KC 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]2[C@@H](O)[C@@H](O)CN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000170080784 KC Annotated Reactive NC(=O)C1(NC(=O)[C@@H]2C[C@]3(CC(c4cccc(NC(=O)[C@@H]5CCC(=O)N5)c4)=NO3)CN2C(=O)c2ccccc2)CC1 ZINC000017576794 KC 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)c2c(C)noc2C)C3=N1 ZINC000017654333 KC Annotated Anodyne COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1 ZINC000017654406 KC Annotated Anodyne COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)[C@@]2(C)NC(=O)c2ccccc2)[C@H](C)n2c(=O)n(C)c(=O)n2[C@@H]3C1 ZINC000017654815 KC 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(C)c(=O)n2[C@@H]3C1 ZINC000017654828 KC Annotated Mild CC(=O)Nc1ccn([C@@H]2O[C@@H]([C@@H](COC(C)=O)NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1 ZINC000017655161 KC Annotated Anodyne CC(=O)Nc1ccn([C@H]2O[C@@H]([C@@H](COC(C)=O)NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1 ZINC000017655163 KC Annotated Anodyne CC(=O)Nc1ccn([C@@H]2O[C@H]([C@@H](COC(C)=O)NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1 ZINC000017655165 KC Annotated Anodyne CC(=O)Nc1ccn([C@H]2O[C@H]([C@@H](COC(C)=O)NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1 ZINC000017655167 KC Annotated Anodyne CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3/C(=N\NC(=O)OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000018058795 KC Annotated Reactive CCOC(=O)CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)/C(=N/NC(=O)OCc1ccccc1)C[C@@H](O)[C@H]3O ZINC000018119967 KC Annotated Reactive CCOC(=O)CCN1C(=O)[C@H]2CC[C@@H]3/C(=N/NC(=O)OCc4ccc(OC)cc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000018252483 KC Annotated Reactive COC(=O)CN(CC(=O)NCCCBr)[C@H]1CCCC[C@@H]1N(CC(=O)OC)CC(=O)OC ZINC000019369180 KC Annotated Reactive c1cc2cc(c1)CN1CCNCCN(CCNCC1)Cc1cccc(c1)CN1CCNCCN(CCNCC1)C2 ZINC000019370247 KC Annotated Anodyne COC(=O)CN(CC(=O)OC)[C@H]1CCCC[C@H]1N(CC(=O)NCCCBr)CC(=O)OC ZINC000019372544 KC Annotated Reactive CC1(C)O[C@@H]2O[C@@](C)([C@@H](O)CO)[C@H](OC(=S)SSC(=S)O[C@H]3[C@@H]4OC(C)(C)O[C@H]4O[C@@]3(C)[C@@H](O)CO)[C@@H]2O1 ZINC000194838512 KC Annotated Reactive CC1(C)O[C@@H]2O[C@](C)([C@@H](O)CO)[C@@H](OC(=S)SSC(=S)O[C@@H]3[C@@H]4OC(C)(C)O[C@@H]4O[C@@]3(C)[C@@H](O)CO)[C@@H]2O1 ZINC000194838528 KC Annotated Reactive CC1(C)O[C@@H]2O[C@@](C)([C@@H](O)CO)[C@H](OC(=S)SSC(=S)O[C@H]3[C@@H]4OC(C)(C)O[C@H]4O[C@]3(C)[C@@H](O)CO)[C@@H]2O1 ZINC000194838547 KC Annotated Reactive CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N=C4C=CC(=Nc5c(C)c(O)c6c(c5O)[C@H](COC(N)=O)[C@]5(OC)[C@@H]7N[C@@H]7CN65)C=C4)C3=O)N1C[C@H]1N[C@H]12 ZINC000195014793 KC 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)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195069572 KC 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)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195069584 KC 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)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000195069599 KC 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)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000195069617 KC 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)NCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195109822 KC 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)NCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195109836 KC 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)NCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000195109848 KC 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)NCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000195109859 KC Annotated Anodyne O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)N1CN1CCSCC1)[C@H]1[C@H]2C(=O)N(CN4CCSCC4)C(=O)[C@@H]2[C@H]31 ZINC000195128409 KC Annotated Anodyne O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1CN1CCSCC1)[C@H]1[C@H]2C(=O)N(CN4CCSCC4)C(=O)[C@@H]2[C@H]31 ZINC000195128425 KC Annotated Anodyne O=C1[C@@H]2[C@@H](C(=O)N1CN1CCSCC1)[C@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(CN4CCSCC4)C(=O)[C@@H]3[C@H]12 ZINC000195128435 KC 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)CN)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000195162648 KC 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](CC(C)C)NC(=O)CN)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000195162663 KC 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](CC(C)C)NC(=O)CN)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000195162669 KC 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](CC(C)C)NC(=O)CN)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000195162681 KC 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)C(C)C)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000195164228 KC 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)C(C)C)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000195164240 KC 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)C(C)C)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000195164251 KC 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)C(C)C)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000195164263 KC 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)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)[C@@H](O)[C@@H](C)O1 ZINC000195172232 KC 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)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)[C@@H](O)[C@@H](C)O1 ZINC000195172247 KC 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)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)[C@@H](O)[C@@H](C)O1 ZINC000195172263 KC 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)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)[C@@H](O)[C@@H](C)O1 ZINC000195172278 KC Annotated Clean O=C1OC[C@@H]2O[C@@H](O)[C@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000195203733 KC Annotated Clean O=C1OC[C@H]2O[C@@H](O)[C@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000195203746 KC Annotated Clean O=C1OC[C@@H]2O[C@@H](O)[C@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000195203761 KC 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)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195208107 KC 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)OCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195229656 KC Annotated Bother O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)[C@@H]1O[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O ZINC000195253330 KC Annotated Anodyne O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)[C@@H]1O[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O ZINC000195253341 KC Annotated Anodyne O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)[C@H]1O[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O ZINC000195253352 KC Annotated Anodyne O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)[C@H]1O[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O ZINC000195253361 KC 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)OCCNC(=O)c2cccc3c2N=C2C=CC=C[C@H]2C3=O)C(N)=O)C(C)C)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195292999 KC 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)OCCNC(=O)c2cccc3c2N=C2C=CC=C[C@H]2C3=O)C(N)=O)C(C)C)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195293010 KC Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195296264 KC 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)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000195296282 KC Annotated Anodyne COC(=O)CN1C(=O)[C@]2(C(=O)OC)O[C@]1(c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000195360069 KC 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)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)[C@H]3SC2)[C@@H](O)[C@@H](C)O1 ZINC000195366969 KC 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)O)N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)[C@H]3SC2)[C@@H](O)[C@@H](C)O1 ZINC000195366978 KC 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)O)N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)[C@H]3SC2)[C@@H](O)[C@@H](C)O1 ZINC000195366988 KC 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)O)N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)[C@H]3SC2)[C@@H](O)[C@@H](C)O1 ZINC000195366997 KC Annotated Clean 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@H]24 ZINC000195373300 KC 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@H]24 ZINC000195373308 KC Annotated Mild CCN1CCN(C(=O)N[C@H](CCc2ccc(O)cc2)C(=O)NCB2OC(C)(C)C(C)(C)O2)C(=O)C1=O ZINC000195377935 KC Annotated Mild CCO[Si](CCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21)(OCC)OCC ZINC000195379939 KC Annotated Reactive CCO[Si](CCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21)(OCC)OCC ZINC000195379947 KC Annotated Reactive COC(=O)[C@@H]1c2cc3c(c(O)c2CC[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 ZINC000195381090 KC Annotated Clean COC(=O)[C@H]1c2cc3c(c(O)c2CC[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 ZINC000195381100 KC Annotated Clean C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)COC(=O)C(F)(F)F)nn3)CC2)n1 ZINC000195402103 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)COC(=O)C(F)(F)F)nn3)CC2)nc(N2CCN(C(=O)[C@@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000195402109 KC Annotated Mild O=C(O)c1cc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cc(C(=O)O)c(O)c(S(=O)(=O)O)c3)cc(S(=O)(=O)Nc3cc(C(=O)O)c(O)c(S(=O)(=O)O)c3)c2)cc(S(=O)(=O)O)c1O ZINC000195405164 KC 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)N2CCNC2=O)C3=N1 ZINC000195412659 KC 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)N2CCNC2=O)C3=N1 ZINC000195412670 KC Annotated Clean CCCC(=O)c1c(NO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(OC)n(C)c1=O ZINC000195415571 KC Annotated Anodyne CCCC(=O)c1c(NO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(OC)n(C)c1=O ZINC000195415580 KC Annotated Anodyne CSc1nc2c(c(O)c(C)c(=O)n2[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1C ZINC000195415924 KC Annotated Anodyne CSc1nc2c(c(O)c(C)c(=O)n2[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1C ZINC000195415933 KC Annotated Anodyne CCOC(=O)CCN1C(=O)[C@@H]2[C@@H](CC[C@H]3/C(=N/NC(=O)OCc4ccc(OC)cc4)C[C@H](O)[C@H](O)[C@@H]23)C1=O ZINC000195424881 KC Annotated Reactive CCOC(=O)CCN1C(=O)[C@@H]2[C@@H](CC[C@H]3/C(=N\NC(=O)OCc4ccc(OC)cc4)C[C@H](O)[C@H](O)[C@@H]23)C1=O ZINC000195424887 KC Annotated Reactive CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3/C(=N/NC(=O)OCc4ccc(OC)cc4)C[C@H](O)[C@H](O)[C@H]3[C@@H]2C1=O ZINC000195424892 KC Annotated Reactive CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3/C(=N\NC(=O)OCc4ccc(OC)cc4)C[C@H](O)[C@H](O)[C@H]3[C@@H]2C1=O ZINC000195424899 KC Annotated Reactive CSc1nc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C\C=N\c2c(N[C@@H]3OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)[nH]c2=O)c(=O)[nH]1 ZINC000195429823 KC Annotated Mild CSc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C\C=N\c2c(N[C@@H]3OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)[nH]c2=O)c(=O)[nH]1 ZINC000195429832 KC Annotated Mild CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C\C=N\c2c(N[C@@H]3OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)[nH]c2=O)c(=O)[nH]1 ZINC000195429838 KC Annotated Mild CSc1nc(N[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C\C=N\c2c(N[C@@H]3OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)[nH]c2=O)c(=O)[nH]1 ZINC000195429845 KC Annotated Mild CCCCCCCOc1ccc2cc(C(=O)N[C@H]3CCCNC(=O)[C@@H]4C[C@H](N)CN4C(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCc4ccc(O)cc4)NC(=O)[C@@H]4C[C@H](N)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)ccc2c1 ZINC000195436918 KC Annotated Mild CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195452248 KC 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)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000195452253 KC Annotated Anodyne COCCN1C(=O)C2=C(C1=O)[C@@H]1N(C)c3ccccc3[C@]13C[C@H](CO)N(S(=O)(=O)c1ccc(OC)cc1)C3=N2 ZINC000195455020 KC Annotated Anodyne COCCN1C(=O)C2=C(C1=O)[C@@H]1N(C)c3ccccc3[C@@]13C[C@H](CO)N(S(=O)(=O)c1ccc(OC)cc1)C3=N2 ZINC000195455028 KC Annotated Anodyne CCc1c(OC(C)=O)c2c(N[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(OC)nc2oc1=O ZINC000195459002 KC Annotated Anodyne CCc1c(OC(C)=O)c2c(N[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(OC)nc2oc1=O ZINC000195459007 KC Annotated Anodyne Cc1cc(O)c2c(c1)[C@](O)([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 ZINC000195461513 KC Annotated Anodyne Cc1cc(O)c2c(c1)[C@](O)(c1ccc3c(c1O)C(=O)c1c(O)cc(C)cc1[C@]3(O)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000195461518 KC Annotated Anodyne Cc1cc(O)c2c(c1)[C@@](O)(c1ccc3c(c1O)C(=O)c1c(O)cc(C)cc1[C@@]3(O)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000195461525 KC Annotated Anodyne Cc1cc(O)c2c(c1)[C@](O)(c1ccc3c(c1O)C(=O)c1c(O)cc(C)cc1[C@@]3(O)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1C2=O ZINC000195461532 KC Annotated Anodyne N[C@@H](Cc1ccccc1)C(=O)OCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(COC(=O)[C@@H](N)Cc4ccccc4)C(=O)[C@@H]2[C@H]31 ZINC000195465024 KC Annotated Anodyne N[C@@H](Cc1ccccc1)C(=O)OCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1[C@H]3C=C[C@H]([C@@H]4C(=O)N(COC(=O)[C@H](N)Cc5ccccc5)C(=O)[C@@H]43)[C@@H]21 ZINC000195465030 KC Annotated Anodyne N[C@@H](Cc1ccccc1)C(=O)OCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(COC(=O)[C@@H](N)Cc4ccccc4)C(=O)[C@@H]3[C@H]12 ZINC000195465034 KC Annotated Anodyne N[C@@H](Cc1ccccc1)C(=O)OCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1[C@H]3C=C[C@H]([C@@H]4C(=O)N(COC(=O)[C@H](N)Cc5ccccc5)C(=O)[C@H]43)[C@@H]21 ZINC000195465038 KC Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)OCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195466167 KC Annotated Bother CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195466172 KC Annotated Bother 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)OCCNC(=O)c1cccc2cc3ccccc3nc12)C(N)=O ZINC000195466175 KC Annotated Bother 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)OCCNC(=O)c1cccc2cc3ccccc3nc12)C(N)=O ZINC000195466178 KC Annotated Bother CC(=O)Oc1cc(-c2oc3cc(OC(C)=O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(OC(C)=O)c3c(=O)c2O)c(OC(C)=O)cc1O ZINC000195466854 KC Annotated Anodyne CC(=O)Oc1cc(-c2oc3cc(OC(C)=O)c([C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(OC(C)=O)c3c(=O)c2O)c(OC(C)=O)cc1O ZINC000195466858 KC 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=c3cc[nH]c3=N2)C(=O)c2cccc(O)c2C4=O)O[C@@H]1C ZINC000195469828 KC Annotated Clean 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=c3cc[nH]c3=N2)C(=O)c2cccc(O)c2C4=O)O[C@@H]1C ZINC000195469834 KC Annotated Clean 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=c3cc[nH]c3=N2)C(=O)c2cccc(O)c2C4=O)O[C@@H]1C ZINC000195469839 KC Annotated Clean 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=c3cc[nH]c3=N2)C(=O)c2cccc(O)c2C4=O)O[C@@H]1C ZINC000195469846 KC Annotated Clean CC(=O)N[C@@H]1[C@H](OCC(=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 ZINC000195474335 KC 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)NCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000195474340 KC Annotated Clean CSC1=NN(C(C)=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)S1 ZINC000195479455 KC Annotated Anodyne CSC1=NN(C(C)=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)S1 ZINC000195479459 KC Annotated Anodyne CSC1=NN(C(C)=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)S1 ZINC000195479464 KC Annotated Anodyne CSC1=NN(C(C)=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)S1 ZINC000195479469 KC Annotated Anodyne CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1N1C(=O)/C(=N\NC(N)=S)c2cc(Br)ccc21 ZINC000195481950 KC Annotated Mild CC(=O)O[C@H]1CO[C@@H](N2C(=O)/C(=N\NC(N)=S)c3cc(Br)ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195481953 KC Annotated Mild CC(=O)O[C@@H]1[C@@H](N2C(=O)/C(=N\NC(N)=S)c3cc(Br)ccc32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000195481957 KC Annotated Mild CC(=O)O[C@H]1CO[C@H](N2C(=O)/C(=N\NC(N)=S)c3cc(Br)ccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000195481961 KC 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)NCCNCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195488565 KC 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)NCCNCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195488568 KC 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)NCCNCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000195488573 KC 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)NCCNCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000195488577 KC Annotated Clean CCOC(=O)CCN1C(=O)[C@@H]2[C@@H](CC[C@H]3/C(=N/NC(=O)OCc4ccccc4)C[C@H](O)[C@H](O)[C@@H]23)C1=O ZINC000195491095 KC Annotated Reactive CCOC(=O)CCN1C(=O)[C@@H]2[C@@H](CC[C@H]3/C(=N\NC(=O)OCc4ccccc4)C[C@H](O)[C@H](O)[C@@H]23)C1=O ZINC000195491098 KC Annotated Reactive CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3/C(=N/NC(=O)OCc4ccccc4)C[C@H](O)[C@H](O)[C@H]3[C@@H]2C1=O ZINC000195491102 KC Annotated Reactive CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3/C(=N\NC(=O)OCc4ccccc4)C[C@H](O)[C@H](O)[C@H]3[C@@H]2C1=O ZINC000195491106 KC Annotated Reactive CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N/N(C(C)=O)S(=O)(=O)c1ccc(/C=C2\NC(=O)N(C)C2=O)cc1)OC(C)=O ZINC000195491612 KC Annotated Reactive CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N/N(C(C)=O)S(=O)(=O)c1ccc(/C=C2\NC(=O)N(C)C2=O)cc1)OC(C)=O ZINC000195491615 KC Annotated Reactive CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N/N(C(C)=O)S(=O)(=O)c1ccc(/C=C2\NC(=O)N(C)C2=O)cc1)OC(C)=O ZINC000195491619 KC Annotated Reactive CCOC(=O)C(=O)/C=C(\C)Nc1c(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(SC)[nH]c1=O ZINC000195493550 KC Annotated Mild CCOC(=O)C(=O)/C=C(\C)Nc1c(N[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(SC)[nH]c1=O ZINC000195493553 KC Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCOCC1)C[C@@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000195496931 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCOCC1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000195496936 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCOCC1)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000195496938 KC Annotated Clean CSc1nc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C\C=N\c2c(N[C@@H]3OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)n(C)c2=O)c(=O)n1C ZINC000195499424 KC Annotated Mild CSc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C\C=N\c2c(N[C@@H]3OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)n(C)c2=O)c(=O)n1C ZINC000195499427 KC Annotated Mild CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C\C=N\c2c(N[C@@H]3OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)n(C)c2=O)c(=O)n1C ZINC000195499429 KC Annotated Mild CSc1nc(N[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C\C=N\c2c(N[C@@H]3OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)n(C)c2=O)c(=O)n1C ZINC000195499431 KC Annotated Mild CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)NCCNCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195501186 KC 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)NCCNCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195501189 KC 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)NCCNCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195501192 KC 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)NCCNCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)C(C)C)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195501194 KC Annotated Clean COC(=O)Cc1c([C@@H]2[C@@H](CC(=O)OC)c3ccccc3N2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]c2ccccc12 ZINC000195501518 KC Annotated Anodyne COC(=O)Cc1c([C@@H]2[C@H](CC(=O)OC)c3ccccc3N2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]c2ccccc12 ZINC000195501521 KC Annotated Anodyne COC(=O)Cc1c([C@H]2[C@@H](CC(=O)OC)c3ccccc3N2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]c2ccccc12 ZINC000195501522 KC Annotated Anodyne COC(=O)Cc1c([C@H]2[C@H](CC(=O)OC)c3ccccc3N2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]c2ccccc12 ZINC000195501525 KC 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](O)[C@@H](O)[C@@H](C)O1 ZINC000195502391 KC Annotated Clean CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N\Nc1nc2ccccc2c(=O)[nH]1)OC(C)=O ZINC000195502798 KC Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N\Nc1nc2ccccc2c(=O)[nH]1)OC(C)=O ZINC000195502801 KC Annotated Mild CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N\Nc1nc2ccccc2c(=O)[nH]1)OC(C)=O ZINC000195502803 KC Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N\Nc1nc2ccccc2c(=O)[nH]1)OC(C)=O ZINC000195502806 KC 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](N)[C@@H](O)[C@@H](C)O1 ZINC000195503005 KC 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](N)[C@@H](O)[C@@H](C)O1 ZINC000195503007 KC Annotated Clean CC(=O)N[C@@H](C=O)[C@@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1)[C@@H](O)[C@@H](O)COC(=O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 ZINC000195503170 KC Annotated Mild CC(=O)N[C@@H](C=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1)[C@@H](O)[C@@H](O)COC(=O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 ZINC000195503172 KC Annotated Mild CC(=O)N[C@@H](C=O)[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1)[C@@H](O)[C@@H](O)COC(=O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 ZINC000195503175 KC Annotated Mild CC(=O)N[C@@H](C=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1)[C@@H](O)[C@@H](O)COC(=O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 ZINC000195503178 KC Annotated Mild CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N\N(C(C)=O)S(=O)(=O)c1ccc(/C=C2\NC(=O)N(C)C2=O)cc1)OC(C)=O ZINC000195503874 KC Annotated Reactive CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N\N(C(C)=O)S(=O)(=O)c1ccc(/C=C2\NC(=O)N(C)C2=O)cc1)OC(C)=O ZINC000195503877 KC Annotated Reactive CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N\N(C(C)=O)S(=O)(=O)c1ccc(/C=C2\NC(=O)N(C)C2=O)cc1)OC(C)=O ZINC000195503878 KC Annotated Reactive CC(=O)c1cccc(N[C@@H]2[C@H](N)[C@](NC(=O)N(C)C)([C@@H](C)O)[C@](C)(O)[C@]2(O)COC(=O)c2c(C)cccc2O)c1 ZINC000195503914 KC Annotated Anodyne CC(=O)c1cccc(N[C@@H]2[C@H](N)[C@@](NC(=O)N(C)C)([C@@H](C)O)[C@](C)(O)[C@]2(O)COC(=O)c2c(C)cccc2O)c1 ZINC000195503918 KC Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)NCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195511455 KC Annotated Bother CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195511457 KC Annotated Bother 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)NCCCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12)C(N)=O ZINC000195511460 KC Annotated Bother 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)NCCCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12)C(N)=O ZINC000195511462 KC Annotated Bother C[C@@H]1NC(=O)[C@H]2Cc3ccc(O)c(c3)Oc3ccc(cc3)[C@@H](O)[C@H](C(=O)N2C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C)NC1=O ZINC000195512606 KC Annotated Anodyne C[C@H]1NC(=O)[C@H]2Cc3ccc(O)c(c3)Oc3ccc(cc3)[C@@H](O)[C@H](C(=O)N2C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C)NC1=O ZINC000195512609 KC Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195515402 KC Annotated Anodyne CC(=O)N[C@@H]1[C@H](OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195515404 KC 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)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000195515406 KC 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)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000195515408 KC 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](OC)[C@@H](C)O1 ZINC000195515859 KC 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](OC)[C@@H](C)O1 ZINC000195515860 KC Annotated Clean 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]2C[C@@H](O)CN2C1=O ZINC000195524624 KC 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]2C[C@@H](O)CN2C1=O ZINC000195524625 KC 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]2C[C@@H](O)CN2C1=O ZINC000195524626 KC 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]2C[C@@H](O)CN2C1=O ZINC000195524628 KC 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)[nH]c4=O)[C@H]4OC(C)(C)O[C@@H]43)[C@H]3OC(C)(C)O[C@@H]23)c(=O)[nH]c1=O ZINC000195763738 KC Annotated Anodyne CC(=O)N[C@H](C=O)[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)OCc1ccccc1)[C@H](O)[C@H](O)COC(=O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 ZINC000195772150 KC 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)NCCNCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000195773921 KC 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)NCCNCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000195773922 KC 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)NCCNCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195773924 KC 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)NCCNCCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000195773927 KC Annotated Clean O=C1OC[C@H](O)[C@@H]([C@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]2[C@H]4O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000195795827 KC Annotated Clean O=C1OC[C@H](O)[C@H]([C@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]2[C@H]4O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000195795828 KC 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)NCCNCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O)C(C)C ZINC000195814695 KC 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)NCCNCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O)C(C)C ZINC000195814696 KC 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)NCCCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12)C(N)=O ZINC000195815913 KC Annotated Bother 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)NCCCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12)C(N)=O ZINC000195815914 KC Annotated Bother 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)NCCCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12)C(N)=O ZINC000195815915 KC Annotated Bother 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)NCCCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12)C(N)=O ZINC000195815916 KC 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(=O)N[C@@H](CCC(=O)NCCNCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O)C(C)C ZINC000195815917 KC 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)NCCNCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O)C(C)C ZINC000195815918 KC Annotated Clean 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)C(=O)N[C@H](C)[C@H](OS(=O)(=O)O)c1ccc(OS(=O)(=O)O)c(COS(=O)(=O)O)c1 ZINC000195865783 KC Annotated Mild O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)c1cc(O)c(O)c(O)c1 ZINC000195874272 KC Annotated Clean O=C(NCCCCNC(=O)C1=NO[C@]2(C=C(Br)C(=O)[C@H]3O[C@H]32)C1)C1=NO[C@]2(C=C(Br)C(=O)[C@H]3O[C@H]32)C1 ZINC000195881550 KC Annotated Mild C=C(C)[C@H](O)CC/C(C)=C\C/N=C(\N)NCCC[C@H](NC)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 ZINC000195981578 KC Annotated Mild NC1=N[C@]23[C@H](N1)n1cc(Br)cc1C(=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 ZINC000195986544 KC Annotated Reactive O=C(Cc1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OC/C(=C/CO)CO)[C@H](O)[C@H](OC(=O)Cc2ccc(O)c(O)c2)[C@@H]1OC(=O)Cc1ccc(O)c(O)c1 ZINC000196033828 KC Annotated Clean Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)[C@@H](N)C(C)C)c1=O ZINC000196125903 KC Annotated Reactive 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](CCCCN)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000196259533 KC 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](CCCCN)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000196259545 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000196260400 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000196260471 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000196260484 KC 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](CCC(=O)O)n3cc([C@@H](N)CO)nn3)CC2)n1 ZINC000196260494 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000196260504 KC Annotated Mild O=C(OC[C@H]1O[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)[C@H]1O)c1cc(O)c(O)c(O)c1 ZINC000196334234 KC Annotated Clean O=C1[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(CN5CCSCC5)C(=O)[C@H]43)[C@H]2C(=O)N1CN1CCSCC1 ZINC000196861674 KC Annotated Anodyne O=C(OC[C@H](OC(=O)c1cc(O)c(O)c(O)c1)C(O)(COC(=O)c1cc(O)c(O)c(O)c1)COC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000196967101 KC Annotated Clean CC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O ZINC000196975909 KC Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@@H]([C@@H](C)CC)n3cc([C@H](N)COC(=O)C(F)(F)F)nn3)CC2)n1 ZINC000196983217 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@H](N)COC(=O)C(F)(F)F)nn3)CC2)n1 ZINC000196983239 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)n1 ZINC000197137414 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1 ZINC000197137608 KC Annotated Mild CC(=O)Nc1ccn([C@@H]2O[C@H]([C@H](COC(C)=O)NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1 ZINC000197185843 KC 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)OC[C@@H](O)c3ccc(cc3)Oc3cc(ccc3O)CCOC(=O)C[C@H]21 ZINC000197198470 KC Annotated Anodyne Cc1cc(=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 ZINC000197204449 KC Annotated Clean Cc1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2o1 ZINC000197204461 KC Annotated Clean Cc1cc(=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 ZINC000197204475 KC Annotated Clean NC1=N[C@H]2O[C@H]3N=C(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@]23N1 ZINC000197244983 KC Annotated Reactive CC1=C2CC=C(CO[C@@H]3O[C@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2C[C@H]1O ZINC000197264902 KC Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]3C(COC(=O)Cc4ccc(O)cc4)=CCC3=C(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12 ZINC000197264911 KC Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)C=C(CO[C@@H]3O[C@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12 ZINC000197264927 KC Annotated Mild CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1 ZINC000197264951 KC Annotated Mild NC1=N[C@H]2N3C(N)=N[C@@H](O)[C@]34[C@@H](Cl)[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H]4[C@@]2(O)N1 ZINC000197570036 KC Annotated Reactive NC1=N[C@@H]2N3C(N)=N[C@@H](O)[C@]34[C@@H](Cl)[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H]4[C@]2(O)N1 ZINC000197570220 KC Annotated Reactive Cn1cnc(S[C@@H]2[C@H]3C(=O)C=C4S[C@H]5C[C@]42C2=C(N5)C(=O)c4[nH]cc5c4C2=[N+]3CC5)c1C[C@H](N)C(=O)O ZINC000197878237 KC Annotated Mild O=c1c2c(oc3cc(O)c(-c4cc(O)c5oc6cc(O)cc(O)c6c(=O)c5c4O)c(O)c13)[C@@H](O)CC[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000197997345 KC Annotated Bother 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](CC(C)C)NC(=O)[C@@H](CCC(=O)OC)NC1=O ZINC000198027667 KC Annotated Anodyne C/C=C1\NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N[C@@H](C)C(C)=O)[C@@H](C)OC1=O ZINC000198838955 KC Annotated Anodyne C/C=C1\NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)N[C@H](C)C(C)=O)[C@@H](C)OC1=O ZINC000198838965 KC 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(C)=O)[C@H](O)[C@H](C)O1 ZINC000199480993 KC Annotated Clean Cc1nc(COP(=O)(O)O)cc(CN(CCN(CC(=O)O)Cc2cc(COP(=O)(O)O)nc(C)c2O)CC(=O)O)c1O ZINC000199509587 KC Annotated Anodyne world COc1cc2c(=O)c3c(O)c(OC)c(O)cc3oc2cc1O[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]1OC(C)=O ZINC000199607390 KC Annotated Bother CCCCCC[C@H](O)[C@@H]1C2=C(C[C@H]([C@H](O)[C@@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)[C@@H](O)OC2=O ZINC000200244794 KC Annotated Reactive COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2OC)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000200388646 KC 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)cc(O)c1O ZINC000200593517 KC Annotated Clean COc1cc(C(=O)O[C@@H]2[C@@H](COC(=O)c3cc(O)c(O)c(O)c3)OC[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2O)cc(O)c1O ZINC000200593584 KC Annotated Clean CO[C@H]1[C@H](CNC(=O)c2cc(Br)c(Br)[nH]2)[C@@H](CNC(=O)c2cc(Br)c(Br)[nH]2)[C@H]2[C@]13NC(N)=N[C@H]3O[C@H]1N=C(N)N[C@@]21O ZINC000201776662 KC Annotated Anodyne COc1ccc([C@@H]2OC(=O)[C@](O)(Cc3ccc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)cc1OC ZINC000203535231 KC Annotated Anodyne C[C@@H](/C=C\C[C@@H]1C(=O)CC[C@H]1CC(=O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000203721127 KC Annotated Clean C[C@H](/C=C\C[C@@H]1C(=O)CC[C@H]1CC(=O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000203721169 KC Annotated Clean C[S@](=O)CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000204885416 KC Annotated Mild Cc1cc(O)c2c(c1)[C@H]1OC(=O)[C@H](CO)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000205145682 KC Annotated Mild COc1cc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO)cc(OC)c1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000205287824 KC Annotated Anodyne COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2c2c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)cc(OC)c1O ZINC000205381955 KC Annotated Anodyne COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@H]2CO[C@H]2OC[C@H](O)[C@H](O)[C@@H]2O)cc(OC)c1O ZINC000205577473 KC Annotated Anodyne CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn2nn1)C(C)C ZINC000205726472 KC Annotated Anodyne CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn2nn1)C(C)C ZINC000205730569 KC Annotated Anodyne CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn2nn1)C(C)C ZINC000205730590 KC Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)/C=C/c2ccc(O)cc2)[C@@H](C)OC(=O)[C@@H](C)CNC(=O)[C@@H](C)NC1=O ZINC000205842878 KC Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)/C=C\c2ccc(O)cc2)[C@@H](C)OC(=O)[C@@H](C)CNC(=O)[C@@H](C)NC1=O ZINC000205842897 KC Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](C)OC(=O)[C@@H](C)CNC(=O)[C@@H](C)NC1=O ZINC000205844012 KC Annotated Clean C[C@H]1CN2C[C@@H](C)O[Si](CCCNC(=O)CCCC(=O)OCCOCn3cnc4c(=O)nc(N)[nH]c43)(OC[C@@H]2C)O1 ZINC000205848914 KC Annotated Reactive C[C@H]1CN2C[C@H](C)O[Si](CCCNC(=O)CCCC(=O)OCCOCn3cnc4c(=O)nc(N)[nH]c43)(OC[C@@H]2C)O1 ZINC000205848933 KC Annotated Reactive C[C@H]1CO[Si]2(CCCNC(=O)CCCC(=O)OCCOCn3cnc4c(=O)nc(N)[nH]c43)O[C@H](C)CN1C[C@@H](C)O2 ZINC000205848947 KC Annotated Reactive CCC(=O)OC1=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)CC)[C@H]4[C@@]5(C(=O)OC)OC[C@@]43[C@H]([C@@H](O)[C@@H]5O)[C@@]2(C)CC1=O ZINC000205849952 KC Annotated Mild in-vitro COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OCC3=CC(=O)CC(C)(C)[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000206292370 KC Annotated Mild CC(=O)N1[C@H]2N(C(=O)C13CC3)c1ccccc1[C@]2(O)C[C@@H]1C(=O)N(C)[C@](C)(O)c2nc3ccccc3c(=O)n21 ZINC000207022395 KC Annotated Anodyne CO/C(=C\c1ccc(O)cc1)C(=O)O[C@H](c1cnc2c(n1)c(=O)[nH]c(=O)n2C)[C@@H](C)OS(=O)(=O)O ZINC000207161869 KC Annotated Anodyne CO/C(=C\c1ccc(O)cc1)C(=O)O[C@H](c1cnc2c(n1)c(=O)n(C)c(=O)n2C)[C@@H](C)OS(=O)(=O)O ZINC000207217402 KC Annotated Anodyne N[C@@H](Cc1cc(O)c(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 ZINC000207861922 KC Annotated Clean CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](CC)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](COC(C)=O)NC1=O ZINC000209112236 KC Annotated Reactive CC[C@H](C)[C@H](NCCC1OCC(C)(C)CO1)C(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000209638483 KC Annotated Anodyne CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(=O)[C@@H](NCCC2OCC(C)(C)CO2)C(C)C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000209644985 KC Annotated Anodyne CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(=O)[C@H](CC(C)C)NCCC2OCC(C)(C)CO2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000209645410 KC Annotated Anodyne COc1ccc(N[C@H]2[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@](C)(O)[C@@]2(O)COC(=O)c2c(C)cccc2O)cc1 ZINC000211059287 KC Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc(F)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000211059416 KC Annotated Anodyne CN1CCC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NC4CCOCC4)n2CCO3)C1=O ZINC000215763631 KC Annotated Mild CC(=O)N1CCN(c2cc3c(N[C@@H]4C[C@@H]5CN(S(C)(=O)=O)C[C@@H]5[C@H]4C)c(C(N)=O)cnn3c2)C1=O ZINC000216534377 KC Annotated Anodyne CN1CC[C@@](O)(C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2[C@H](O)c2ccnn2C)C1=O ZINC000219440656 KC Annotated Mild CN1CC[C@](O)(C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2[C@H](O)c2ccnn2C)C1=O ZINC000219519272 KC Annotated Mild CN1CC[C@](O)(C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2[C@@H](O)c2ccnn2C)C1=O ZINC000219519342 KC Annotated Mild CN1CC[C@@](O)(C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2[C@@H](O)c2ccnn2C)C1=O ZINC000219530802 KC Annotated Mild COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]2OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O ZINC000219947103 KC Annotated Mild in-vitro CCOC(=O)c1c(CCC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)n(O)c2ccccc2[n+]1=O ZINC000221705451 KC Annotated Anodyne O=C(OC[C@H]1O[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)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000221781231 KC Annotated Clean O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(I)c1CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)C(=O)O ZINC000222771156 KC 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(C)=O)N3[C@@H](O)[C@H](C2)N1C ZINC000023249090 KC Annotated Mild COC(=O)CN(CC(=O)NCCNC(=O)OC(C)(C)C)[C@@H]1CCCC[C@H]1N(CC(=O)OC)CC(=O)OC ZINC000023477037 KC Annotated Anodyne C=C(C)[C@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@@](C)(CC)[C@@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O ZINC000230067808 KC Annotated Mild in-man C=C(C)[C@@H]1NC(=O)[C@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@@](C)(CC)[C@@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O ZINC000230067812 KC Annotated Mild in-man C=C(C)[C@H]1NC(=O)[C@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@@](C)(CC)[C@@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O ZINC000230067816 KC Annotated Mild in-man O=C1C(O)=C[C@]2([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@@]1(O)C(=O)C=C([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)[C@@H]12 ZINC000230071601 KC Annotated Mild in-man O=C1C(O)=C[C@]2([C@H]3Oc4cc(O)cc(O)c4C[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@@]1(O)C(=O)C=C([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)[C@@H]12 ZINC000230071607 KC Annotated Mild in-man O=C1C(O)=C[C@]2([C@@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@@]1(O)C(=O)C=C([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)[C@@H]12 ZINC000230071611 KC Annotated Mild in-man O=C1C(O)=C[C@]2([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@@]1(O)C(=O)C=C([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)[C@@H]12 ZINC000230071615 KC Annotated Mild in-man COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]3Oc3ccc(/C=C/C(=O)c4ccc(O)cc4O)cc3)[C@@H]2O)ccc1O ZINC000230071999 KC Annotated Mild in-man COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]3Oc3ccc(/C=C/C(=O)c4ccc(O)cc4O)cc3)[C@@H]2O)ccc1O ZINC000230072005 KC Annotated Mild in-man COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]3Oc3ccc(/C=C/C(=O)c4ccc(O)cc4O)cc3)[C@@H]2O)ccc1O ZINC000230072011 KC Annotated Mild in-man COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]3Oc3ccc(/C=C/C(=O)c4ccc(O)cc4O)cc3)[C@@H]2O)ccc1O ZINC000230072014 KC Annotated Mild in-man O=C(/C=C/c1ccc(O)cc1)OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2Oc2ccc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2)[C@@H]1O ZINC000230072252 KC Annotated Anodyne in-man O=C(/C=C/c1ccc(O)cc1)OC[C@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2Oc2ccc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2)[C@@H]1O ZINC000230072255 KC Annotated Anodyne in-man O=C(/C=C/c1ccc(O)cc1)OC[C@@]1(O)CO[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2Oc2ccc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2)[C@@H]1O ZINC000230072262 KC Annotated Anodyne in-man O=C(/C=C/c1ccc(O)cc1)OC[C@]1(O)CO[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2Oc2ccc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2)[C@@H]1O ZINC000230072270 KC Annotated Anodyne in-man CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@@H]3O[C@@]321 ZINC000230084588 KC Annotated Anodyne in-man CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@@H]3O[C@@]321 ZINC000230084593 KC Annotated Anodyne in-man CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@@H]3O[C@@]321 ZINC000230084599 KC Annotated Anodyne in-man COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](S/C(CC/C=C/[S@@](C)=O)=N/OS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000230092950 KC Annotated Mild in-man COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](S/C(CC/C=C/[S@@](C)=O)=N/OS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000230092954 KC Annotated Mild in-man O=C(OC[C@@H]1O[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)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000230096070 KC Annotated Clean in-man O=C(OC[C@H]1O[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)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000230096075 KC Annotated Clean in-man 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)c1cc(O)c(O)c(O)c1 ZINC000230096897 KC Annotated Clean in-man 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)c1cc(O)c(O)c(O)c1 ZINC000230096900 KC Annotated Clean in-man O=C(OC[C@@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[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 ZINC000230097280 KC Annotated Clean in-man O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[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 ZINC000230097287 KC Annotated Clean in-man OC[C@@H]1O[C@@H](O[C@@H]2[C@@H]3c4c(O)cc(O)cc4O[C@@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@@H](c2ccc(O)c(O)c2)[C@@H](O)C4)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000230098854 KC Annotated Clean in-man OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3c4c(O)cc(O)cc4O[C@@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@@H](c2ccc(O)c(O)c2)[C@@H](O)C4)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000230098859 KC Annotated Clean in-man OC[C@@H]1O[C@H](O[C@@H]2[C@@H]3c4c(O)cc(O)cc4O[C@@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@@H](c2ccc(O)c(O)c2)[C@@H](O)C4)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000230098864 KC Annotated Clean in-man OC[C@H]1O[C@H](O[C@@H]2[C@@H]3c4c(O)cc(O)cc4O[C@@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@@H](c2ccc(O)c(O)c2)[C@@H](O)C4)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000230098874 KC Annotated Clean in-man COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1[C@H](O2)O[C@@H](SC[C@@H](/N=C(\O)CC[C@@H](N)C(=O)O)/C(O)=N/CC(=O)O)[C@@H]1O ZINC000230122283 KC Annotated Mild in-man O=C(OC[C@H]1O[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)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000230159900 KC Annotated Clean in-man O=C(OC[C@H]1O[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)[C@H]1O)c1cc(O)c(O)c(O)c1 ZINC000230159904 KC Annotated Clean in-man O=C(OC[C@@H]1O[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)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000230159906 KC Annotated Clean in-man O=C(OC[C@@H]1O[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)[C@H]1O)c1cc(O)c(O)c(O)c1 ZINC000230159910 KC Annotated Clean in-man Cc1cc2c3c(c1C)C(C)(C)CC3=Nc1c([nH]c(=O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O ZINC000230586059 KC Annotated Anodyne in-vitro C[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 ZINC000238730637 KC Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@H]3[C@H]([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 ZINC000238730660 KC Annotated Anodyne CC(=O)c1ccc2c(c1)C=C[C@](C)(CO[C@@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O2 ZINC000238730967 KC Annotated Anodyne COc1cc([C@@H](O)[C@H](CO)Oc2ccc(/C=C/CO[C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2OC)ccc1O ZINC000238731406 KC Annotated Anodyne OC[C@@H]1CO[C@H](OC[C@H]2O[C@@H](O[C@H](CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O ZINC000238731487 KC Annotated Anodyne COc1cc(CCCO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O[C@@H](CO)[C@H](O)c1cc(OC)c(O)c(OC)c1 ZINC000238731612 KC Annotated Anodyne COc1cc(CCCO[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O[C@@H](CO)[C@H](O)c1cc(OC)c(O)c(OC)c1 ZINC000238731789 KC 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]2C[C@@H](N)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 ZINC000238731860 KC Annotated Clean Cc1cc(O)c2c(c1)[C@](O)(O[C@@H]1O[C@@H](OC(=O)c3ccccc3)[C@H](O)[C@H](O)[C@H]1O)c1cc(O)cc(O)c1C2=O ZINC000238731947 KC 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)NC(=O)CN(C)C(=O)[C@H]2C[C@@H](O)CN2C1=O ZINC000238732257 KC Annotated Anodyne CC/C=C\C/C=C\CC(=O)[C@@H](CCCC(=O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000238732322 KC Annotated Anodyne CC[C@H](C)CCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCC(C)C)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1O ZINC000238732591 KC Annotated Anodyne O=C(OC[C@@H]1O[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)[C@H]1O)c1cc(O)c(O)c(O)c1 ZINC000238733046 KC Annotated Clean CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@H]2[C@@H](O)C[C@@]2(C)[C@H](C3=CC(=O)O[C@H]3O)OC(=O)[C@H]3O[C@]321 ZINC000238733175 KC Annotated Anodyne COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccccc2)[C@H]2[C@@H]1CC[C@]2(C)O ZINC000238733178 KC 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(O)(O)[C@@H](C)O3)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@H]12 ZINC000238733913 KC Annotated Mild C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)[C@@H]21 ZINC000238734225 KC Annotated Anodyne CC1=C(CO)C[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)OC1=O ZINC000238734313 KC Annotated Mild Cc1cc(O)c2c(c1)C(=O)c1c(cc(C)c([C@@H]3C[C@H](O)C4=C(C(=O)C5=C(C4=O)[C@H](O)CC[C@H]5O)[C@@H]3O)c1O)C2=O ZINC000238734385 KC Annotated Mild COc1cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4OC(C)=O)c(OC)cc4c(=O)oc(c1O)c2c34 ZINC000238734419 KC Annotated Bother COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CCN4C=C(C=O)[C@H](O)[C@](C(=O)OC)(CC[C@H]2[C@]1(O)C(=O)OC)[C@H]43 ZINC000238734811 KC Annotated Reactive C[S@](=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238734962 KC Annotated Mild CC(=O)O[C@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)C2=C(C)[C@@H](O)C[C@]21C(C)(C)O ZINC000238735106 KC 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](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000238735365 KC Annotated Clean COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)O[C@H]4[C@@H](C)C(=CC[C@H]4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000238735683 KC Annotated Anodyne CN[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H](C(=O)O)[C@@H](O)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2)[C@@H]1O ZINC000238735780 KC Annotated Anodyne CC(=O)OC[C@@]1(O)CC[C@@H]2C(CO[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)=CO[C@H](OC(=O)CC(C)C)[C@@H]21 ZINC000238735911 KC 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)Cc3cccc(O)c3)[C@@H]2O)C=C1 ZINC000238735945 KC Annotated Mild O=C(OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c2oc(=O)c3cc(O)c(O)c4oc(=O)c1c2c43)c1cc(O)c(O)c(O)c1 ZINC000238736291 KC Annotated Clean C[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O)C(=O)C[C@](C)(O)C[C@@]4(O)C=C3)O[C@@H]2C)CCC1=O ZINC000238736324 KC Annotated Mild C=C1C(=O)O[C@@H]2[C@H]3C(CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4OC(=O)Cc4ccc(O)cc4)=CCC3=C(C)C[C@H](O)[C@@H]12 ZINC000238736370 KC Annotated Mild COc1cc(O)c2c(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@H](OC)[C@](C)(O)C3 ZINC000238736375 KC Annotated Clean CC1=C2CC=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3OC(=O)Cc3ccc(O)cc3)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C1 ZINC000238736382 KC Annotated Anodyne CC(=O)OC[C@@]1(O)CC[C@@H]2C(CO[C@@H]3O[C@H](COC(=O)/C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)=CO[C@@H](OC(=O)CC(C)C)[C@@H]21 ZINC000238736412 KC Annotated Anodyne CC[C@@H]1OC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCNN2C(=O)[C@H]2CCCNN2C1=O ZINC000238736471 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O)C(=O)C[C@](C)(O)C[C@@]4(O)C=C3)C[C@H]2O)C=CC1=O ZINC000238736533 KC 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)c2c(O)ccc(O)c2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O ZINC000238737128 KC Annotated Mild CC(=O)OC[C@@]1(O)[C@@H](OC(C)=O)[C@@]23O[C@@]14OC(C)(C)[C@@H]1C(=O)C[C@@H](C)[C@](O)([C@@H]2C=C(C)[C@@H]3OC(C)=O)[C@H]14 ZINC000238737148 KC Annotated Anodyne COC(=O)[C@]12C3=C([C@H](C)O[C@H]1[C@@H]1C4=C(C(=O)OCC4=C[C@@]45C6=C(C(=O)OCC6)[C@@H](C[C@@H]14)O[C@@H]5C)[C@H]2O)[C@@H](O)OCC3 ZINC000238737418 KC Annotated Anodyne COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CCN4[C@@H]5C[C@H](OC)[C@]6(CC[C@]12[C@](O)(C(=O)OC)[C@@H]6O5)[C@H]43 ZINC000238737505 KC Annotated Anodyne COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000238737752 KC Annotated Anodyne COc1cc(O)c2c(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@H](OC)[C@](C)(O)[C@@H]3O ZINC000238737879 KC Annotated Clean 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)[C@H]3O ZINC000238737884 KC 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=C2C(=O)n3c4c(c5ccccc53)CCN(C=O)[C@@H]4C[C@H]21 ZINC000238737982 KC Annotated Mild COc1cc([C@@H](O)[C@H](CO)Oc2ccc(CCCO[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)cc2OC)ccc1O ZINC000238738672 KC Annotated Anodyne COC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)[C@H](C)N)N1C[C@@H]3[C@@H](OC)c4c(O)c(C)c(OC)c(O)c4[C@H]([C@@H]1C2)N3C ZINC000238739686 KC Annotated Mild COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](S/C(CC/C=C/[S@@](C)=O)=N\OS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O ZINC000238739689 KC Annotated Mild 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](O)[C@H](O)C(=C1C)C2(C)C ZINC000238739958 KC Annotated Anodyne COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)CC2)C(=O)C=C(N[C@H]1O[C@H](C)[C@@H](OC)[C@@H](O)[C@H]1OC)C4=O ZINC000238740010 KC Annotated Mild 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=C3\C[C@H](OC3=O)[C@@H]12 ZINC000238740029 KC Annotated Mild C[C@@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)[C@@H]21 ZINC000238740073 KC Annotated Anodyne CC1=C2CC=C(CO[C@@H]3O[C@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C1 ZINC000238740122 KC Annotated Anodyne CC1(C)O[C@]2(O)C(=O)[C@]13OC(=O)C=C[C@]3(C)[C@H]1CC[C@@]3(C)[C@H](C4=C[C@@H](O)OC4=O)OC(=O)[C@H]4O[C@]43[C@@]12C ZINC000238740156 KC Annotated Anodyne OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](O[C@@H](CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O ZINC000238740715 KC Annotated Anodyne C/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(COC(C)=O)=C13 ZINC000238740769 KC Annotated Anodyne O=C(OC[C@H]1O[C@H](O)[C@@](COC(=O)c2cc(O)c(O)c(O)c2)(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 ZINC000238740831 KC Annotated Clean COC(=O)[C@@]1([C@@H]2OC(=O)C[C@H]2C)CC(=O)c2c(ccc(-c3ccc4c(c3O)C(=O)[C@]3(O)[C@@H]5C[C@H](C)[C@H](O)[C@@]3(O4)C(=O)O5)c2O)O1 ZINC000238741357 KC Annotated Anodyne C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21 ZINC000238741376 KC 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)NC(=S)NC3=O)[C@@H](C)O[C@H](C[C@H](C)O)O[C@@H]2[C@H](C)O1 ZINC000238741444 KC Annotated Clean COc1c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O ZINC000238741496 KC Annotated Clean COc1c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O ZINC000238741507 KC Annotated Clean COc1c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O ZINC000238741521 KC Annotated Clean CO[C@H]1O[C@@H](Oc2c(C[C@H](C)O)cc3c(c2O)[C@@]2(C)CCC(CO)=C(C)[C@@H]2CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238741529 KC Annotated Anodyne COc1ccc([C@H]2OC(=O)[C@](O)(Cc3ccc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]4O)c(OC)c3)[C@@H]2CO)cc1OC ZINC000238741542 KC Annotated Anodyne CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OC(C)=O)[C@@H]1O[C@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238741711 KC Annotated Anodyne COC(=O)[C@]12Oc3cc(-c4cc5c(cc4O)C(=O)[C@@]4(O)[C@@H]6C[C@H](C)[C@H](O)[C@@]4(O5)C(=O)O6)c(O)cc3C(=O)C1=C(O)C[C@@H](C)[C@@H]2O ZINC000238742331 KC Annotated Mild C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O)C(=O)C[C@](C)(O)C[C@@]4(O)C=C3)O[C@@H]2C)C=CC1=O ZINC000238742633 KC Annotated Mild O=C(O[C@H]1O[C@@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)[C@H](O)[C@H](O)[C@@H]1O)c1ccccc1 ZINC000238742840 KC Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C\c3ccc(O)c(OC)c3)[C@H](O)[C@H]2OC(C)=O)OC=C2C(=O)OCC[C@]21O ZINC000238743065 KC Annotated Mild COC(=O)C1=CCC[C@H]2[C@]3(C)C[C@@H](c4ccoc4)OC(=O)C3=C[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@]12C ZINC000238743131 KC Annotated Anodyne O=C1C(O)=C[C@]2([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@]1(O)C(=O)C=C([C@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)[C@H]21 ZINC000238743175 KC Annotated Mild CC1(C)[C@@H]2CC(=O)OC[C@@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C[C@@]4(O)[C@@]24C[C@@](O)([C@H]1O)[C@]3(O)O4 ZINC000238743289 KC Annotated Anodyne C=C[C@H]1[C@H](Cc2nc(C(=O)O)cc3c2[nH]c2ccccc23)C(C(=O)O)=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238743351 KC Annotated Mild CC(=O)OCC1=C2[C@@H](OC1=O)[C@@H]1O[C@]1(C)[C@H]1O[C@@H]1/C=C(/COC(=O)C=C(C)C)[C@@H](OC(=O)[C@]1(C)CO1)[C@@H]2OC(C)=O ZINC000238743500 KC Annotated Anodyne C[S@](=O)CCCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000238743519 KC Annotated Mild CC(=O)O[C@H]1C[C@H](O)[C@@]23COC(=O)[C@]2(O)C2=C(C)CC[C@@]2(C(C)(C)O)[C@@H](O)[C@@H]3[C@]1(O)COC(=O)c1ccccc1 ZINC000238743538 KC 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]1O)C[C@](C)(O)C3 ZINC000238743606 KC Annotated Clean COC(=O)[C@@]12Oc3cc(-c4cc5c(cc4O)C(=O)[C@@]4(O)[C@@H]6C[C@H](C)[C@H](O)[C@@]4(O5)C(=O)O6)c(O)cc3C(=O)C1=C(O)C[C@H](C)[C@@H]2O ZINC000238743812 KC Annotated Mild CCCCCC(=O)O[C@H]1[C@H](OC(=O)CCCCC)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)CCCCC ZINC000238744109 KC Annotated Anodyne COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@H](C)[C@@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(=O)[C@@]1(O)[C@@H](O)C[C@H](C)[C@@H]2O ZINC000238744165 KC Annotated Mild CC(C)C[C@@]1(O)C(=O)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)C(C)(C)C1=O ZINC000238744314 KC Annotated Clean O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 ZINC000238744606 KC Annotated Clean C[S@](=O)CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238744664 KC Annotated Mild CCCCCCCC[C@H](OC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](O)COC(=O)c1ccccc1O)[C@@H](C)C(=O)N[C@@H](CCCN(O)C(=N)N)C(=O)NO ZINC000238744955 KC Annotated Mild COc1cc(/C=C/c2ccc(O)cc2)cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2ccc(O)c(OC)c2)c1 ZINC000238745053 KC Annotated Anodyne CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C ZINC000238745248 KC Annotated Mild 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)c1cc(O)c(O)c(O)c1 ZINC000238745259 KC 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]1c2cc(O)c(O)cc2CCN1C(=O)/C=C/c1ccc(O)c(OC)c1 ZINC000238745382 KC Annotated Mild C=C(CO)C(=O)O[C@H]1C[C@@]2(C)OC(=O)/C(=C/C)[C@]2(O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 ZINC000238745686 KC Annotated Mild C=C(C(=O)O[C@@H]1[C@@H](CO)O[C@@H](OCC2=C3C(=O)C=C(C)[C@@]34C[C@@H](CC2)C(=C)C(=O)O4)[C@H](O)[C@H]1O)[C@@H]1CCC(CO)=C2C(=O)C=C(C)[C@@]2(O)C1 ZINC000238745779 KC Annotated Mild O=C(O)C[C@@H]1C(=O)O[C@@H]2[C@H](COC(=O)c3cc(O)c(O)c(O)c3)O[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@@H](O)C(=O)O4)[C@H]2OC(=O)c1cc(O)c(O)c(O)c1 ZINC000238746162 KC 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)NC(=O)[C@H]2CCCN2C1=O ZINC000238746182 KC Annotated Anodyne CC(=O)OC[C@@]1(O)CC[C@@H]2C(CO[C@H]3O[C@@H](COC(=O)/C=C\c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]3O)=CO[C@H](OC(=O)CC(C)C)[C@@H]21 ZINC000238746660 KC Annotated Anodyne COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)cc(OC)c1O ZINC000238746706 KC Annotated Anodyne Cc1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)c2o1 ZINC000238747003 KC Annotated Clean C=C[C@H]1[C@H]2OC=C(C(=O)OC)[C@H]1C[C@@H]1N[C@@H](Cc3c1[nH]c1ccccc31)C(=O)OC[C@@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238747040 KC Annotated Mild C=C[C@H]1[C@H](Cc2nc(C(=O)O)cc3c2[nH]c2ccccc23)C(C(=O)O)=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238747283 KC Annotated Mild C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O)[C@H]2OC(C)=O)OC=C2C(=O)OCC[C@]21O ZINC000238747760 KC Annotated Mild O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)C2=Cc3cc(O)c(O)cc3[C@H](c3ccc(O)c(O)c3)[C@H]2C(=O)O)C1 ZINC000238747907 KC Annotated Clean C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C\C)CO)[C@@H](O)[C@@H](C(=O)OCC(=O)CCC)[C@@H]1CC[C@@](CCl)(O1)[C@@H]2O ZINC000238748008 KC Annotated Reactive COc1cc([C@@H](O)[C@H](CO)Oc2ccc(CCCO[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2OC)ccc1O ZINC000238748228 KC Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(O)[C@H]3OC[C@]4(O)[C@@H](OC(C)=O)C[C@H](O)[C@@](C)([C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@H]34 ZINC000238748328 KC Annotated Anodyne C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1CCC1=C(O)COC1=O ZINC000238748546 KC Annotated Mild C/C(=C/C(=O)N(O)CCC[C@H](N)C(=O)OCC/C(C)=C\C(=O)N(O)CCC[C@H](N)C(=O)OCC/C(C)=C\C(=O)N(O)CCC[C@H](N)C(=O)O)CCO ZINC000238749326 KC Annotated Anodyne COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3OC=C(C(=O)O)[C@H]4CC[C@@](C)(O)[C@@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 ZINC000238749336 KC Annotated Anodyne O=C1OC[C@H]2O[C@H](O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000238749346 KC Annotated Clean CC[C@H](O)CCCC/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 ZINC000238749390 KC Annotated Anodyne O=C1OC[C@H](O)[C@H]([C@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@@H]2[C@@H]4O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000238749462 KC Annotated Clean NC1=N/C(=C2/CCNC(=O)c3[nH]ccc32)C(=O)N1[C@H](CNC(=O)c1cc(Br)c[nH]1)Cc1c[nH]c(N)n1 ZINC000238749592 KC Annotated Anodyne O=C1O[C@@H]2[C@@H](OC(=O)c3cc(O)c(O)c(O)c3-c3c1cc(O)c(O)c3O)[C@H](O)O[C@H](CO)[C@H]2OC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c2oc(=O)c3cc(O)c(O)c4oc(=O)c1c2c43 ZINC000238749617 KC Annotated Clean COC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)[C@H](C)N)N1C[C@@H]3Cc4cc(C)c(OC)c(O)c4[C@H]([C@H]1C2)N3C ZINC000238749864 KC Annotated Mild COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CNC(=O)[C@H](C)N)N1[C@@H](C2)[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]([C@H]1O)N2C ZINC000238749934 KC Annotated Mild COC(=O)[C@H]1O[C@@H](Oc2cccc(OC)c2[C@@H]2CC(=O)c3c(O)cc(OC)c(OC)c3O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238750081 KC Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2c(O)cc(CCCO[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)cc2OC)ccc1O ZINC000238750194 KC Annotated Anodyne COc1cc2c(O[C@@H]3OC[C@](O)(CO)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000238750230 KC Annotated Anodyne C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C/C=C(\COC(=O)Cc3ccc(O)cc3)CC[C@@H]12 ZINC000238750234 KC Annotated Mild C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(=O)/C(C)=C/CC[C@H](C)CCO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CC(=O)O ZINC000238750237 KC 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)c1ccccc1)[C@H]24 ZINC000238750346 KC Annotated Mild CC(=O)O[C@@H]1[C@@H](OC(C)=O)O[C@@H](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)[C@H]1OC(C)=O ZINC000238750402 KC 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(O)(O)[C@@H](C)O3)C(=O)c3c(cc4cc(O)c(C)c(O)c4c3O)C[C@@H]12 ZINC000238750412 KC Annotated Mild C=C(CO)C(=O)O[C@H]1C[C@@]2(C)OC(=O)/C(=C\C)[C@]2(O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 ZINC000238750522 KC Annotated Mild O=C(O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2oc(=O)c3c(O)c(O)cc4c(=O)oc(c1O)c2c43)c1cc(O)c(O)c(O)c1 ZINC000238750580 KC Annotated Clean CCO[C@@]1(O)[C@@H](C)[C@@H](OC(=O)c2cc(OC)c(OC(C)=O)c(OC)c2)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238751314 KC Annotated Anodyne CC[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCNN2C(=O)[C@H]2CCCNN2C1=O ZINC000238751438 KC Annotated Anodyne COc1cc([C@@H](O)[C@H](CO)Oc2c(O)cc(CCCO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2OC)ccc1O ZINC000238751500 KC Annotated Anodyne C[C@@H]1CC[C@@]23COC(=O)C2=C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]3[C@]1(C)CCC1=CC(=O)OC1 ZINC000238752192 KC Annotated Anodyne O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000238752275 KC Annotated Clean C=C[C@@H]1[C@@H]2C=C3c4[nH]c5ccccc5c4CCN3C(=O)C2=C(O)O[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000238752359 KC Annotated Mild COc1cc(O)c2c(c1Cl)[C@](C)(O[C@H]1C[C@](C)(O)[C@@H](OC)[C@H](C)O1)[C@H]1C[C@@]3(O)[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O ZINC000238752739 KC Annotated Mild CC[C@H]1NC(=O)[C@H]([C@H](C)C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@@H](c2ccccc2)N(C)C1=O ZINC000238752890 KC Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1[C@H](OC(=O)CC(C)C)[C@@H](CO)O[C@H](O[C@]2(COC(=O)CC(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)CC(C)C ZINC000238753023 KC Annotated Anodyne COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(CCCO[C@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)cc2OC)ccc1O ZINC000238753128 KC Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(COC(=O)Cc2ccc(O)cc2)=CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238753257 KC Annotated Mild COc1cc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO[C@@H]2O[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)ccc1O ZINC000238753352 KC Annotated Anodyne CC(=O)OC[C@@]1(O)CC[C@@H]2C(CO[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)=CO[C@@H](OC(=O)CC(C)C)[C@@H]21 ZINC000238753883 KC Annotated Anodyne COc1c(C)ccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(O)[C@@H](O)[C@H]3O[C@H]1OC[C@@H](O)[C@@H](OC)[C@H]1O ZINC000238753976 KC Annotated Clean COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C(=C(C)C)[C@H](C)O)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 ZINC000238754042 KC Annotated Mild COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)[C@]4(O)[C@H]6C[C@@H](C)[C@@H](O)[C@]4(O5)C(=O)O6)c(O)c3C(=O)C1=C(O)C[C@H](C)[C@H]2O ZINC000238754167 KC Annotated Mild CC[C@@H]1NC(=O)[C@@H]2CC(Cl)=CN2C(=O)[C@H](CC)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O ZINC000238754686 KC Annotated Anodyne CCCCCC(=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)CCCCC)[C@H](OC(=O)C(C)C)[C@H]1OC(C)=O ZINC000238754805 KC Annotated Anodyne O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)c1 ZINC000238755050 KC Annotated Clean COc1cc(C[C@H]2C(=O)OC[C@@H]2[C@@H](O)c2ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O ZINC000238755139 KC Annotated Anodyne CCCCCC[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 ZINC000238755225 KC Annotated Anodyne COc1cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](OC)[C@@H](O)[C@H](O)[C@@H]4O)cc4c(=O)oc(c1OC)c2c34 ZINC000238755250 KC Annotated Bother CC(=O)O[C@H]1C[C@H](O)[C@@]2(OC(C)=O)CO[C@H]3[C@H]2[C@]1(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1=C(C)[C@@H](O)C[C@]3(O)C1(C)C ZINC000238755790 KC Annotated Anodyne COc1cc(/C=C/C(=O)O[C@H]2[C@H](c3c(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)OC[C@H](O)[C@@H]2O)cc(OC)c1O ZINC000238755955 KC Annotated Anodyne O=C1OC[C@@H]2O[C@H](/C(=C/CO)CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3ccc(O)c(O)c3)oc3c(O)ccc1c23 ZINC000238756285 KC Annotated Clean COc1cc([C@@H](O)[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)Oc2ccc(CCCO)cc2O)ccc1O ZINC000238756420 KC Annotated Anodyne COc1cc([C@@H](O)C(=O)OC[C@@H]2O[C@H](OCCC[C@@H]3OC(=O)c4ccccc43)[C@@H](O)[C@H](O)[C@H]2O)ccc1O ZINC000238756726 KC Annotated Anodyne CC(C)C[C@@]1(O)C(=O)C(C)(C)C(=O)C(C)(C)[C@@H]1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238756789 KC Annotated Clean 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(O)OC(=O)C=C4[C@@]3(C)O)[C@@]12C ZINC000238756959 KC Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)[C@@]13OC(C)(C)[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]3OC(C)=O ZINC000238757090 KC Annotated Anodyne COc1cc([C@H](O)[C@H](CO)Oc2ccc(CCCO[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)cc2OC)ccc1O ZINC000238757153 KC Annotated Anodyne COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c3c(O)ccc(OC)c3oc2c1 ZINC000238757241 KC Annotated Bother CC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@@H](N)[C@H](O)[C@H](C)O2)[C@@H]2[C@H](O)C3=C(C[C@@H]2C1)C(=O)c1cccc(O)c1C3=O ZINC000238757278 KC Annotated Mild O=C(O[C@@H]1C[C@@H](OC(=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)c1cc(O)c(O)c(O)c1 ZINC000238757534 KC Annotated Clean 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](O)[C@@H](O)[C@]21C ZINC000238757542 KC Annotated Anodyne COc1cc(C[C@@]2(O)CC[C@H](c3ccc(O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O ZINC000238757551 KC Annotated Anodyne CCCCOC(=O)C[C@H](C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](OC(C)=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 ZINC000238757645 KC Annotated Anodyne COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(CCCO)cc4[C@H]3CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2OC)ccc1O ZINC000238757696 KC Annotated Anodyne COC1=CC=C[C@H]2C(=O)c3c(O)c4c(c(O)c3C(=O)[C@@H]12)[C@@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C[C@](O)(C(C)=O)C4 ZINC000238757776 KC Annotated Clean O=C(/C=C\c1ccccc1)O[C@H]1[C@H](Oc2ccccc2COC(=O)[C@]2(O)C=CCCC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000238757786 KC 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(=O)OCC(=O)[C@H](C)CC)[C@@H]1CC[C@@](CCl)(O1)[C@@H]2O ZINC000238758096 KC Annotated Reactive C[C@@H]1O[C@@H]2O[C@H]3[C@H](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]2CC1=O ZINC000238758271 KC Annotated Mild CC[C@H](C)[C@H]1NC(=O)[C@@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CC[S@@](C)=O)C(=O)N2)OC(=O)C[C@@H]1O ZINC000238758330 KC Annotated Reactive CCC(=O)C(=O)NC[C@@H]1C2=C(C[C@H]3[C@@H]4C5=C(C[C@H]([C@@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O ZINC000238758434 KC Annotated Mild COc1cc([C@@H]2Oc3c(O)cc(/C=C/CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3[C@H]2CO)cc(OC)c1OC ZINC000238758844 KC Annotated Anodyne O=C(O[C@@H]1[C@@H](O)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]1O)c1cc(O)c(O)c(O)c1 ZINC000238758858 KC Annotated Clean OC[C@]1(O)CO[C@H](OC[C@H]2O[C@@H](O[C@H](CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O ZINC000238759055 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(/C=C/C(=O)c5ccc(O)cc5O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)ccc1O ZINC000238759116 KC Annotated Mild O=C(O[C@@H]1O[C@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 ZINC000238759319 KC Annotated Anodyne 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)N2NCCC[C@@H]2C(=O)N2NCCC[C@H]2C(=O)N1C ZINC000238759922 KC 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(OC(CO)CO)c(OC)c2)OC=C2C(=O)N3CCc4cc(OC)c(O)cc4[C@H]3C[C@H]21 ZINC000238760048 KC Annotated Mild C/C=C(/C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](c2ccoc2)O[C@H]3O)[C@@]1(CO)CC(=O)O ZINC000238760119 KC Annotated Anodyne O=C(O[C@H]1C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000238760141 KC Annotated Clean O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 ZINC000238760153 KC Annotated Clean COC(=O)c1c(O[C@@H]2O[C@H](C)[C@H](OC)[C@H](OC)[C@H]2OC)cc2c(O)c3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O ZINC000238760193 KC Annotated Mild COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc([C@@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)ccc1O ZINC000238760396 KC Annotated Anodyne C[C@H](CC[C@@H]1[C@@]2(C)CO[C@]1(C)CC(=O)C2)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238760479 KC Annotated Clean COC(=O)c1c(O[C@@H]2O[C@H](C)[C@H](OC)[C@H](OC)[C@H]2O)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O ZINC000238760612 KC Annotated Mild 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(=O)CO)C3)C2=O ZINC000238760730 KC Annotated Clean COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)[C@@]4(O)[C@@H]6C[C@H](C)[C@H](O)[C@@]4(O5)C(=O)O6)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2O ZINC000238761050 KC Annotated Mild COc1cc(C(=O)OC[C@H]2O[C@@H](OC(C)(C)[C@@H]3Cc4cc5ccc(=O)oc5c(O)c4O3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O ZINC000238761061 KC Annotated Anodyne COc1cc(O)c2c(c1Cl)[C@](C)(O[C@H]1C[C@](C)(NOC(C)=O)[C@@H](OC)[C@H](C)O1)[C@H]1C[C@@]3(O)[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O ZINC000238761066 KC Annotated Mild 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]2C[C@@H](O)CN2C1=O ZINC000238761116 KC Annotated Anodyne COC(=O)[C@H]1O[C@@H](OC[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000238761167 KC Annotated Anodyne CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@H]2[C@@H](O)C[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)OC(=O)[C@H]3O[C@]321 ZINC000238761226 KC Annotated Anodyne COC[C@H](C[C@H]1O[C@@H]2[C@@H](NC(=O)[C@@H](O)[C@@]3(OC)CC(=O)[C@@H](C)[C@@H](C)O3)OCO[C@@H]2[C@@H](OC)C1(C)C)OC ZINC000238761269 KC Annotated Anodyne C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@H]2OC(C)=O)OC=C2C(=O)OCC[C@]21O ZINC000238761415 KC Annotated Mild COC(=O)N1c2c(ccc3c2OCO3)[C@@]23CCN4C=C(C=O)[C@H](O)[C@](C(=O)OC)(CC[C@H]2[C@@]1(O)C(=O)OC)[C@H]43 ZINC000238761587 KC Annotated Reactive O=C(O[C@@H]1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)[C@H](O)[C@@H](CO)O[C@H]1O)c1cc(O)c(O)c(O)c1 ZINC000238761807 KC Annotated Clean O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000238761881 KC 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]1c2cc(O)c(O)cc2CCN1C(=O)/C=C\c1ccc(OC)c(O)c1 ZINC000238762026 KC Annotated Mild CC(=O)O[C@H]1[C@H](C)O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238762095 KC Annotated Anodyne COC(=O)[C@H]1C(=O)c2c([nH]c(C[C@H]3NC(=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 ZINC000238762189 KC Annotated Anodyne COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O ZINC000238762301 KC Annotated Anodyne N[C@H](CCOc1ccc(/C(=N/O)C(=O)N[C@@H]2CN([C@@H](C(=O)O)c3ccc(O)c(Cl)c3)C2=O)cc1)C(=O)O ZINC000238762303 KC 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)[C@H](O)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@H]2CCCN2C1=O ZINC000238762367 KC 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](OC(C)=O)[C@@H](CO)[C@H]1[C@@H]2O ZINC000238762392 KC Annotated Anodyne C[S@](=O)CCCCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238762522 KC Annotated Mild CO[C@@H]1O[C@H](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)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000238762585 KC Annotated Anodyne Cc1cc(O)c2c(c1)[C@@](O)(O[C@@H]1O[C@@H](OC(=O)c3ccccc3)[C@H](O)[C@H](O)[C@H]1O)c1cc(O)cc(O)c1C2=O ZINC000238762816 KC Annotated Anodyne COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NC[C@@H](O)[C@@H](O)CNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2 ZINC000238762839 KC Annotated Anodyne C=C1C[C@@H](O)[C@@H]2O[C@]3([C@@H](OC(=O)CO)[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 ZINC000238763106 KC Annotated Reactive O=C(O[C@@H]1C[C@@](OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)O)C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000238763483 KC Annotated Clean O=C(O[C@H]1[C@H](O)C[C@](OC(=O)c2cc(O)c(=O)c3c(O)c(O)c(O)cc3c2)(C(=O)O)C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000238763498 KC Annotated Clean CCCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1C[C@H](O)CCNC(=O)/C=C/[C@H](O)NC1=O)[C@H](C)O ZINC000238763715 KC Annotated Mild O=C1C[C@@H](c2ccc(O)cc2)c2c(O)cc(O)c3c(=O)c(O)c(oc23)-c2cc(O)c(O)c(c2)O[C@@H]2O[C@H](CO1)[C@@H](O)[C@H](O)[C@H]2O ZINC000238763885 KC Annotated Clean COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)[C@@]4(O)[C@@H]6C[C@H](C)[C@H](O)[C@@]4(O5)C(=O)O6)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2O ZINC000238764117 KC Annotated Mild CC1(C)C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)=CC(=O)C2=C1SCC(=O)N2 ZINC000238764222 KC Annotated Mild O=C1OC[C@H]2O[C@@H](O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000238764476 KC Annotated Clean OC[C@]1(O)CO[C@H](OC[C@@H]2O[C@H](O[C@@H]3CCCCc4ccc(O)c(c4)Oc4ccc(cc4)CC3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000238764765 KC Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@@](C)([C@@H](O)C[C@H](O)[C@]34CO4)[C@H](OC(C)=O)[C@@H](O)C(=C1C)C2(C)C ZINC000238765018 KC Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(C)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000238765075 KC Annotated Bother 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](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000238765205 KC Annotated Anodyne CO[C@H]1[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2OC)c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)C[C@@]1(C)O ZINC000238765349 KC Annotated Clean COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(CCCO[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@H]3O)cc2O)ccc1O ZINC000238765545 KC Annotated Anodyne C=C(CO)C(=O)O[C@H]1C[C@@]2(C)OC(=O)C(C(C)=O)=C2CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 ZINC000238765751 KC Annotated Mild COC(=O)C1=CCC[C@H]2[C@]3(C)C[C@@H](c4ccoc4)OC(=O)C3=C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]12C ZINC000238766069 KC Annotated Anodyne O=C(/C=C\c1ccc(O)cc1)O[C@H]1[C@H](Oc2ccccc2COC(=O)[C@]2(O)C=CCCC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000238766118 KC Annotated Anodyne CC[C@@H]1NC(=O)[C@@H]2CC=C(Cl)N2C(=O)[C@H](CC)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O ZINC000238766280 KC Annotated Anodyne COc1c(Cl)ccc2c(=O)c3c(oc12)=C1OCO[C@H]2[C@@H](OC)c4cc5c(c(O)c4[C@@](O)(C=3O)[C@H]12)C(=O)N(C)[C@H](OC)[C@@H]5O ZINC000238766753 KC Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)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 ZINC000238767194 KC Annotated Anodyne CO[C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](Oc3cccc4c(=O)c5c(N)c(=O)c6ccc(C)c7c(=O)oc(c-5c67)c34)O[C@H](C)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O ZINC000238767478 KC Annotated Bother COc1cc(CCCO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O[C@H](CO)[C@@H](O)c1cc(OC)c(O)c(OC)c1 ZINC000238767542 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc([C@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)ccc1O ZINC000238768207 KC Annotated Anodyne 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)N2NCCC[C@@H]2C(=O)N2NCCC[C@H]2C(=O)N1C ZINC000238768231 KC Annotated Anodyne C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](OC(C)=O)[C@@H]2OC(=O)c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 ZINC000238768322 KC Annotated Mild COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)[C@@]4(O)[C@@H]6C[C@H](C)[C@H](O)[C@@]4(O5)C(=O)O6)c(O)c3C(=O)C1=C(O)C[C@H](C)[C@H]2O ZINC000238768440 KC Annotated Mild 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](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H]2C[C@H](O)CN2C1=O ZINC000238768568 KC Annotated Anodyne COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@@H]3CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2OC)ccc1O ZINC000238769057 KC Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(C)C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CCC[C@@H]2[C@@](C)(CCC2=CC(=O)OC2)[C@@H]1C ZINC000238769136 KC Annotated Anodyne COC(=O)[C@@]12OC[C@]34[C@@H]([C@@H](O)[C@@H]1O)[C@@]1(C)C=C(O)C(=O)C(C)=C1C[C@H]3OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24 ZINC000238769330 KC Annotated Mild C[C@H]1CC[C@H]([C@H](CO[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O)[C@H]1C(=O)O ZINC000238769714 KC Annotated Anodyne COc1cc(C(=O)O[C@@H](C(=O)N/C(C(=O)NCC(C)=O)=C2\[C@@H](OC(C)=O)[C@@H](O)[C@H]3CN23)[C@]2(C)CO2)c2cccc(C)c2c1 ZINC000238769778 KC Annotated Anodyne CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccccc2C(C)=O)O[C@H](CO[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O ZINC000238770025 KC 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)(COC(=O)/C(=C/C)CO)[C@@H]1[C@H](O)C=C(C)[C@@H]12 ZINC000238770185 KC Annotated Mild Nc1ncc([C@H]2NC3=N/C(=C4\CCNC(=O)c5[nH]ccc54)C(=O)N3[C@@H]2CNC(=O)c2cc(Br)c[nH]2)[nH]1 ZINC000238770307 KC Annotated Anodyne COc1cc([C@H]2OC[C@]34O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@]3(c3ccc(O)c(OC)c3)OC[C@H]24)ccc1O ZINC000238770396 KC Annotated Anodyne C/C(=C\CO)CC/C=C(\C)C(=O)OC/C=C(\C)[C@H](O)C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238770498 KC Annotated Anodyne C[C@H]1CC[C@H]([C@@H](CO[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O)[C@H]1C(=O)O ZINC000238770770 KC Annotated Anodyne CO/C(CC(=O)c1cc(O)c(O)c(O)c1)=C1\C[C@@]2(OC1=O)[C@@H]1O[C@@H]1[C@@]1(O)[C@H]3C(=O)O[C@@H]([C@@H](OC)[C@@]21C)[C@@]3(O)C(C)C ZINC000238770885 KC Annotated Clean CC(=O)O[C@H]1[C@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C2=C(C)[C@@H](O)C[C@]21C(C)(C)O ZINC000238771148 KC Annotated Anodyne COc1cc([C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](CO)Oc2c(OC)cc(CCCO)cc2OC)ccc1O ZINC000238771493 KC Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)C(C)=C1CC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@](OC(C)=O)(c4ccc(O)cc4)[C@H]3O)[C@@H]12 ZINC000238771504 KC Annotated Mild COc1cc([C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](CO)Oc2c(O)cc(CCCO)cc2OC)ccc1O ZINC000238771506 KC Annotated Anodyne CC(C)(O)[C@H]1CC(=O)[C@]2(C)[C@H]([C@@H](O)C[C@@]3(C)[C@H](C4=C[C@@H](O)OC4=O)OC(=O)[C@H]4O[C@]432)[C@@]1(C)CCC(=O)O ZINC000238771686 KC Annotated Anodyne C=C1C(=O)O[C@@H]2[C@H]3C(CO[C@@H]4O[C@H](COC(=O)Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)=CCC3=C(C)C[C@H](O)[C@@H]12 ZINC000238771869 KC Annotated Mild CC[C@H](C)CCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCC(C)C)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(COC(C)=O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1O ZINC000238772033 KC Annotated Anodyne CC[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CC)NC(=O)[C@@H]2CC=C(Cl)N2C1=O ZINC000238772049 KC Annotated Anodyne CCC[C@H](O)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 ZINC000238772096 KC Annotated Anodyne C[C@@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C(C(=O)O)CCC[C@@H]2[C@@]12C[C@@H](c1ccoc1)OC2=O ZINC000238772194 KC Annotated Anodyne CCCCC[C@H](O)C/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 ZINC000238772481 KC Annotated Anodyne COc1cc(/C=C/C(=O)O[C@@H]2[C@H]3OC(=O)c4cc(O)c(OC)c(O)c4[C@@H]3O[C@H](CO)[C@H]2O)cc(OC)c1O ZINC000238772564 KC Annotated Anodyne COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@H]2CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O ZINC000238772701 KC Annotated Anodyne Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O ZINC000238772917 KC 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](O)[C@@H](C(=O)N13)N4C)C(=O)C(C)=C(OC)C2=O ZINC000238772978 KC Annotated Mild COc1cc([C@@H](O)[C@H](CO)Oc2ccc(CCCO[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)cc2O)ccc1O ZINC000238773019 KC 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]2C[C@@H](O)CN2C1=O ZINC000238773152 KC Annotated Anodyne O=C(O[C@H]1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)C[C@](O)(C(=O)O)C[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000238773290 KC Annotated Clean CC(=O)O[C@H]1C[C@H](O)[C@@]2(O)CO[C@H]3[C@H]2[C@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](O)C1=C(C)[C@@H](O)C[C@]13C(C)(C)O ZINC000238773311 KC Annotated Anodyne O=C1/C=C/c2ccc(c(O)c2)O[C@@H]2O[C@H](COC(=O)/C=C/c3cc(O)c(O)cc3C1)[C@@H](O)[C@H](O)[C@H]2O ZINC000238773658 KC Annotated Mild COc1cc([C@@H](O)[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)Oc2ccc(CCCO)cc2OC)ccc1O ZINC000238773953 KC Annotated Anodyne O=C1OC[C@H](O)[C@H]([C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]2[C@@H]4O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000238774041 KC Annotated Clean CC(=O)O[C@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C2=C(C)[C@@H](O)C[C@]21C(C)(C)O ZINC000238774069 KC Annotated Anodyne CO[C@H]1O[C@@H](O[C@H]2OC=C(C(=O)O)[C@@H]3CC=C(COC(=O)/C(C)=C/CC[C@@H](C)CCO)[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000238774239 KC Annotated Anodyne COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)[C@@]4(O)[C@@H](O)C[C@H](C)[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2O ZINC000238774256 KC Annotated Mild C[C@H]1O[C@H](n2ccc(NC(=O)c3ccc(N)cc3)nc2=O)CC[C@@H]1O[C@H]1O[C@H](C)[C@@H](N(C)C)[C@@H](O)[C@@H]1O ZINC000238774294 KC Annotated Anodyne COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3OC=C(C(=O)O)[C@H]4CC[C@](C)(O)[C@@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 ZINC000238775130 KC Annotated Anodyne O=C(O)C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](O)[C@H](O)CO ZINC000238775412 KC 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)c2c(O)ccc(O)c2-c2cccc(O)c2)OC=C2C(=O)OCC[C@@]21O ZINC000238775426 KC Annotated Mild CO[C@@]12C(=O)C(C(N)=O)=C(O)[C@H](O)[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 ZINC000238775554 KC Annotated Mild O=C(OC[C@H]1O[C@@H](S/C(CCCCCCO)=[N+](/[O-])S(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000238775558 KC Annotated Mild O=C(O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1OC(=O)c1cc(Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)c(O)c(O)c1O)c1cc(O)c(O)c(O)c1 ZINC000238775943 KC Annotated Clean COc1cc(C[C@H](O)CO)cc(OC)c1Nc1c(OC)ccc(CCCO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c1O ZINC000238776361 KC Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](Oc2ccccc2COC(=O)[C@]2(O)C=CCCC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000238776423 KC Annotated Anodyne COc1cc(/C=C/C(=O)O[C@H]2[C@H](c3c(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c4oc(-c5ccc(O)cc5)cc(=O)c4c3O)OC[C@H](O)[C@@H]2O)cc(OC)c1O ZINC000238776455 KC Annotated Anodyne COC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238776501 KC Annotated Anodyne COc1cc(O)c2c(c1)C(=O)[C@@]13C[C@@H](C(C)(C)O)O[C@@H]1[C@]1(O)CC(=O)/C(=C(/C)O)C(=O)[C@]1(O)C(O)=C3C2=O ZINC000238776724 KC Annotated Mild COC(=O)[C@@H]1OC(=O)[C@@]2(C)[C@H]3O[C@]45CC(=O)O[C@@H](C6=C[C@@H](OC)OC6=O)[C@]4(C)CC[C@]5(OC(C)=O)[C@H]3C(=O)C(C)(C)[C@H]12 ZINC000238776855 KC Annotated Anodyne COc1cc(O)c2c(c1Cl)[C@](C)(O[C@H]1C[C@@](C)(O)[C@@H](OC)[C@@H](C)O1)[C@H]1C[C@@]3(O)[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O ZINC000238776897 KC Annotated Mild CC(=O)C1=C[C@]2(O[C@@H]3O[C@@H](C)C(=O)C[C@H]3C(=O)CO)C(=O)c3c(cc4cccc(O)c4c3O)C[C@H]2[C@@H](O)[C@H]1O ZINC000238777059 KC Annotated Mild CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@]321 ZINC000238777255 KC Annotated Mild COC(=O)[C@@]12OC[C@]34[C@@H]([C@@H](O)[C@@H]1O)[C@@]1(C)C=C(O)C(=O)C(C)=C1C[C@H]3OC(=O)[C@H](OC(=O)c1ccccc1)[C@@H]24 ZINC000238777842 KC Annotated Mild COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](OC)[C@H](OC)[C@H]2OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)C(=O)[C@]1(O)C3=O ZINC000238778275 KC Annotated Mild C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C\c3ccc(O)cc3)[C@H](O)[C@H]2OC(C)=O)OC=C2C(=O)OCC[C@]21O ZINC000238778619 KC Annotated Mild C[C@@H]1O[C@@H](CC(=O)O)[C@@H](O)C2=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 ZINC000238778975 KC 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](CO)C(=O)N2C)N(C)C3=O)cc1 ZINC000238779290 KC 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](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 ZINC000238779336 KC Annotated Clean COC(=O)c1c(O[C@@H]2O[C@H](C)[C@H](OC)[C@H](OC)[C@H]2OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O ZINC000238779498 KC 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]3[C@]3(O)C=C(C)[C@@](O)(O3)[C@@H]1OC(C)=O)OC2=O ZINC000238780396 KC Annotated Mild CN[C@H]1[C@H](C)O[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000238780695 KC Annotated Clean COC(=O)c1c(O[C@@H]2O[C@H](C)[C@H](OC)[C@H](O)[C@H]2OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O ZINC000238780825 KC Annotated Mild O=C(O[C@@H]1[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C[C@H]1O)c1cc(O)c(O)c(O)c1 ZINC000238781014 KC Annotated Clean COc1cc(C(=O)O[C@@H](C(=O)N/C(C(=O)N/C(=C/O)C(C)=O)=C2\[C@@H](OC(C)=O)[C@@H](O)[C@H]3CN23)[C@@]2(C)CO2)c2cccc(C)c2c1 ZINC000238781111 KC Annotated Mild O=C(/C=C/c1ccc(O)cc1)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 ZINC000238781404 KC 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)NC(=O)NC3=O)[C@@H](C)O[C@H](C[C@H](C)O)O[C@@H]2[C@@H](C)O1 ZINC000238781639 KC Annotated Clean COc1cc(C(=O)OC[C@@H]2O[C@H](OC(C)(C)[C@@H]3Cc4cc5ccc(=O)oc5c(O)c4O3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O ZINC000238781691 KC Annotated Anodyne COc1cc(OC)c2c(c1)O[C@H](c1cc(O)c(O)c(OC)c1)[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]2O ZINC000238781719 KC Annotated Clean CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H]1O ZINC000238781725 KC Annotated Mild CC[C@@H]1NC(=O)[C@H]([C@H](C)C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c2ncccc2O)COC(=O)[C@H](c2ccccc2)N(C)C1=O ZINC000238781771 KC Annotated Anodyne COC[C@H](/C=C/c1cc(O)c2c(c1)C(=O)[C@@H](c1ccc(O)c(OC)c1)O2)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238782008 KC Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(C)C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CCC[C@@H]2[C@@](C)(CCC2=CCOC2=O)[C@@H]1C ZINC000238782351 KC Annotated Anodyne C=C[C@@H](CO)[C@H]1C[C@H]2c3c(c4ccccc4n3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCN2C=C1C(=O)OC ZINC000238782443 KC Annotated Mild CC(=O)OC[C@@]1(O)CC[C@@H]2C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)=CO[C@H](OC(=O)CC(C)C)[C@@H]21 ZINC000238782542 KC Annotated Anodyne COc1cc(O[C@H]2O[C@@H](CO[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)c3c(O)ccc(OC)c3oc2c1 ZINC000238782627 KC Annotated Bother C[C@@H]1C[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](OC(=O)Cc3ccc(O)cc3)[C@H]2OC(=O)Cc2ccc(O)cc2)CC(=O)O1 ZINC000238782778 KC Annotated Anodyne CCCCOC(=O)C[C@@H](C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](OC(C)=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 ZINC000238782847 KC Annotated Anodyne COc1cc(O[C@H]2O[C@@H](CO[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)c3c(O)c(OC)ccc3oc2c1 ZINC000238782910 KC Annotated Bother O=C(/C=C/c1ccccc1)O[C@H]1[C@H](Oc2ccccc2COC(=O)[C@@]2(O)C=CCCC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000238783001 KC Annotated Anodyne O=C1OC[C@@H](O)[C@H]([C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@@H]2[C@@H]4O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000238783139 KC 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(=O)[C@@H](C)O1 ZINC000238783313 KC Annotated Clean C[C@H](/C=C/[C@@H]1[C@@]2(C)CO[C@]1(C)CC(=O)C2)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000238783471 KC Annotated Clean COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)[C@@]4(O)[C@@H]6C[C@H](C)[C@@H](O)[C@@]4(O5)C(=O)O6)c(O)c3C(=O)C1=C(O)C[C@H](C)[C@@H]2O ZINC000238784024 KC Annotated Mild Cc1cc(=O)c2c(O)cc(O)c([C@H]3O[C@@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@H](O)[C@H](O)[C@@H]3O)c2o1 ZINC000238784039 KC Annotated Clean CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)OC(=O)[C@H]3O[C@]321 ZINC000238785025 KC Annotated Mild O=c1c2c(oc3c(-c4cc(O)c5oc6cc(O)cc(O)c6c(=O)c5c4O)c(O)cc(O)c13)[C@@H](O)CC[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238785060 KC Annotated Bother COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](S/C(CC/C=C/[S@@](C)=O)=N\O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000238786009 KC Annotated Mild COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](S/C(CC/C=C/[S@@](C)=O)=N/O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000238786010 KC Annotated Mild COC(=O)[C@@H]1OC(=O)[C@@]2(C)[C@H]3O[C@]45CC(=O)O[C@@H](C6=CC(=O)O[C@@H]6O)[C@]4(C)CC[C@]5(OC(C)=O)[C@H]3C(=O)C(C)(C)[C@H]12 ZINC000238786227 KC Annotated Anodyne C=C[C@H]1[C@H](C[C@@H]2NCCc3c2[nH]c2ccccc32)C(OC(C)=O)=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238786228 KC Annotated Mild COc1cc(O[C@H]2O[C@@H](CO[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)c3c(O)c(OC)ccc3oc2c1 ZINC000238786433 KC Annotated Bother COc1ccc(-c2cc3cc(CCCO[C@@H]4O[C@H](CO[C@@H]5C[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(OC)c3o2)cc1OC ZINC000238786564 KC Annotated Anodyne COc1c(OC(C)=O)cc2c(=O)oc3c(OC)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c34 ZINC000238786826 KC Annotated Bother O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO[C@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](O)[C@@H]1O ZINC000238786832 KC Annotated Clean C[C@]12C[C@@H](O)[C@H]3C[C@]1(O[C@@H]1O[C@H](COC(=O)c4ccccc4)[C@H](O)[C@H](O)[C@H]1O)[C@@]3(COC(=O)c1ccccc1)C(=O)O2 ZINC000238786853 KC Annotated Anodyne CC1=CC[C@H]2[C@@](C)(COC(=O)C[C@@](C)(O)CC(=O)O)CCC[C@]2(C)[C@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238787098 KC Annotated Anodyne O=C(/C=C\c1ccc(O)cc1)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 ZINC000238787144 KC Annotated Anodyne COc1cc(CCCO[C@@H]2O[C@H](CO[C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12 ZINC000238788229 KC Annotated Anodyne COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)cc5oc6c(c(=O)c5c4O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@H]6O)cc(O)c3oc2c1 ZINC000238788239 KC Annotated Bother COc1cc(/C=C/C(=O)OC[C@H]2O[C@H]3c4c(cc(O)c(OC)c4O)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000238788290 KC Annotated Anodyne NC1=N[C@@]23[C@@H](N1)O[C@H]1NC(N)=N[C@@]1(O)[C@@H]2[C@H](CNC(=O)c1cc(Br)c(Br)[nH]1)[C@@H](CNC(=O)c1cc(Br)c(Br)[nH]1)[C@@H]3Cl ZINC000238788396 KC Annotated Reactive CC(C)CC(=O)OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](OC(=O)CC(C)C)[C@@H]2OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@@H](O)[C@@H]1O ZINC000238788447 KC Annotated Anodyne CC1=CC(=O)CC(C)(C)[C@@]1(O)/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 ZINC000238788813 KC Annotated Mild COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@H]1C[C@H](O)[C@@H](O)[C@H](C)O1)[C@H](OC)[C@](C)(O)C3=O ZINC000238788910 KC Annotated Clean C[C@H](O)Cc1cc2c(c(O)c1O)[C@@]1(C)CCC[C@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]1CC2=O ZINC000238789065 KC Annotated Clean COc1ccc(/C=C\C(=O)OC[C@@]2(O)CO[C@@H](OC[C@H]3O[C@@H](Oc4cc(=O)oc5cccc(C)c45)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)cc1OC ZINC000238789076 KC Annotated Anodyne COc1ccc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](OC[C@H]3O[C@@H](Oc4cc(=O)oc5cccc(C)c45)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)cc1OC ZINC000238789077 KC Annotated Anodyne COc1cc(C[C@H](CO)[C@@H](CO)c2ccc(O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O ZINC000238789208 KC Annotated Anodyne O=C(O)C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](O)[C@H](O)CO ZINC000238789340 KC Annotated Mild O=C(O)C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](O)[C@H](O)CO ZINC000238789341 KC Annotated Mild O=C(O)C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](O)[C@H](O)CO ZINC000238789342 KC 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@H](OC(C)=O)[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 ZINC000253476417 KC 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]8OC[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 ZINC000253532183 KC Annotated Anodyne CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@H]1/C=C(/CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@@H]1[C@@H](/C=C(/C)C2=O)C1(C)C ZINC000253623320 KC Annotated Mild CC(=O)O[C@]12C[C@@H](C)[C@H](O)[C@H]1/C=C(/CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@@H]1[C@H](/C=C(/C)C2=O)C1(C)C ZINC000253623321 KC Annotated Mild CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@H]1/C=C(/CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@@H]1[C@H](/C=C(/C)C2=O)C1(C)C ZINC000253623322 KC Annotated Mild CC(=O)O[C@]12C[C@@H](C)[C@H](O)[C@H]1/C=C(/CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@@H]1[C@@H](/C=C(/C)C2=O)C1(C)C ZINC000253623323 KC Annotated Mild CC(C)CC(=O)C[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C ZINC000253632462 KC Annotated Anodyne C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[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](NCCCN)[C@H]3O)C=CC=CC=CC=CC=CC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2 ZINC000253632489 KC Annotated Bother 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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@]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](OC)[C@H]1O ZINC000253634381 KC 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(C)(C)[C@@H]4[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@]23C)O1 ZINC000253634476 KC 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]2[C@H](O[C@@H]3COC[C@@H](C#N)N32)[C@H](C)O1 ZINC000253634654 KC 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]2[C@H](O[C@@H]3COC[C@H](C#N)N32)[C@H](C)O1 ZINC000253634656 KC 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]2[C@H](O[C@@H]3COC[C@H](C#N)N32)[C@@H](C)O1 ZINC000253634658 KC 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]2[C@H](O[C@@H]3COC[C@@H](C#N)N32)[C@@H](C)O1 ZINC000253634660 KC 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@H](O)[C@@]5(C)[C@@H]5C[C@@H]54)[C@]31OC2=O ZINC000253634866 KC Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC[C@H](NC(C)=O)C(N)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253635145 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC[C@H](NC(C)=O)C(N)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253635148 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC[C@H](NC(C)=O)C(N)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000253635154 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC[C@H](NC(C)=O)C(N)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253635159 KC Annotated Clean CO[C@@H]1[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(ccc(N(C)C)c3O)C4=O)C(=O)[C@@](C)(O)[C@H]2OC)O[C@H](C)[C@@H](O)[C@H]1O ZINC000253635945 KC Annotated Clean CO[C@@H]1[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(ccc(N(C)C)c3O)C4=O)C(=O)[C@@](C)(O)[C@H]2OC)O[C@H](C)[C@H](O)[C@H]1O ZINC000253635952 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC[C@H](NC(C)=O)C(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253636181 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC[C@H](NC(C)=O)C(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253636183 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC[C@H](NC(C)=O)C(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000253636185 KC Annotated 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Annotated Clean CCCNC(=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)c1ccccc1C3=O ZINC000253650458 KC Annotated Clean 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](CO)[C@@H]2CC[C@@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]23C)C1 ZINC000253655871 KC 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](CO)[C@@H]2CC[C@@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1 ZINC000253655875 KC 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](CO)[C@@H]2CC[C@@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000253655879 KC 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](CO)[C@@H]2CC[C@@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]23C)C1 ZINC000253655882 KC Annotated Mild 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ZINC000253688552 KC Annotated Anodyne COc1ccc(SC[C@@H](C(=O)O)n2c(=O)n3n(c2=O)[C@@H](C(=O)NC[C@@H]2CC[C@@H](N)CC2)C=CC3)cc1 ZINC000253688557 KC Annotated Anodyne COc1ccc(SC[C@H](C(=O)O)n2c(=O)n3n(c2=O)[C@@H](C(=O)NC[C@@H]2CC[C@@H](N)CC2)C=CC3)cc1 ZINC000253688561 KC Annotated Anodyne CO[C@]1([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](O)[C@H]1O ZINC000253689636 KC Annotated Anodyne CO[C@]1([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](O)[C@@H]1O ZINC000253689641 KC Annotated Anodyne CO[C@]1([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](O)[C@H]1O ZINC000253689645 KC Annotated Anodyne CO[C@]1([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](O)[C@@H]1O ZINC000253689651 KC Annotated Anodyne COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@H](O)[C@@H](C)O1 ZINC000253689725 KC Annotated Mild COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@H](O)[C@H](C)O1 ZINC000253689733 KC Annotated Mild COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000253689740 KC Annotated Mild COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@H](C)O1 ZINC000253689745 KC Annotated Mild 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)CN)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000253690283 KC 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](CC(C)C)NC(=O)CN)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000253690288 KC 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)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000253690434 KC Annotated Bother 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)CN)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000253691328 KC 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)F)[C@H](O)[C@@H](C)O1 ZINC000253691400 KC 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)CN)[C@H](O)[C@H](C)O1 ZINC000253691487 KC 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)CN)[C@@H](O)[C@H](C)O1 ZINC000253691492 KC 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)CN)[C@H](O)[C@@H](C)O1 ZINC000253691496 KC Annotated Clean COC[C@H](C#N)N[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000253691635 KC Annotated Mild COC[C@H](C#N)N[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O ZINC000253691642 KC Annotated Mild CCO[Si](CCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@H]3CN21)(OCC)OCC ZINC000253691643 KC Annotated Reactive COC[C@H](C#N)N[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000253691647 KC Annotated Mild CCO[Si](CCCOC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@@H]3N[C@@H]3CN21)(OCC)OCC ZINC000253691649 KC Annotated Reactive COC[C@H](C#N)N[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O ZINC000253691651 KC 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](N2CCOC[C@@H]2C#N)[C@H](O)[C@@H](C)O1 ZINC000253693124 KC Annotated Mild O=C1OC[C@@H]2O[C@@H](O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000253693169 KC Annotated Clean O=C1OC[C@@H]2O[C@@H](O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000253693178 KC Annotated Clean O=C1OC[C@@H]2O[C@@H](O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]3[C@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000253693188 KC Annotated Clean O=C1OC[C@@H]2O[C@@H](O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000253693196 KC 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000253693283 KC Annotated Mild 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](N2CCOC[C@@H]2C#N)[C@H](O)[C@@H](C)O1 ZINC000253693297 KC Annotated Mild 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](N2CCOC[C@@H]2C#N)[C@H](O)[C@H](C)O1 ZINC000253693309 KC Annotated Mild COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@H](O)[C@@H](C)O1 ZINC000253693424 KC Annotated Mild COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@H](O)[C@H](C)O1 ZINC000253693433 KC Annotated Mild COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000253693444 KC Annotated Mild COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@H](C)O1 ZINC000253693452 KC 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(=O)O)[C@H](O)[C@H](C)O1 ZINC000253695331 KC 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](NCC(=O)O)[C@@H](O)[C@H](C)O1 ZINC000253695346 KC 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](NCC(=O)O)[C@H](O)[C@@H](C)O1 ZINC000253695355 KC Annotated Clean O=C(O)CC[C@@H](NC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccccc2CSc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O ZINC000253697372 KC 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(CC#N)CC(=O)O)[C@H](O)[C@H](C)O1 ZINC000253699428 KC 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(CC#N)CC(=O)O)[C@@H](O)[C@H](C)O1 ZINC000253700130 KC 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(CC#N)CC(=O)O)[C@H](O)[C@@H](C)O1 ZINC000253700135 KC Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253701649 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253701658 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253701664 KC 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](NCC#N)[C@H](O)[C@@H](C)O1 ZINC000253706680 KC 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](NCC#N)[C@H](O)[C@H](C)O1 ZINC000253706686 KC 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](NCC#N)[C@@H](O)[C@H](C)O1 ZINC000253706693 KC 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)OCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000253706707 KC Annotated Bother O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)[C@@H]1O[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O ZINC000253710306 KC Annotated Anodyne O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)[C@@H]1O[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O ZINC000253710317 KC Annotated Anodyne O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)[C@@H]1O[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O ZINC000253710322 KC Annotated Anodyne O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)[C@@H]1O[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O ZINC000253710329 KC 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(C)=O)[C@@H](O)[C@H](C)O1 ZINC000253710460 KC 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(C)=O)[C@H](O)[C@@H](C)O1 ZINC000253710465 KC Annotated Clean COC1=C2C(=C[C@H](OC)[C@@H]1OC)CC[C@H](NO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c1cc(=O)c(SC)ccc12 ZINC000253713727 KC Annotated Anodyne COC1=C2C(=C[C@H](OC)[C@@H]1OC)CC[C@H](NO[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)c1cc(=O)c(SC)ccc12 ZINC000253713732 KC Annotated Anodyne COC1=C2C(=C[C@H](OC)[C@@H]1OC)CC[C@H](NO[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)c1cc(=O)c(SC)ccc12 ZINC000253713735 KC Annotated Anodyne COC1=C2C(=C[C@H](OC)[C@@H]1OC)CC[C@H](NO[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O)c1cc(=O)c(SC)ccc12 ZINC000253713737 KC 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](N)C(C)C)[C@H](O)[C@H](C)O1 ZINC000253714107 KC 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](N)C(C)C)[C@H](O)[C@@H](C)O1 ZINC000253714117 KC 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](N)C(C)C)[C@@H](O)[C@H](C)O1 ZINC000253714127 KC 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](Nc2c(OC)c(=O)c2=O)[C@H](O)[C@@H](C)O1 ZINC000253737813 KC 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](Nc2c(OC)c(=O)c2=O)[C@H](O)[C@H](C)O1 ZINC000253737832 KC Annotated Clean COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H](O)C(=O)N1[C@@H](C(=O)NC[C@H]1N=Cc2cncnc21)c1ccccc1 ZINC000253740586 KC Annotated Anodyne COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H](O)C(=O)N1[C@H](C(=O)NC[C@@H]1N=Cc2cncnc21)c1ccccc1 ZINC000253740593 KC Annotated Anodyne COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H](O)C(=O)N1[C@@H](C(=O)NC[C@@H]1N=Cc2cncnc21)c1ccccc1 ZINC000253740601 KC 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](O)[C@H]1O ZINC000253756300 KC 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](O)[C@H]1O ZINC000253756307 KC Annotated Clean CO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)CO[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)OC[C@@H](O)[C@@H]1O ZINC000253761779 KC Annotated Anodyne C[C@H](C(=O)NCCc1ccccc1)N(C(=O)C[C@@H]1O[C@H](COc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O)[C@H](CCC(=O)O)C(=O)O ZINC000253770402 KC Annotated Anodyne C[C@H](C(=O)NCCc1ccccc1)N(C(=O)C[C@@H]1O[C@H](COc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O)[C@@H](CCC(=O)O)C(=O)O ZINC000253770408 KC Annotated Anodyne 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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)[C@@H]5C(=O)OC)[C@@](C)(O2)[C@H]1O ZINC000253794899 KC 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)[C@@H]5C(=O)OC)[C@@](C)(O2)[C@@H]1O ZINC000253794908 KC 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)[C@H]5C(=O)OC)[C@@](C)(O2)[C@H]1O ZINC000253794917 KC Annotated Clean COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000253806618 KC Annotated Clean COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@H](O)[C@H](C)O1 ZINC000253806619 KC Annotated Clean COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@H](O)[C@@H](C)O1 ZINC000253806621 KC Annotated Clean COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@H](C)O1 ZINC000253806623 KC Annotated Clean O=C1[C@@H]2[C@@H](C(=O)N1CN1CCSCC1)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(CN3CCSCC3)C(=O)[C@@H]21 ZINC000253809451 KC Annotated Anodyne O=C1[C@@H]2[C@@H](C(=O)N1CN1CCSCC1)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(CN3CCSCC3)C(=O)[C@H]21 ZINC000253809455 KC Annotated Anodyne CNC(=O)[C@@H]1[C@@H](O)C[C@@]2(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](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)C[C@@H]1O2 ZINC000253837270 KC 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](NCCCC(=O)O)[C@@H](O)[C@@H](C)O1 ZINC000253837582 KC 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](NCCCC(=O)O)[C@H](O)[C@@H](C)O1 ZINC000253837587 KC 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](NCCCC(=O)O)[C@H](O)[C@H](C)O1 ZINC000253837592 KC Annotated Clean CCN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@@]2(C)[C@@H](O3)[C@H](NC(=O)[C@H](N)CCCN=C(N)N)CC[C@@]12O ZINC000253837792 KC Annotated Mild CCN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@@]2(C)[C@@H](O3)[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)CC[C@@]12O ZINC000253838820 KC 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)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000253839093 KC Annotated Anodyne CC(=O)N[C@H]1[C@H](OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000253839097 KC Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000253848790 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000253848798 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000253848803 KC 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)Cc2ccc(N)cc2)[C@H](O)[C@H](C)O1 ZINC000253851809 KC 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)Cc2ccc(N)cc2)[C@H](O)[C@@H](C)O1 ZINC000253851818 KC 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)Cc2ccc(N)cc2)[C@@H](O)[C@H](C)O1 ZINC000253851823 KC Annotated Clean COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2cc4cc([C@H](O)[C@H](O)[C@H](O)[C@@H](C)O)nc(O)c4c(O)c21)C3=O ZINC000253852943 KC Annotated Mild 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COCCN[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 ZINC000253861690 KC Annotated Clean 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(C)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 ZINC000253863661 KC 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(C)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 ZINC000253863666 KC 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(C)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 ZINC000253863671 KC 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(C)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 ZINC000253863677 KC Annotated Anodyne 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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@]5(C)O[C@@H]5C(=O)OC[C@]2(C[C@@H]1O)[C@@]4(C)[C@@]31CO1 ZINC000254019801 KC 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@@H]24 ZINC000254019991 KC 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@@H]24 ZINC000254020004 KC 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@H]24 ZINC000254020012 KC 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@H]24 ZINC000254020020 KC Annotated Mild COc1cccc2c1C(=N)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 ZINC000254025837 KC Annotated Clean COc1cccc2c1C(=N)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 ZINC000254025843 KC Annotated Clean COc1cccc2c1C(=N)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 ZINC000254025848 KC Annotated Clean C[C@H](O)[C@@H]1C=CC=CC(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)[C@H](O)C[C@]4(COC(=O)[C@H](O)[C@H](C)CCO1)[C@@]2(C)[C@]31CO1 ZINC000254044330 KC Annotated Anodyne C[C@H](O)[C@@H]1C=CC=CC(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)[C@H](O)C[C@]4(COC(=O)[C@H](O)[C@@H](C)CCO1)[C@@]2(C)[C@@]31CO1 ZINC000254044335 KC Annotated Anodyne C[C@H](O)[C@@H]1C=CC=CC(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)[C@H](O)C[C@]4(COC(=O)[C@H](O)[C@@H](C)CCO1)[C@@]2(C)[C@]31CO1 ZINC000254044341 KC Annotated Anodyne C[C@H](O)[C@@H]1C=CC=CC(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)[C@H](O)C[C@]4(COC(=O)[C@H](O)[C@H](C)CCO1)[C@@]2(C)[C@@]31CO1 ZINC000254044345 KC Annotated Anodyne CC(=O)OC[C@@H]1O[C@H](ON=C2C[C@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254045356 KC Annotated Mild CC(=O)OC[C@@H]1O[C@H](ON=C2C[C@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@@H]2C(=O)N(Cc4ccccc4)C(=O)[C@H]23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254045360 KC Annotated Mild CC(=O)OC[C@@H]1O[C@H](ON=C2C[C@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254045363 KC Annotated Mild CC(=O)OC[C@@H]1O[C@H](ON=C2C[C@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@H]32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254045365 KC Annotated Mild CC(C)(O)[C@@H]1CC[C@@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]23C)O1 ZINC000254047068 KC 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(C)(C)[C@@H]4[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@]23C)O1 ZINC000254047071 KC 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(C)(C)[C@H]4[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@]23C)O1 ZINC000254047074 KC 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(C)(C)[C@@H]4[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@]23C)O1 ZINC000254047076 KC 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@@H]1OC[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@]3(C)CC[C@H](C(C)(C)O)O3)CC[C@]21C ZINC000254047959 KC 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@@H]1OC[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@]3(C)CC[C@H](C(C)(C)O)O3)CC[C@]21C ZINC000254047965 KC 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@@H]1OC[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@]3(C)CC[C@H](C(C)(C)O)O3)CC[C@]21C ZINC000254047971 KC 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@@H]1OC[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@]3(C)CC[C@H](C(C)(C)O)O3)CC[C@]21C ZINC000254047977 KC Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[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]5C[C@@H](OC)C[C@]45O)[C@@H]4[C@@H](C(=O)OC)OC[C@@]14[C@@H]32 ZINC000254048516 KC 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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000254048526 KC 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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000254048528 KC 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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C ZINC000254048532 KC 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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C ZINC000254048537 KC 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](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 ZINC000254058073 KC 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]2OC(C)=O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](OC(C)=O)[C@@]4(O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000254073846 KC 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](OC(C)=O)[C@@]4(O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000254075187 KC 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)CCC(=O)O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000254075985 KC Annotated Anodyne COCC(=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 ZINC000254076721 KC Annotated Clean 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N[C@H](Cc1ccccc1)C(=O)OCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(COC(=O)[C@H](N)Cc3ccccc3)C(=O)[C@@H]21 ZINC000254079345 KC Annotated Anodyne N[C@H](Cc1ccccc1)C(=O)OCN1C(=O)[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(COC(=O)[C@H](N)Cc5ccccc5)C(=O)[C@H]43)[C@H]2C1=O ZINC000254079348 KC 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](OC)[C@@H](C)O1 ZINC000254079363 KC 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](OC)[C@@H](C)O1 ZINC000254079369 KC 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](OC)[C@H](C)O1 ZINC000254079371 KC 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](OC)[C@H](C)O1 ZINC000254079374 KC Annotated Clean COc1ccc(CN(O)[C@@H]2[C@H](CO)O[C@@H](n3cc(I)c(O)nc3=O)[C@@H]2O)cc1 ZINC000254080495 KC Annotated Anodyne 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Annotated Mild C=C(C(=O)O[C@H]1[C@H](CO)O[C@H](OC[C@@H]2CC[C@@H]3C[C@@]4(OC(=O)C3=C)C(C)=CC(=O)[C@@H]24)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@@H](CO)[C@@H]2C(=O)C=C(C)[C@@]2(O)C1 ZINC000254112471 KC Annotated Mild C=C(C(=O)O[C@H]1[C@H](CO)O[C@H](OC[C@@H]2CC[C@@H]3C[C@@]4(OC(=O)C3=C)C(C)=CC(=O)[C@@H]24)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@H](CO)[C@@H]2C(=O)C=C(C)[C@@]2(O)C1 ZINC000254112472 KC Annotated Mild CSc1nc2c(c(O)c(C)c(=O)n2[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C ZINC000254114732 KC Annotated Anodyne CSc1nc2c(c(O)c(C)c(=O)n2[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1C ZINC000254114737 KC Annotated Anodyne CSc1nc2c(c(O)c(C)c(=O)n2[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C ZINC000254114741 KC Annotated Anodyne C=C(C)C(=O)CC[C@@H](C)[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000254114966 KC Annotated Mild C=C(C)C(=O)CC[C@@H](C)[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000254114975 KC Annotated Mild C=C(C)C(=O)CC[C@@H](C)[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000254114982 KC Annotated Mild C=C(C)C(=O)CC[C@@H](C)[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000254114992 KC 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]1C(=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 ZINC000254119779 KC 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](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@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@H]3CC[C@]12C ZINC000254119785 KC 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](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@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000254119789 KC 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](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@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000254119795 KC 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[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O 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CC(=O)O[C@@H]1[C@H](O)CO[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H]4C2(C)C)[C@@H]1O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O ZINC000254140823 KC Annotated Anodyne CC(=O)O[C@@H]1[C@H](O)CO[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H]4C2(C)C)[C@@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O ZINC000254140829 KC Annotated Anodyne CC(=O)O[C@@H]1[C@H](O)CO[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H]4C2(C)C)[C@@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O ZINC000254140832 KC Annotated Anodyne CC(=O)O[C@@H]1[C@H](O)CO[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H]4C2(C)C)[C@@H]1O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000254140836 KC Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/C=N/N(C(C)=O)S(=O)(=O)c1ccc(/C=C2\NC(=O)N(C)C2=O)cc1)OC(C)=O ZINC000254142683 KC Annotated Reactive CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](/C=N/N(C(C)=O)S(=O)(=O)c1ccc(/C=C2\NC(=O)N(C)C2=O)cc1)OC(C)=O ZINC000254142689 KC Annotated Reactive CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N/N(C(C)=O)S(=O)(=O)c1ccc(/C=C2\NC(=O)N(C)C2=O)cc1)OC(C)=O ZINC000254142694 KC Annotated Reactive Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(=O)NCNc3ccc(C(N)=O)cn3)=C(O)[C@@H](N(C)C)[C@@H]1C2 ZINC000254142699 KC Annotated Mild Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(=O)NCNc3ccc(C(N)=O)cn3)=C(O)[C@@H](N(C)C)[C@H]1C2 ZINC000254142704 KC Annotated Mild CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C\C=N\c2c(N[C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)nc(SC)n(C)c2=O)c(=O)n1C ZINC000254143339 KC Annotated Mild CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C\C=N\c2c(N[C@@H]3OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)nc(SC)n(C)c2=O)c(=O)n1C ZINC000254143342 KC Annotated Mild CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C\C=N\c2c(N[C@@H]3OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)n(C)c2=O)c(=O)n1C ZINC000254143345 KC Annotated Mild CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C\C=N\c2c(N[C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)nc(SC)n(C)c2=O)c(=O)n1C ZINC000254143347 KC Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCOCC1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000254144355 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCOCC1)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000254144358 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCOCC1)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000254144361 KC Annotated Clean C=C(C)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(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@]42C)OC(=O)C[C@@H](O)[C@@]13C ZINC000254153278 KC Annotated Mild CCCC(=O)c1c(NO[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(OC)n(C)c1=O ZINC000254193977 KC Annotated Anodyne CCCC(=O)c1c(NO[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(OC)n(C)c1=O ZINC000254193978 KC 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]4C[C@@H]2O[C@]23CC=CC(=O)[C@@]13C ZINC000254193989 KC Annotated Mild in-man endogenous 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]4C[C@@H]2O[C@]24CC=CC(=O)[C@]14C)C(=O)O[C@]35C ZINC000254193990 KC Annotated Mild in-man endogenous 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]4C[C@@H]2O[C@]23CC=CC(=O)[C@]13C ZINC000254193991 KC Annotated Mild in-man endogenous 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]4C[C@@H]2O[C@]24CC=CC(=O)[C@@]14C)C(=O)O[C@]35C ZINC000254193992 KC Annotated Mild in-man endogenous CCOC(=O)C(=O)/C=C(\C)Nc1c(O)nc(SC)nc1N[C@@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254201690 KC Annotated Mild CCOC(=O)C(=O)/C=C(\C)Nc1c(O)nc(SC)nc1N[C@@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254201693 KC Annotated Mild CCOC(=O)C(=O)/C=C(\C)Nc1c(O)nc(SC)nc1N[C@@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254201695 KC Annotated Mild CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1N1C(=O)/C(=N\NC(N)=S)c2cc(Br)ccc21 ZINC000254239050 KC 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)NCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000254239060 KC Annotated Clean COCCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(S(N)(=O)=O)ccc21 ZINC000254316544 KC Annotated Anodyne COC(=O)Cn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(S(N)(=O)=O)ccc21 ZINC000254493793 KC Annotated Anodyne CC(C)(O)[C@@H](O)CC[C@](C)(O)[C@H]1[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@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255191357 KC Annotated Anodyne CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@@H](CO[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000255191440 KC Annotated Anodyne CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000255191442 KC Annotated Anodyne C=C1CC[C@]23CC[C@@]4(C)[C@@]5(C)CC[C@@H]6C(C)(C)[C@H](O[C@@H]7O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@H]8O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)[C@H]7O[C@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]7O)CC[C@]6(C)[C@H]5[C@H]5O[C@H]5[C@@]4(OC2=O)[C@@H]3C1 ZINC000255191620 KC Annotated Mild C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1OC(=O)[C@H](Cc1ccc(O)cc1)OC(=O)[C@H](O)C(C)C ZINC000255191791 KC Annotated Mild 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@]4(O)CO)O[C@@H](C)[C@H](O)[C@H]2OC(C)=O)[C@H]1O ZINC000255191927 KC 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]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@@H]2O)[C@@H]3C1 ZINC000255191957 KC Annotated Anodyne CC(=O)O[C@@H]1[C@H]2O[C@@H]2[C@@]2(CO)O[C@@]3([C@H](C)C(=O)O[C@@H]3[C@@H]2Cl)[C@H](OC(C)=O)[C@@H]2[C@@]3(CC[C@@H](OC(C)=O)[C@@]12C)CO3 ZINC000255192597 KC 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@@]45CC=C6[C@@H]7CC[C@H]8C(C)(C)[C@H](O)CC[C@]8(C)[C@H]7CC[C@H]6[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 ZINC000255193012 KC 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@H](O)[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1O ZINC000255193301 KC 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@H](O)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)C[C@@H]1O ZINC000255193306 KC 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@@H](O)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O ZINC000255193309 KC Annotated Anodyne 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Annotated Anodyne CC(C)(O)[C@H](O)CC[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@@]12C ZINC000255201994 KC Annotated Anodyne C[C@H](CC(=O)[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@@H]4C(=CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)CC3=CC[C@]12C ZINC000255202032 KC Annotated Anodyne CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34[C@H]1[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@]4(O)[C@@H]1[C@H]2OC(=O)c1ccccc1 ZINC000255202057 KC Annotated Anodyne C[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)[C@H](O)[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@H](O)[C@H]1O ZINC000255202067 KC Annotated Anodyne C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](OC(=O)[C@H](O)Cc3ccc(O)cc3)CC/C(=C\O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21 ZINC000255202079 KC Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H](OC(=O)/C(=C\C)CO)[C@H]4O[C@@]34C)[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12 ZINC000255202142 KC Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H](OC(=O)/C(=C/C)CO)[C@H]4O[C@@]34C)[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12 ZINC000255202143 KC Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H](OC(=O)/C(=C\C)CO)[C@H]4O[C@@]34C)[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12 ZINC000255202144 KC Annotated Mild C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H](OC(=O)/C(=C/C)CO)[C@H]4O[C@@]34C)[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12 ZINC000255202145 KC Annotated Mild CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@]56OCC[C@@]7(O[C@H]7C(=O)OC[C@@]2(CC1)[C@]4(C)[C@@]31CO1)[C@H]5OC(=O)[C@H]6O ZINC000255202157 KC Annotated Anodyne CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@]56OCC[C@@]7(O[C@@H]7C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5OC(=O)[C@@H]6O ZINC000255202158 KC Annotated Anodyne CC(=O)OC[C@H]1[C@@H]2C3=C(C(=O)[C@@H]2O[C@@]12OC[C@H](C)[C@H](O)[C@@H]2O)[C@H]1CC=C2C[C@@H](O)C[C@@H](O[C@@H]4OC[C@H](OC(C)=O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)[C@]2(C)[C@@H]1CC3 ZINC000255202253 KC Annotated Mild C[C@@]12C[C@@H](c3ccoc3)OC(=O)C1=CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O2 ZINC000255202494 KC Annotated Anodyne C[C@@]12C[C@H](c3ccoc3)OC(=O)C1=CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O2 ZINC000255202496 KC 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]1C(=O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255202651 KC Annotated Anodyne O=C(OC[C@]12[C@H]3O[C@@H]4C[C@](O)(O3)[C@H]1C[C@@]42O[C@@H]1O[C@H](COc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 ZINC000255202746 KC Annotated Anodyne C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](CC(=O)O)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000255202789 KC Annotated Mild CC(C)(O)[C@@H]1CC[C@@](C)([C@@H]2[C@@H](O)C[C@]3(C)[C@@H]4CC[C@@H]5C(C)(C)[C@@H](O[C@H]6O[C@H](CO[C@H]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@]23CO)O1 ZINC000255203062 KC 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]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@]23CO)O1 ZINC000255203063 KC Annotated Anodyne COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](OC[C@H]3O[C@@H](O[C@@H]4CC[C@]5(C)[C@H](CC[C@@]67C[C@@H](CC[C@H]65)[C@@](O)(CO)C7)[C@]4(C)C=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)ccc1O ZINC000255203131 KC Annotated Mild 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@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255203391 KC 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(C)=O)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000255203525 KC Annotated Mild C=C1C(=O)[C@@H]2C[C@@]3(C)[C@H](C4=C[C@@H](O)OC4=O)OC(=O)C[C@]13O[C@H]1[C@@H](OC(=O)[C@H](C)CC)[C@@H](O)C(C)(C)[C@H]([C@H](O)C(=O)OC)[C@@]21C ZINC000255204240 KC Annotated Mild CC(C)CC[C@@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000255204561 KC Annotated Anodyne CC(C)CC[C@H](O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC(=O)[C@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C ZINC000255204562 KC Annotated Anodyne C=C1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]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]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]21C ZINC000255204693 KC Annotated Mild C[C@H]1[C@@H](O)[C@H](C)C=CC=CC=CC=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](O)[C@H](C(=O)O)[C@H](O)CC(=O)C[C@@H](O)[C@H](O)CCC(=O)C[C@H](O)C[C@H](O)CC(=O)O[C@@H]1C ZINC000255204751 KC Annotated Bother C[C@H]1[C@@H](O)[C@H](C)/C=C/C=C/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](O)[C@H](C(=O)O)[C@H](O)CC(=O)C[C@@H](O)[C@H](O)CCC(=O)C[C@H](O)C[C@H](O)CC(=O)O[C@@H]1C ZINC000255204752 KC Annotated Bother C[C@H]1/C=C\C=C\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](O)[C@H](C(=O)O)[C@H](O)CC(=O)C[C@@H](O)[C@@H](O)CCC(=O)C[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@@H](C)[C@@H]1O ZINC000255204753 KC Annotated Bother CC(C)[C@H](/C=C/[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@]12C)OS(=O)(=O)O ZINC000255204795 KC Annotated Anodyne CC1(C)[C@H]2CC[C@](C)(O)[C@@H](CC/C(=C/CO)CO)[C@]2(C)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255204807 KC Annotated Anodyne CC1(C)[C@H]2CC[C@](C)(O)[C@@H](CC/C(=C\CO)CO)[C@]2(C)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255204808 KC 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[C@H]5C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 ZINC000255205038 KC Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC/C(=C\CC/C(C)=C/CC/C(C)=C/CCC3=CC(=O)OC3)CCC=C(C)C)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255205249 KC Annotated Anodyne C[C@@]12C3=CCC[C@@H]1[C@@](C)(C[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccoc1)[C@@H](C(=O)O)C[C@@H]2OC3=O ZINC000255205276 KC Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@@](C)([C@@H](OC(=O)CC(=O)OCCC(C)C)/C=C\C(CO)=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 ZINC000255205307 KC 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](CCO[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O ZINC000255205382 KC Annotated Anodyne CC(C)[C@H](/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]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO[C@@H]1O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]1O ZINC000255205383 KC 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CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](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 ZINC000255205530 KC Annotated Anodyne COC[C@]12C=N[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(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000255205570 KC 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](O)[C@H]2O)[C@H](O[C@@H]2C[C@H](O)CC3=CC[C@H]4[C@@H]5C[C@@H]6OC(CC[C@H](C)CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)=C(C)[C@@H]6[C@@]5(C)CC[C@@H]4[C@]32C)O[C@@H]1C ZINC000255205571 KC Annotated Anodyne C[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](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)O[C@H]1C)C[C@@H](O)[C@@H]2C(=O)O ZINC000255205726 KC Annotated Anodyne CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2[C@@H](OC)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4[C@@H](OC)C[C@H](O[C@H]5[C@@H](OC)CC(=O)O[C@@H]5C)O[C@@H]4C)C[C@H]3OC)O[C@@H]2C)[C@@H]1O ZINC000255205785 KC Annotated Anodyne C[C@H](CCC(=O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255206083 KC Annotated Anodyne CC(=O)OC[C@]12[C@H](OC(C)=O)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 ZINC000255206382 KC Annotated Anodyne CC(C)CC(=O)C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]21C ZINC000255206615 KC 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]5O[C@@H]6CC(=O)[C@](C)([C@@H]4CC[C@]23C)[C@@]5(O)[C@H]6O)C1 ZINC000255206743 KC Annotated Anodyne C[C@@H]1O[C@@H](OC(=O)[C@@H]2[C@H](CCCCCCCCCCCCC[C@@H](C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC(=O)[C@@H]2C)[C@H](O)[C@H](O)[C@H]1O ZINC000255206928 KC Annotated Anodyne C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)CO[C@@H]2O[C@H]2CC[C@]3(C)C4=C[C@H](O)[C@@]56C(=O)O[C@@H]([C@H]7CCC(C)(C)O7)[C@]5(O)CC[C@H]6[C@@H]4CC[C@H]3C2(C)C)[C@@H](O)[C@H](O)[C@H]1O ZINC000255207491 KC Annotated Anodyne CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O[C@H](C)[C@H]3O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@H]3O1)O[C@H](C)[C@@H](O)[C@@H]2OC(=O)[C@H](C)[C@H](C)O ZINC000255207497 KC Annotated Anodyne C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000255207503 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ZINC000255222283 KC 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](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 ZINC000255222284 KC Annotated Anodyne 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 ZINC000255222290 KC Annotated Anodyne 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 ZINC000255222291 KC Annotated Anodyne C/C(=C\CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255222294 KC Annotated Anodyne C[C@@H]1CN2C[C@H]3CCC4=C5[C@]6(CC[C@@]57C(=O)[C@@H]1C[C@@H]2[C@@]37C)C[C@H]4[C@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H]3OC(=O)[C@@]16[C@H]23 ZINC000255222337 KC Annotated Anodyne CC1(C)OC[C@@]2([C@H](O)CC(=O)O)[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 ZINC000255222426 KC Annotated Anodyne C=C[C@]1(C)C=C2C(=O)C[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](C)[C@H](O)[C@@H](O)[C@H]4O)CC[C@]3(C)[C@H]2CC1 ZINC000255222474 KC Annotated Mild C=C[C@]1(C)C=C2C(=O)C[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](C)[C@H](O)[C@@H](O)[C@H]4O)CC[C@]3(C)[C@H]2CC1 ZINC000255222475 KC 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]4C[C@@H](O)[C@@H]4[C@@H]([C@]6(C)C[C@H](O)[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 ZINC000255222493 KC 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]5C[C@@H](O)[C@H]6[C@@H]([C@]7(C)C[C@H](O)[C@@H](C(C)(C)O)O7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(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 ZINC000255222494 KC 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)C[C@H](O)[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 ZINC000255222495 KC Annotated Anodyne CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O[C@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000255222496 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5[C@@H](O)CC5=C7[C@](C)(O)[C@]8(C)CC[C@@]7(CC[C@]56C)C(=O)O8)C4(C)C)[C@@H]3O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255222561 KC Annotated Anodyne COc1cc(C(=O)O[C@H]2C[C@H](O)[C@]3(CO)[C@@H]4[C@@H](CC[C@@H]3C2)[C@@H]2C[C@@H]3O[C@@H](C=C(C)C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](C)[C@@H]3[C@@]2(C)C[C@H]4O)cc(OC)c1OC ZINC000255222576 KC Annotated Anodyne CO[C@@]12C[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[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]1[C@H](C)[C@H](CC(=O)[C@@](C)(O)CO)O2 ZINC000255222605 KC Annotated Anodyne CO[C@]12C[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[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]1[C@H](C)[C@H](CC(=O)[C@@](C)(O)CO)O2 ZINC000255222606 KC 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(=O)[C@@]4(OC)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000255222715 KC Annotated Anodyne C=C(C)C(=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(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 ZINC000255222762 KC Annotated Mild 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=CC4=C6C[C@@](C)(CO)CC[C@]6(CO)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255222779 KC Annotated Anodyne CCCC(=O)N1CCCNC(=O)C[C@@H](c2ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)cc2)NCC[C@@H](OC(C)=O)C1 ZINC000255222804 KC 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]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)O1 ZINC000255222882 KC 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]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)O1 ZINC000255222883 KC Annotated Anodyne CCC(=O)O[C@H]1CC(=O)O[C@@H](C)[C@@H](O)/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 ZINC000255222912 KC Annotated Mild C[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(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@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2O)CO1 ZINC000255222928 KC Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@]4(O)[C@@H]3CC[C@@]35C(=O)O[C@@]6(C)O[C@]34CC[C@@H]56)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255223380 KC 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]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@@H]5C3(C)C)OC[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000255223471 KC 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]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]5C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255223475 KC 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]4OC[C@H](O)[C@@H](O)[C@@H]4O)[C@H]5C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255223476 KC 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]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]5C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255223479 KC Annotated Anodyne CC(C)C1=CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]4O[C@H](C(=O)O)[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 ZINC000255223997 KC Annotated Anodyne C=C(C)C(=O)CC[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255224003 KC Annotated Mild C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@H]3C(=CC[C@]12C)[C@@]1(CO)CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000255224004 KC Annotated Anodyne C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@H]5[C@@H](O)C[C@@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]13)O[C@@H]2C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255224038 KC Annotated Anodyne C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)[C@@H]5[C@@H](O)C[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@@H]13)O[C@@H]2C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255224039 KC Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)[C@@H](c5ccoc5C)CC[C@@H]43)C2)O[C@H](C)[C@H]1O[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 ZINC000255224080 KC Annotated Anodyne C=C(C)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO[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@@H](O)[C@H](O)[C@H]5O)CC[C@]42C)OC(=O)CC[C@@]13C ZINC000255224082 KC Annotated Mild 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Annotated Mild CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)C=C[C@H](O)[C@](C)(O)[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 ZINC000255246769 KC Annotated Anodyne CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)[C@H]3CC[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 ZINC000255247123 KC 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](O)[C@@H]3O[C@@H]3[C@]2(C)[C@H](OC(C)=O)[C@@H]2O[C@H]12 ZINC000255247165 KC 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](O)[C@@H]3O[C@@H]3[C@]2(C)[C@@H](OC(C)=O)[C@H]2O[C@H]12 ZINC000255247168 KC Annotated Reactive CC(C)=CC[C@@H](O)[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255247209 KC Annotated Anodyne 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CO[C@H]1[C@@H](O)CC(=O)O[C@@H](C)C/C=C/C=C/[C@H](O[C@H]2C[C@](C)(O)[C@H](O)CO2)[C@H](C)C[C@H](CC=O)[C@H]1O[C@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@H]1O ZINC000255263423 KC Annotated Mild C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5C=CC5=C7[C@](C)(O)[C@]8(C)CC[C@@]7(CC[C@]56C)C(=O)O8)C4(C)C)[C@@H]3O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000255263432 KC 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)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000255263451 KC 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)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000255263452 KC Annotated Anodyne 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CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]23C)O1 ZINC000255269821 KC Annotated Anodyne COc1cc([C@@H]2Oc3c(O)cc(/C=C/C(=O)OCC4=CC[C@@H]5C(C(=O)O)=CO[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]45)cc3[C@H]2CO)cc(OC)c1O ZINC000255269822 KC Annotated Anodyne C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255269888 KC 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](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 ZINC000255270206 KC Annotated Anodyne C/C(=C/C=O)CC/C=C(\C)C(=O)CO[C@@H]1C[C@@H](C)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C=O)[C@@H]12 ZINC000255270211 KC Annotated Reactive 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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@](O)(CO)[C@@H]2O)O[C@@H]1C ZINC000255281889 KC Annotated Anodyne C[C@H]([C@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)O1)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000255281911 KC Annotated Anodyne C=C(C)[C@@H](C(=O)O[C@H]1C(=O)O[C@@H]2CC3=C(C)C(=O)C(O)=C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C(=O)OC)OC[C@@]23[C@@H]14)[C@H](C)O ZINC000255281917 KC 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(C[C@H](O)C(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O ZINC000255282345 KC Annotated Anodyne C=C(C)[C@@H]1CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@@H](C[C@H]4OC(=O)C[C@@H](O)[C@]5(C)[C@@H](C(=C)C)CC[C@]3(C)[C@@H]45)[C@@H]12 ZINC000255282584 KC Annotated Mild CO[C@H]1[C@@H](O)CC(=O)O[C@@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O ZINC000255282608 KC Annotated Mild C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@H]23)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)/C=C\c1ccc(O)cc1 ZINC000255282635 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@H]23)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 ZINC000255282636 KC Annotated Anodyne C[C@H]1O[C@H](O[C@@H]2[C@H]3C=CO[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@H]3[C@]3(CO)O[C@H]23)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)/C=C\c1ccc(O)cc1 ZINC000255282637 KC Annotated Anodyne CC(=O)O[C@@H]1[C@H](O)[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@H](C)[C@H](O)C[C@@H](OC(C)=O)[C@@]12C ZINC000255282669 KC Annotated Anodyne CO[C@@H]1C[C@H](O[C@H]2C=C(C)C[C@]3(O)[C@@H](OC(C)=O)[C@@H](O)C4=C(C(=O)c5ccc([C@H]6C[C@@H](O[C@H]7C[C@](C)(O)[C@H](O[C@H]8CC[C@H](NC(N)=O)[C@@H](C)O8)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)c(O)c5C4=O)[C@]23O)O[C@@H](C)[C@H]1O ZINC000255282711 KC Annotated Mild CC(=O)OC[C@]1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000255282886 KC Annotated Anodyne C/C=C(\C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[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)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C ZINC000255282889 KC Annotated Anodyne CO[C@@H]1C=C2[C@@H]3CC(C)(C)C(=O)C[C@]3(C(=O)O[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@H](O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]12 ZINC000255282895 KC Annotated Anodyne CO[C@@H]1C=C2[C@H]3CC(C)(C)C(=O)C[C@]3(C(=O)O[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@H](O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]2(C)[C@@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@H]12 ZINC000255282896 KC Annotated Anodyne 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@]21O ZINC000255282922 KC 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(=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 ZINC000255282923 KC 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(=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 ZINC000255282924 KC Annotated Mild CC(C)=C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45O[C@@H](O)[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 ZINC000255282983 KC 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@@H](C(C)=O)C[C@H](O)[C@]76O)C5)O[C@H]4C)C[C@H]3O)O[C@@H]2C)O[C@@H](C)[C@@H]1O ZINC000255283458 KC 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)C[C@@H](O)[C@]76O)C5)O[C@@H]4C)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255283461 KC Annotated Anodyne CO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2OC/C=C(\CC[C@@H](C)[C@H]2C[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)OC[C@@H](O)[C@@H]1O ZINC000255283499 KC 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)(O)CO)O4)[C@@]3(C)CC(=O)[C@]12C ZINC000255284045 KC 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)(O)CO)O4)[C@@]3(C)CC(=O)[C@]12C ZINC000255284046 KC Annotated Anodyne CO[C@H]1[C@H](O[C@H]2[C@H](O[C@@H](/C=C/[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)OC[C@@H](O)[C@@H]2O)OC[C@@H](O)[C@@H]1O ZINC000255284071 KC Annotated Anodyne COC(=O)C1=CC[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)OC(=O)/C=C\c2ccc(O)cc2)C(=O)O1 ZINC000255284081 KC Annotated Anodyne COC(=O)C1=CC[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1 ZINC000255284082 KC 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)CCC[C@](C)(CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H]3CC[C@]21C ZINC000255284100 KC Annotated Anodyne CC[C@H](C)CCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)CCC[C@H](C)CC ZINC000255284383 KC Annotated Anodyne C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O ZINC000255284436 KC Annotated Mild CC(/C=C\CC(C)(C)O)=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 ZINC000255284464 KC Annotated Anodyne CC1(C)O[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O[C@@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)C[C@H](O)[C@H]1O ZINC000255284502 KC Annotated Anodyne CC1(C)O[C@@](C)([C@@H]2CC[C@]3(C)[C@H]2[C@@H](O)C[C@H]2[C@]4(C)CC[C@@H](O[C@@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)C[C@H](O)[C@H]1O ZINC000255284503 KC Annotated Anodyne CC(C)[C@@H](CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)O)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 ZINC000255284522 KC Annotated Anodyne CO[C@@H]1C[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@H]4[C@]35C)[C@H]2O)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255284579 KC Annotated Anodyne CO[C@@H]1C[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@H]4[C@]35C)[C@H]2O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000255284580 KC Annotated Anodyne C/C(=C/CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(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)CO ZINC000255284623 KC Annotated Anodyne COC[C@H](OC)[C@@](COC)(CO[C@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O[C@H]1O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]1OC)OC ZINC000255284627 KC Annotated Anodyne COC[C@H](OC)[C@@](COC)(CO[C@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O[C@@H]1O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]1OC)OC ZINC000255284628 KC Annotated Anodyne CC(=O)O[C@H]1C[C@](C)([C@H]2[C@@H](OC(=O)CO)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)O[C@@H]1C(C)(C)O ZINC000255284660 KC Annotated Anodyne 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Annotated Anodyne COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](COC(=O)/C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H](C)O[C@H](OC)C[C@H]12 ZINC000255286796 KC Annotated Anodyne C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(COC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@]4(C)OC[C@@]3(C)[C@@H]([C@@H](CO)C4=O)[C@@H](OC(C)=O)[C@H]12 ZINC000255286930 KC Annotated Mild 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@@]3(C)O ZINC000255286933 KC 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@]3(C)O ZINC000255286934 KC 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(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000255286967 KC 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(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000255286968 KC 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(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000255286969 KC 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(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000255286970 KC Annotated Anodyne C=C1C[C@@H]2C[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](O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5OC(=O)C[C@@H](C)CC)C[C@@]34C)(C2)[C@H]1O ZINC000255286986 KC Annotated Mild 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)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000255287005 KC 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)C[C@H](O)[C@@H](O)C(C)(C)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 ZINC000255287028 KC Annotated Anodyne CCCC(=O)NC[C@H](C)CCC(=O)[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[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]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000255287059 KC 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]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 ZINC000255287064 KC Annotated Anodyne CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255287100 KC Annotated Anodyne CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@@H](CO[C@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C ZINC000255287101 KC Annotated Anodyne C=C1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1CC(=O)[C@@]3(C)O[C@@]3([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000255287126 KC Annotated Mild COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)O[C@@]2(COC(C)=O)O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000255287189 KC Annotated Anodyne C[C@@H]1CC(=O)[C@H](O)[C@]2(O)[C@H]1[C@@]1(C)C[C@H](O)[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 ZINC000255287212 KC Annotated Anodyne C[C@@H]1CC(=O)[C@H](O)[C@]2(O)[C@H]1[C@@]1(C)C[C@H](O)[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 ZINC000255287213 KC Annotated Anodyne C[C@@H](CCC[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)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000255287229 KC 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@@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 ZINC000255287234 KC Annotated Reactive 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@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 ZINC000255287235 KC Annotated Reactive CC(=O)N[C@H]1[C@H](O)[C@@H](O[C@H]2/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](C)OC(=O)/C=C/C[C@@H](O)C[C@@H](O)C[C@@]3(O)C[C@@H](O)[C@H](C(=O)O)[C@@H](C2)O3)O[C@@H](C)[C@@H]1O ZINC000255287237 KC Annotated Anodyne C[C@]1(CO)[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)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]34CC[C@@H]([C@@H]3CC[C@]21C)[C@](C)(CO)OC4=O ZINC000255287259 KC 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]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[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O ZINC000255287270 KC Annotated Anodyne CO[C@H]1[C@H](O)[C@@H](C)O[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@H]5[C@H](O)[C@@H](O)[C@]5(C)[C@H]([C@@H](C)O)CC[C@]65O)C4)C[C@H]3O)C[C@H]2OC)[C@@H]1O ZINC000255287271 KC Annotated Anodyne CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@H](O)C[C@H](O[C@@H]4CC[C@@]5(C)C(=CC[C@@]6(O)[C@H]5[C@@H](O)[C@H](O)[C@@]5(C)[C@@H]([C@H](C)O)CC[C@@]65O)C4)O[C@@H]3C)C[C@H]2OC)[C@H]1O ZINC000255287272 KC 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@@](C)(O)CC[C@H](O)C(C)(C)O)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 ZINC000255287288 KC Annotated Anodyne CC(=O)OCC1=C[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](OC(C)=O)[C@@H]3O[C@@H]3[C@]2(C)[C@@H](O)C=C1 ZINC000255287334 KC Annotated Anodyne CCO[C@@H]1[C@H](OC)[C@H](O[C@@H]2[C@H](OC)[C@H](OC[C@@H](COC)OCC)O[C@@H](COC)[C@H]2OC)O[C@@H](COC)[C@H]1OC ZINC000255287378 KC Annotated Anodyne CO[C@H]1[C@@H](O)[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]4[C@H](O)[C@@H](OC(C)=O)[C@]4(C)[C@@H](C(C)=O)CC[C@@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O ZINC000255287403 KC 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](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@]1(C)O ZINC000255287463 KC 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](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O ZINC000255287464 KC 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](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O ZINC000255287465 KC 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](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O ZINC000255287466 KC 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(=C[C@H](O)[C@H]5C(=O)O[C@@H]6CO[C@]7(C)OC=C(CC[C@@H]54)[C@H]67)C3)[C@H](O)[C@H]2OC)O[C@@H](C)[C@H]1O[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 ZINC000255287483 KC Annotated Anodyne CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CCC5=CO[C@@]6(C)OC[C@@H](OC(=O)[C@@H]4C[C@@H](O)[C@@]3(O)[C@H]2O)[C@@H]56)O[C@H](C)[C@H]1O ZINC000255287508 KC Annotated Anodyne C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C\c4ccc(O)c(O)c4)[C@H]3O)C[C@@H]12 ZINC000255287546 KC Annotated Mild C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H]3O)C[C@@H]12 ZINC000255287547 KC Annotated Mild CO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)CO[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)OC[C@@H](O)[C@@H]1O ZINC000255287552 KC 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COC(=O)C[C@@H]1C(=O)CC[C@H](C)C(=O)O[C@H]2[C@H]3[C@H](OC(C)=O)[C@@]45O[C@@]3(C)COC(=O)c3cnccc3[C@H](C)[C@](C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(COC1=O)[C@H]2OC(C)=O)[C@]5(C)O ZINC000257428711 KC Annotated Anodyne COC(=O)C[C@@H]1C(=O)CC[C@H](C)C(=O)O[C@H]2[C@H]3[C@H](OC(C)=O)[C@@]45O[C@@]3(C)COC(=O)c3cnccc3[C@H](C)[C@](C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(COC1=O)[C@@H]2OC(C)=O)[C@]5(C)O ZINC000257428712 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@@H](O[C@@H]3[C@@H](Oc4ccc([C@@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H]2O)ccc1O ZINC000257428781 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](O[C@@H]3[C@@H](Oc4ccc([C@@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H]2O)ccc1O ZINC000257428782 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@@H](O[C@@H]3[C@@H](Oc4ccc([C@@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H]2O)ccc1O ZINC000257428783 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](O[C@@H]3[C@@H](Oc4ccc([C@@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H]2O)ccc1O ZINC000257428784 KC Annotated Anodyne COc1cc2c(O[C@@H]3OC[C@](O)(CO)[C@@H]3O[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000257432255 KC Annotated Anodyne COc1cc2c(O[C@@H]3OC[C@](O)(CO)[C@@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000257432256 KC Annotated Anodyne COc1cc2c(O[C@@H]3OC[C@](O)(CO)[C@@H]3O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000257432257 KC Annotated Anodyne COc1cc2c(O[C@@H]3OC[C@](O)(CO)[C@@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000257432258 KC 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(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 ZINC000257436445 KC 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(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 ZINC000257436446 KC 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(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 ZINC000257436447 KC 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(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 ZINC000257436448 KC Annotated Anodyne C=C[C@](C)(CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000257438147 KC Annotated Mild C=C[C@](C)(CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000257438148 KC Annotated Mild C=C[C@](C)(CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257438149 KC Annotated Mild C=C[C@](C)(CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000257438150 KC Annotated Mild COC1=C[C@@H](C)[C@@H]2C[C@@H]3O[C@H](OC)C[C@@H]4C(C)=C(OC)[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]([C@]2(C)C1=O)[C@]34C ZINC000257439946 KC Annotated Mild COC1=C[C@@H](C)[C@@H]2C[C@@H]3O[C@@H](OC)C[C@@H]4C(C)=C(OC)[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]([C@]2(C)C1=O)[C@]34C ZINC000257439947 KC Annotated Mild COC1=C[C@H](C)[C@@H]2C[C@@H]3O[C@H](OC)C[C@@H]4C(C)=C(OC)[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]([C@]2(C)C1=O)[C@]34C ZINC000257439948 KC Annotated Mild COC1=C[C@H](C)[C@@H]2C[C@@H]3O[C@@H](OC)C[C@@H]4C(C)=C(OC)[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]([C@]2(C)C1=O)[C@]34C ZINC000257439949 KC 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]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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257443598 KC 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]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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257443599 KC 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]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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257443600 KC 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]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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C ZINC000257443601 KC Annotated Anodyne O=C1OC[C@@H]2O[C@H](O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000257450514 KC Annotated Clean O=C1OC[C@@H]2O[C@H](O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]3[C@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000257450515 KC Annotated Clean O=C1OC[C@@H]2O[C@H](O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000257450516 KC Annotated Clean O=C1OC[C@@H]2O[C@H](O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000257450517 KC Annotated Clean COc1cc(CCCO[C@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12 ZINC000257455051 KC Annotated Anodyne COc1cc(CCCO[C@H]2O[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12 ZINC000257455052 KC Annotated Anodyne COc1cc(CCCO[C@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12 ZINC000257455053 KC Annotated Anodyne COc1cc(CCCO[C@H]2O[C@@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12 ZINC000257455054 KC Annotated Anodyne C[C@H]([C@H](O)[C@H](O)C(=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 ZINC000257457431 KC Annotated Anodyne C[C@H]([C@H](O)[C@H](O)C(=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 ZINC000257457432 KC Annotated Anodyne C[C@H]([C@H](O)[C@H](O)C(=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 ZINC000257457433 KC Annotated Anodyne C[C@H]([C@H](O)[C@H](O)C(=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 ZINC000257457434 KC Annotated Anodyne OC[C@@H]1O[C@H](O[C@@H]2[C@H]3c4c(O)cc(O)cc4O[C@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@H](c2ccc(O)c(O)c2)[C@H](O)C4)[C@@H](O)[C@H](O)[C@H]1O ZINC000257458620 KC Annotated Clean OC[C@@H]1O[C@H](O[C@@H]2[C@H]3c4c(O)cc(O)cc4O[C@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@@H](c2ccc(O)c(O)c2)[C@@H](O)C4)[C@@H](O)[C@H](O)[C@H]1O ZINC000257458621 KC Annotated Clean OC[C@@H]1O[C@H](O[C@@H]2[C@H]3c4c(O)cc(O)cc4O[C@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@@H](c2ccc(O)c(O)c2)[C@H](O)C4)[C@@H](O)[C@H](O)[C@H]1O ZINC000257458622 KC Annotated Clean OC[C@@H]1O[C@H](O[C@@H]2[C@H]3c4c(O)cc(O)cc4O[C@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C4)[C@@H](O)[C@H](O)[C@H]1O ZINC000257458623 KC Annotated Clean C=C[C@@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)O[C@H]1O[C@@H](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 ZINC000257460590 KC Annotated Mild C=C[C@@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)O[C@H]1O[C@@H](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 ZINC000257460591 KC Annotated Mild C=C[C@@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)O[C@H]1O[C@@H](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 ZINC000257460592 KC Annotated Mild C=C[C@@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)O[C@H]1O[C@@H](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 ZINC000257460593 KC Annotated Mild CC(C)=C[C@H]1C[C@@](C)(O)[C@H]2[C@@H]3CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]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@@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 ZINC000257460689 KC 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@@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 ZINC000257460690 KC Annotated Anodyne 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C/C(C[C@@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3[C@H](O)C[C@@]12C)=C(\C)C(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257513077 KC Annotated Anodyne C/C(C[C@@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3[C@H](O)C[C@@]12C)=C(\C)C(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257513078 KC 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]3C[C@H](O)[C@@H]3[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@@]34C)C2(C)C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O ZINC000257517639 KC 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]3C[C@H](O)[C@@H]3[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@@]34C)C2(C)C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O ZINC000257517640 KC 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]3C[C@H](O)[C@@H]3[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@@]34C)C2(C)C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O ZINC000257517641 KC 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]3C[C@H](O)[C@@H]3[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@@]34C)C2(C)C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O ZINC000257517642 KC Annotated Anodyne CC(C)[C@H](O)/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 ZINC000257519030 KC Annotated Anodyne CC(C)[C@H](O)/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 ZINC000257519031 KC Annotated 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C[C@H]([C@H](O)[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 ZINC000257591829 KC Annotated Anodyne in-man endogenous C[C@H]([C@H](O)[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 ZINC000257591830 KC Annotated Anodyne in-man endogenous C[C@H]([C@H](O)[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 ZINC000257591831 KC Annotated Anodyne in-man endogenous CC(C)=CC[C@H]1O[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@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3[C@]1(C)O ZINC000257591840 KC Annotated Anodyne CC(C)=CC[C@H]1O[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@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3[C@]1(C)O ZINC000257591841 KC Annotated Anodyne CC(C)=CC[C@H]1O[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@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3[C@]1(C)O ZINC000257591842 KC Annotated Anodyne CC(C)=CC[C@H]1O[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@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3[C@]1(C)O ZINC000257591843 KC Annotated Anodyne CC1(C)O[C@](C)([C@H]2CC[C@@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)C[C@]23C)CC[C@@H]1O ZINC000257591986 KC Annotated Anodyne CC1(C)O[C@](C)([C@H]2CC[C@@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)C[C@]23C)CC[C@@H]1O ZINC000257591987 KC Annotated Anodyne CC1(C)O[C@](C)([C@H]2CC[C@@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)C[C@]23C)CC[C@@H]1O ZINC000257591988 KC Annotated Anodyne CC1(C)O[C@](C)([C@H]2CC[C@@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)C[C@]23C)CC[C@@H]1O ZINC000257591989 KC Annotated Anodyne O=C1C(O)=C[C@]2([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@]1(O)C(=O)C=C([C@@H]3Oc4cc(O)cc(O)c4C[C@H]3O)[C@H]21 ZINC000257592392 KC Annotated Mild O=C1C(O)=C[C@]2([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@]1(O)C(=O)C=C([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)[C@@H]21 ZINC000257592393 KC Annotated Mild O=C1C(O)=C[C@]2([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@]1(O)C(=O)C=C([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)[C@H]21 ZINC000257592394 KC Annotated Mild O=C1C(O)=C[C@]2([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@]1(O)C(=O)C=C([C@@H]3Oc4cc(O)cc(O)c4C[C@H]3O)[C@@H]21 ZINC000257592395 KC Annotated Mild CC(C)=C[C@H]1C[C@@](C)(O)[C@H]2[C@@H]3CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@H](O)[C@@H](O[C@H]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@@]34CO[C@]2(C4)O1 ZINC000257606086 KC Annotated Anodyne CC(C)=C[C@H]1C[C@](C)(O)[C@H]2[C@@H]3CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@H](O)[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](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@@]34CO[C@]2(C4)O1 ZINC000257606092 KC Annotated Anodyne CC(C)=C[C@@H]1C[C@@](C)(O)[C@H]2[C@@H]3CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@H](O)[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](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@@]34CO[C@]2(C4)O1 ZINC000257606098 KC Annotated Anodyne CC(C)=C[C@@H]1C[C@](C)(O)[C@H]2[C@@H]3CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[C@H](O)[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](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@@]34CO[C@]2(C4)O1 ZINC000257606104 KC Annotated Anodyne CC(=O)c1cccc(N[C@@H]2[C@H](N)[C@](NC(=O)N(C)C)([C@H](C)O)[C@](C)(O)[C@@]2(O)COC(=O)c2c(C)cccc2O)c1 ZINC000257614884 KC 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@H](O)[C@](OC(C)=O)([C@H]5[C@H]6OC(=O)c5ccccc5)[C@@H]([C@H](OC)[C@@H]23)[C@@H]14 ZINC000257619964 KC 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@H](O)[C@@](OC(C)=O)([C@@H]([C@@H](OC)[C@@H]23)[C@@H]14)[C@H]5[C@H]6OC(=O)c1ccccc1 ZINC000257619965 KC 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)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H](O)[C@H]6OC)[C@@H]([C@H](OC)[C@@H]23)[C@@H]14 ZINC000257619966 KC 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)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H](O)[C@H]6OC)[C@@H]([C@@H](OC)[C@@H]23)[C@@H]14 ZINC000257619967 KC 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)[C@H](O)C=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 ZINC000257622463 KC 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)[C@H](O)C=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 ZINC000257622464 KC 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)[C@H](O)C=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 ZINC000257622465 KC 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)[C@H](O)C=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 ZINC000257622466 KC Annotated Mild C=C[C@@](C)(CC/C=C(\CO)CC/C=C(\C)C[C@H](O)/C=C(\C)C(=O)O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257627044 KC Annotated Mild C=C[C@@](C)(CC/C=C(\CO)CC/C=C(\C)C[C@@H](O)/C=C(\C)C(=O)O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257627046 KC Annotated Mild C=C[C@](C)(CC/C=C(\CO)CC/C=C(\C)C[C@@H](O)/C=C(\C)C(=O)O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257627048 KC Annotated Mild C=C[C@](C)(CC/C=C(\CO)CC/C=C(\C)C[C@H](O)/C=C(\C)C(=O)O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257627050 KC Annotated Mild C=C[C@](C)(CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H](O)[C@@H]1O ZINC000257643096 KC Annotated Mild C=C[C@](C)(CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000257643097 KC Annotated Mild C=C[C@](C)(CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257643098 KC Annotated Mild C=C[C@](C)(CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000257643099 KC Annotated Mild C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1CC/C(C)=C\CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000257700440 KC Annotated Mild C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1CC/C(C)=C\CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257700443 KC Annotated Mild C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1CC/C(C)=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000257700444 KC Annotated Mild C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1CC/C(C)=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000257700446 KC Annotated Mild COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](S/C(CC/C=C/[S@](C)=O)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O ZINC000257806920 KC Annotated Mild COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](S/C(CC/C=C/[S@](C)=O)=N/OS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1O ZINC000257806923 KC Annotated Mild COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](S/C(CC/C=C/[S@](C)=O)=N/OS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000257806926 KC Annotated Mild COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](S/C(CC/C=C/[S@](C)=O)=N/OS(=O)(=O)O)[C@H](O)[C@H](O)[C@@H]2O)cc(OC)c1O ZINC000257806929 KC Annotated Mild Cn1nnnc1[S@@](=O)C[C@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C ZINC000026015315 KC Annotated Anodyne Cn1nnnc1[S@](=O)C[C@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C ZINC000026015322 KC Annotated Anodyne C[C@H](NC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C ZINC000026022477 KC Annotated Bother Cc1ccc(S(=O)(=O)O[C@H]2C(=O)N3[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S(=O)(=O)[C@H]23)cc1 ZINC000026147208 KC 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(=O)O)[C@@H](O)[C@@H](C)O1 ZINC000026169933 KC 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](NCC(=O)O)[C@@H](O)[C@@H](C)O1 ZINC000026169938 KC 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](NCC(=O)O)[C@@H](O)[C@@H](C)O1 ZINC000026169944 KC 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(CC#N)CC(=O)O)[C@@H](O)[C@@H](C)O1 ZINC000026171671 KC 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(CC#N)CC(=O)O)[C@@H](O)[C@@H](C)O1 ZINC000026171676 KC 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(CC#N)CC(=O)O)[C@@H](O)[C@@H](C)O1 ZINC000026171681 KC 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(CC#N)CC(=O)O)[C@@H](O)[C@@H](C)O1 ZINC000026171683 KC 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)=O)[C@@H](O)[C@@H](C)O1 ZINC000026171688 KC 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](NCC(N)=O)[C@@H](O)[C@@H](C)O1 ZINC000026171691 KC 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](NCC(N)=O)[C@@H](O)[C@@H](C)O1 ZINC000026171696 KC 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](NCC(N)=O)[C@@H](O)[C@@H](C)O1 ZINC000026171700 KC Annotated Clean Cc1noc(C)c1S(=O)(=O)N[C@@H](CCC(=O)N1CCC2(CC1)C(=O)N(c1ccc(C(=N)N)cc1)C(=O)N2C)C(=O)O ZINC000026173141 KC 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](NCC#N)[C@@H](O)[C@@H](C)O1 ZINC000026173282 KC 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](NCC#N)[C@@H](O)[C@@H](C)O1 ZINC000026173287 KC 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](NCC#N)[C@@H](O)[C@@H](C)O1 ZINC000026173291 KC 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](NCC#N)[C@@H](O)[C@@H](C)O1 ZINC000026173295 KC 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)CO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000026174791 KC 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)CO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000026174795 KC 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)CO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000026174799 KC 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)CO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000026174805 KC Annotated Mild COC[C@H](C#N)N[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000026175229 KC Annotated Mild COC[C@@H](C#N)N[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000026175235 KC Annotated Mild COC[C@H](C#N)N[C@H]1C[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000026175241 KC Annotated Mild COC[C@@H](C#N)N[C@H]1C[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000026175245 KC 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)CO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000026175745 KC 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)CO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000026175752 KC Annotated Mild in-vitro 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)CO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000026175760 KC Annotated Mild CCN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@@]2(C)[C@@H](O3)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)CC[C@@]12O ZINC000026181268 KC Annotated Mild CCN(CC1CC1)[C@H]1Cc2ccc(O)c3c2[C@@]2(C)[C@@H](O3)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)CC[C@@]12O ZINC000026181272 KC 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](N2CCOCC2)[C@@H](O)[C@H](C)O1 ZINC000026257685 KC 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](N2CCOCC2)[C@@H](O)[C@H](C)O1 ZINC000026257692 KC 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](N2CCOCC2)[C@H](O)[C@H](C)O1 ZINC000026257699 KC 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](N2CCOCC2)[C@H](O)[C@H](C)O1 ZINC000026257706 KC Annotated Clean CCC(CC)NC(=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 ZINC000026277399 KC Annotated Anodyne CCC(CC)NC(=O)N[C@@H]1CCCN([C@@H](CC(=O)N2CCCC2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C1=O ZINC000026281968 KC Annotated Anodyne CCC(CC)NC(=O)N[C@H]1CCCN([C@@H](CC(=O)N2CCCC2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C1=O ZINC000026281974 KC Annotated Anodyne CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](C=O)C(=O)O)C3)N(C)C(C)=O ZINC000026286597 KC Annotated Mild CCCCCC[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 ZINC000026384293 KC Annotated Anodyne O=C(CNCCCN(CCO)CCO)Nc1ccc2c3c(cccc13)C(=O)N(CCCn1ccnc1[N+](=O)[O-])C2=O ZINC000026384688 KC Annotated Bother CCCCCC[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 ZINC000026389058 KC Annotated Anodyne C=CCC1(CC=C)C(=O)N2CC(C)=C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCCc3ccc(C(N)=O)cc3)N2C1=O ZINC000026390486 KC Annotated Mild C=CCC1(CC=C)C(=O)N2CC(C)=C[C@H](C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCCc3ccc(C(N)=O)cc3)N2C1=O ZINC000026390491 KC Annotated Mild C=CCC1(CC=C)C(=O)N2CC(C)=C[C@@H](C(=O)N[C@H](CCCCN)C(=O)C(=O)NCCc3ccc(C(N)=O)cc3)N2C1=O ZINC000026390495 KC Annotated Mild C=CCC1(CC=C)C(=O)N2CC(C)=C[C@H](C(=O)N[C@H](CCCCN)C(=O)C(=O)NCCc3ccc(C(N)=O)cc3)N2C1=O ZINC000026390500 KC Annotated Mild CCCCCC[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 ZINC000026391980 KC Annotated Anodyne CCCCCC[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 ZINC000026392144 KC 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)NCCN ZINC000026394383 KC Annotated Anodyne CNC(=O)OC[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)c1ccccc1C3=O ZINC000026400274 KC Annotated Clean CNC(=O)OC[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)c1ccccc1C3=O ZINC000026400277 KC Annotated Clean CNC(=O)OC[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)c1ccccc1C3=O ZINC000026400281 KC Annotated Clean CNC(=O)OC[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)c1ccccc1C3=O ZINC000026400285 KC Annotated Clean C[C@H](C(=O)NCCc1ccccc1)N(C(=O)C[C@@H]1O[C@@H](COc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](CCC(=O)O)C(=O)O ZINC000026400524 KC Annotated Anodyne C[C@@H](C(=O)NCCc1ccccc1)N(C(=O)C[C@@H]1O[C@@H](COc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](CCC(=O)O)C(=O)O ZINC000026400529 KC Annotated Anodyne C[C@H](C(=O)NCCc1ccccc1)N(C(=O)C[C@@H]1O[C@@H](COc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](CCC(=O)O)C(=O)O ZINC000026400533 KC Annotated Anodyne C[C@@H](C(=O)NCCc1ccccc1)N(C(=O)C[C@@H]1O[C@@H](COc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](CCC(=O)O)C(=O)O ZINC000026400538 KC Annotated Anodyne CCCNC(=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)c1ccccc1C3=O ZINC000026401603 KC Annotated Clean CCCNC(=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)c1ccccc1C3=O ZINC000026401606 KC Annotated Clean CCCNC(=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)c1ccccc1C3=O ZINC000026401609 KC Annotated Clean CCCNC(=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)c1ccccc1C3=O ZINC000026401611 KC Annotated Clean O=C(O[C@H]1[C@H](O)C[C@](OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)O)C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000026494808 KC 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=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2 ZINC000261074000 KC Annotated Bother CC(=O)O[C@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O ZINC000261081775 KC 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](O)[C@H]1O ZINC000261152748 KC 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](O)[C@H]1O ZINC000261152749 KC Annotated Clean CC[C@H](C)[C@H](N)C(=O)[C@](C)(CC(=O)[C@H](N)CCCCN)[C@@](C(=O)[C@@H]1CCCN1)(C(=O)[C@H](N)Cc1ccc(O)cc1)[C@](N)(C(=O)O)C(=O)[C@H](N)[C@@H](C)CC ZINC000261191414 KC Annotated Anodyne in-vitro CC[C@H](C)[C@H](N)C(=O)[C@](C)(CC(=O)[C@H](N)CCCCN)[C@@](C(=O)[C@@H]1CCCN1)(C(=O)[C@H](N)Cc1ccc(O)cc1)[C@](N)(C(=O)O)C(=O)[C@H](N)[C@H](C)CC ZINC000261191415 KC Annotated Anodyne in-vitro CC[C@H](C)[C@H](N)C(=O)[C@](C)(CC(=O)[C@H](N)CCCCN)[C@@](C(=O)[C@@H]1CCCN1)(C(=O)[C@H](N)Cc1ccc(O)cc1)[C@](N)(C(=O)O)C(=O)[C@@H](N)[C@@H](C)CC ZINC000261191416 KC Annotated Anodyne in-vitro CC[C@H](C)[C@H](N)C(=O)[C@](C)(CC(=O)[C@H](N)CCCCN)[C@@](C(=O)[C@@H]1CCCN1)(C(=O)[C@H](N)Cc1ccc(O)cc1)[C@](N)(C(=O)O)C(=O)[C@@H](N)[C@H](C)CC ZINC000261191417 KC Annotated Anodyne in-vitro 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@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@]21C ZINC000261496542 KC 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@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@]21C ZINC000261496543 KC 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@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)O[C@]21C ZINC000261499669 KC Annotated Anodyne 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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](O)[C@H]1O ZINC000263614145 KC Annotated Mild 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@@](C)(O)[C@@H](C)c4ccncc4C(=O)OC[C@]4(C)O[C@@]3([C@H](OC(C)=O)[C@@H]24)[C@@]1(C)O ZINC000263614318 KC 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@@](C)(O)[C@H](C)c4ccncc4C(=O)OC[C@]4(C)O[C@@]3([C@H](OC(C)=O)[C@@H]24)[C@@]1(C)O ZINC000263614319 KC 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@]4(C)O ZINC000263614383 KC Annotated Anodyne Cc1cc2c3c(c1C)C(C)(C)CC=[N+]3c1c(O)nc(O)nc1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O ZINC000263614449 KC 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]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 ZINC000263614478 KC Annotated Anodyne C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 ZINC000263614548 KC 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]1[C@H](C)CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000263614743 KC Annotated Anodyne in-vitro O=c1nc(O)n([C@H]2C[C@H]3O[C@](c4ccccc4)(P(=O)(O)O)OC[C@H]3O2)cc1/C=C/P(=O)(O)O ZINC000263620255 KC Annotated Anodyne CN[C@H]1[C@@H](O[C@@H]2c3cc4c(cc3[C@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H]2OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)[C@@](O)([C@H]2COC(=O)O2)C=C4)O[C@H](C)[C@H](O)[C@@H]1O ZINC000263620540 KC 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(I)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 ZINC000263620709 KC Annotated Anodyne COC(=O)[C@@H]1C2=C[C@H]3C(=O)c4c5c(cc(O)c4C(=O)C3=C(O)[C@@H]2[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@](C)(OC)[C@H]2OC)C[C@]1(C)O)[C@@]1(C)O[C@@H](O5)[C@@H](O)[C@H](N(C)C)[C@H]1O ZINC000263620812 KC Annotated Mild COC(=O)[C@@H]1C2=C[C@@H]3C(=O)c4c5c(cc(O)c4C(=O)C3=C(O)[C@@H]2[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@](C)(OC)[C@H]2OC)C[C@]1(C)O)[C@@]1(C)O[C@@H](O5)[C@@H](O)[C@H](N(C)C)[C@H]1O ZINC000263620813 KC Annotated Mild COC(=O)[C@@H]1C2=C[C@@H]3C(=O)c4c5c(cc(O)c4C(=O)C3=C(O)[C@H]2[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@](C)(OC)[C@H]2OC)C[C@]1(C)O)[C@@]1(C)O[C@@H](O5)[C@@H](O)[C@H](N(C)C)[C@H]1O ZINC000263620814 KC Annotated Mild COC(=O)[C@@H]1C2=C[C@H]3C(=O)c4c5c(cc(O)c4C(=O)C3=C(O)[C@H]2[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@](C)(OC)[C@H]2OC)C[C@]1(C)O)[C@@]1(C)O[C@@H](O5)[C@@H](O)[C@H](N(C)C)[C@H]1O ZINC000263620815 KC Annotated Mild Nc1nc(O)c2nc(Br)n(CCN(/C=C/P(=O)(O)O)CCO/C=C/P(=O)(O)O)c2n1 ZINC000263620911 KC Annotated Anodyne O=C(O)C1=C(C[n+]2ccccc2)CS[C@H]([C@H](NC(=O)[C@@H](c2ccccc2)S(=O)(=O)O)C(=O)O)N1 ZINC000263621112 KC 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](O)[C@H]3[C@@]21O)[C@]4(C)CC[C@H]5OC(=O)[C@](C)(O)[C@H](C)O ZINC000263636727 KC 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](O)[C@H]3[C@]21O)[C@]4(C)CC[C@H]5OC(=O)[C@](C)(O)[C@H](C)O ZINC000263636728 KC 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](O)[C@@H]3[C@]21O)[C@]4(C)CC[C@H]5OC(=O)[C@](C)(O)[C@H](C)O ZINC000263636729 KC 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](O)[C@@H]3[C@@]21O)[C@]4(C)CC[C@H]5OC(=O)[C@](C)(O)[C@H](C)O ZINC000263636730 KC 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](O)[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 ZINC000263638175 KC 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](O)[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 ZINC000263638176 KC 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]5O ZINC000263638177 KC 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]5O ZINC000263638178 KC 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)OC(C)=O)[C@H]24 ZINC000263638232 KC 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)OC(C)=O)[C@@H]24 ZINC000263638233 KC Annotated Mild CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NC[C@@H](O)CN3)c2)CC1)C(=O)O ZINC000026577105 KC Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(C(=O)N(C)C)no4)CC3)c(F)c2)C(=O)O1 ZINC000026578797 KC Annotated Anodyne CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccn(C)c(=O)c1O ZINC000026579701 KC Annotated Anodyne CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(COC(N)=O)no4)CC3)c(F)c2)C(=O)O1 ZINC000026650402 KC Annotated Anodyne CO[C@H]1[C@H](O[C@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2OC)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C(=O)[C@]1(C)O ZINC000026655260 KC Annotated Clean CO[C@H]1[C@@H](O)[C@@H](O)[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 ZINC000026655264 KC Annotated Clean CO[C@H]1[C@H](O[C@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2OC)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C(=O)[C@]1(C)O ZINC000026655269 KC 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](O)[C@H]1O ZINC000026655274 KC Annotated Clean CO[C@H]1[C@H](O[C@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2OC)c2c(cc3c(c2O)C(=O)c2c(ccc(N(C)C)c2O)C3=O)C(=O)[C@@]1(C)O ZINC000026660780 KC Annotated Clean CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@@H]1c2c(cc3c(c2O)C(=O)c2c(ccc(N(C)C)c2O)C3=O)C(=O)[C@@](C)(O)[C@H]1OC ZINC000026660786 KC Annotated Clean CO[C@H]1[C@H](O[C@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2OC)c2c(cc3c(c2O)C(=O)c2c(ccc(N(C)C)c2O)C3=O)C(=O)[C@@]1(C)O ZINC000026660792 KC Annotated Clean CO[C@@H]1[C@@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(ccc(N(C)C)c3O)C4=O)C(=O)[C@@](C)(O)[C@H]2OC)O[C@H](C)[C@H](O)[C@H]1O ZINC000026660797 KC Annotated Clean CO[C@H]1[C@H](O[C@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2OC)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C(=O)[C@@]1(C)O ZINC000026665511 KC Annotated Clean CO[C@H]1[C@@H](O)[C@@H](O)[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 ZINC000026665518 KC Annotated Clean CO[C@H]1[C@H](O[C@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2OC)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C(=O)[C@@]1(C)O ZINC000026665522 KC 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](O)[C@H]1O ZINC000026665527 KC Annotated Clean CC(C)[C@H](N/C(O)=N/S(=O)(=O)c1ccc(F)cc1)C(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O ZINC000026730725 KC Annotated Mild Cc1ccccc1S(=O)(=O)/N=C(\O)N1CCC[C@@H](C(=O)NCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)C1 ZINC000026732432 KC Annotated Mild Cc1ccccc1S(=O)(=O)/N=C(\O)N1CCC[C@H](C(=O)NCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)C1 ZINC000026732437 KC Annotated Mild Cc1ccccc1S(=O)(=O)/N=C(\O)N1CCC[C@@H](C(=O)NCCC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)C1 ZINC000026732441 KC Annotated Mild Cc1ccccc1S(=O)(=O)/N=C(\O)N1CCC[C@H](C(=O)NCCC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)C1 ZINC000026732445 KC Annotated Mild O=C(CCNC(=O)[C@@H]1CCCN(/C(O)=N/S(=O)(=O)c2ccc(F)cc2)C1)N[C@H](Cc1cnc[nH]1)C(=O)O ZINC000026733001 KC Annotated Mild O=C(CCNC(=O)[C@@H]1CCCN(/C(O)=N/S(=O)(=O)c2ccc(F)cc2)C1)N[C@@H](Cc1cnc[nH]1)C(=O)O ZINC000026733005 KC Annotated Mild O=C(CCNC(=O)[C@H]1CCCN(/C(O)=N/S(=O)(=O)c2ccc(F)cc2)C1)N[C@H](Cc1cnc[nH]1)C(=O)O ZINC000026733009 KC Annotated Mild O=C(CCNC(=O)[C@H]1CCCN(/C(O)=N/S(=O)(=O)c2ccc(F)cc2)C1)N[C@@H](Cc1cnc[nH]1)C(=O)O ZINC000026733013 KC Annotated Mild Cc1ccccc1S(=O)(=O)/N=C(\O)N[C@H](C(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)c1ccccc1 ZINC000026733658 KC Annotated Mild Cc1ccccc1S(=O)(=O)/N=C(\O)N1CCC(C(=O)NCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)CC1 ZINC000026735219 KC Annotated Mild Cc1ccccc1S(=O)(=O)/N=C(\O)N1CCC(C(=O)NCCC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)CC1 ZINC000026735223 KC Annotated Mild O=C([C@H]1CSC(c2ncccc2O)=N1)N(O)CCOCCOCCN(O)C(=O)[C@H]1CSC(c2ncccc2O)=N1 ZINC000026735606 KC Annotated Anodyne O=C(CCNC(=O)[C@H]1CCCCN1/C(O)=N/S(=O)(=O)c1ccc(F)cc1)N[C@H](Cc1cnc[nH]1)C(=O)O ZINC000026736280 KC Annotated Mild O=C(CCNC(=O)[C@H]1CCCCN1/C(O)=N/S(=O)(=O)c1ccc(F)cc1)N[C@@H](Cc1cnc[nH]1)C(=O)O ZINC000026736286 KC Annotated Mild C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1I ZINC000026738212 KC Annotated Mild O=C(CCNC(=O)[C@@H](N/C(O)=N/S(=O)(=O)c1ccc(F)cc1)c1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O ZINC000026741310 KC Annotated Mild O=C(CCNC(=O)C1CCN(/C(O)=N/S(=O)(=O)c2ccc(F)cc2)CC1)N[C@H](Cc1cnc[nH]1)C(=O)O ZINC000026742785 KC Annotated Mild O=C(CCNC(=O)C1CCN(/C(O)=N/S(=O)(=O)c2ccc(F)cc2)CC1)N[C@@H](Cc1cnc[nH]1)C(=O)O ZINC000026742790 KC 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](NS(=O)(=O)O)[C@@H](O)[C@@H](C)O1 ZINC000026817176 KC 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](NS(=O)(=O)O)[C@@H](O)[C@@H](C)O1 ZINC000026817181 KC 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](NS(=O)(=O)O)[C@@H](O)[C@@H](C)O1 ZINC000026817187 KC 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](NS(=O)(=O)O)[C@@H](O)[C@@H](C)O1 ZINC000026817192 KC 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](NP(=O)(O)O)[C@@H](O)[C@@H](C)O1 ZINC000026817196 KC 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](NP(=O)(O)O)[C@@H](O)[C@@H](C)O1 ZINC000026817202 KC 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](NP(=O)(O)O)[C@@H](O)[C@@H](C)O1 ZINC000026817207 KC 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](NP(=O)(O)O)[C@@H](O)[C@@H](C)O1 ZINC000026817211 KC 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](OS(=O)(=O)O)[C@@H](C)O1 ZINC000026817979 KC 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](OS(=O)(=O)O)[C@@H](C)O1 ZINC000026817984 KC 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](OS(=O)(=O)O)[C@@H](C)O1 ZINC000026817988 KC 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](OS(=O)(=O)O)[C@@H](C)O1 ZINC000026817993 KC Annotated Clean O=C(O)CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O ZINC000026820659 KC Annotated Bother O=C(NCCN(CCNC(=O)c1cccc(O)c1O)CCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O ZINC000026826299 KC Annotated Clean COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)C(C)(C)S1 ZINC000026826517 KC Annotated Anodyne COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)C(C)(C)S1 ZINC000026826523 KC Annotated Anodyne COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)OC)SC2(C)C)C(C)(C)S1 ZINC000026828806 KC Annotated Reactive CCNC(=O)[C@@H](NC(=O)CC(C)C)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)CC(C)C)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000026838537 KC Annotated Anodyne CC1(C)S[C@H]([C@@H](CO)NC(=O)Cc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@@H](CO)NC(=O)Cc2ccccc2)SC1(C)C ZINC000026845773 KC Annotated Anodyne CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NC[C@@H](O)CO ZINC000026846681 KC Annotated Anodyne CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NC[C@H](O)CO ZINC000026846689 KC Annotated Anodyne COCCOCCOCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O ZINC000026936766 KC Annotated Anodyne CN(O)C(=O)CCCCCn1c(=O)n(CCCCCC(=O)N(C)O)c(=O)n(CCCCCC(=O)N(C)O)c1=O ZINC000026988114 KC Annotated Anodyne O=C(N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)c1cccc2cc(O)ccc12 ZINC000026995523 KC Annotated Reactive O=C(N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)c1cccc2c1Cc1ccccc1-2 ZINC000027076239 KC Annotated Reactive CC(=O)N1CC[C@@H](c2ccc(O)cc2)[C@H]1C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](C)NC1=O ZINC000027081043 KC Annotated Reactive NC(N)=NCCC[C@H]1COc2ccc(NC(=O)c3ccc4cccnc4c3)cc2C(=O)NC[C@@H](N)C(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N1 ZINC000027084775 KC Annotated Mild NCCCC[C@H]1COc2ccc(NC(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)cc2C(=O)NC[C@@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000027084827 KC Annotated Anodyne Cc1nc2ccc(C(=O)Nc3ccc4c(c3)C(=O)NC[C@@H](N)C(=O)N[C@@H](Cc3ccc(N)cc3)C(=O)N[C@@H](CCCN=C(N)N)CO4)cc2nc1C ZINC000027092058 KC Annotated Mild CN1[C@@H](C(=O)N[C@H](C=O)CCCCNS(=O)(=O)c2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000027101132 KC Annotated Mild CN1[C@H](C(=O)N[C@H](C=O)CCCCNS(=O)(=O)c2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000027101137 KC Annotated Mild Nc1nc(/C(=N/O[C@@H](C(=O)O)c2cc(=O)c(O)c[nH]2)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 ZINC000027102366 KC Annotated Mild Nc1nc(/C(=N/O[C@H](C(=O)O)c2cc(=O)c(O)c[nH]2)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 ZINC000027102370 KC Annotated Mild Nc1nc(/C(=N/O[C@@H](C(=O)O)c2cc(=O)c(O)c[nH]2)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 ZINC000027102373 KC Annotated Mild Nc1nc(/C(=N/O[C@H](C(=O)O)c2cc(=O)c(O)c[nH]2)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 ZINC000027102377 KC Annotated Mild NCC[C@@H](NC(=O)c1ccc(-c2cccc(NC(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)c2)o1)C(=O)N1CCNCC1 ZINC000027104074 KC Annotated Anodyne C=CCN1C(=C(C(=O)OCC)C(=O)OCC)N([C@H]2O[C@@H](CO)[C@H]3OC(C)(C)O[C@@H]23)c2cc(N)[nH]c(=O)c21 ZINC000027107644 KC Annotated Mild C=CCN1C(=C(C(=O)OCC)C(=O)OCC)N([C@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@@H]23)c2cc(N)[nH]c(=O)c21 ZINC000027107646 KC Annotated Mild O=C(O)CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O ZINC000027108190 KC Annotated Bother C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@@](C)(CCC(=O)OCc4ccccc4)O[C@H]32)c2nc(N)[nH]c(=O)c21 ZINC000027109202 KC Annotated Mild C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@](C)(CCC(=O)OCc4ccccc4)O[C@H]32)c2nc(N)[nH]c(=O)c21 ZINC000027109205 KC Annotated Mild C=CCn1c(=O)n([C@@H]2O[C@@H](CO)[C@H]3O[C@@](C)(CCC(=O)OCc4ccccc4)O[C@H]32)c2[nH]c(N)nc(=O)c21 ZINC000027109208 KC Annotated Mild C=CCn1c(=O)n([C@@H]2O[C@@H](CO)[C@H]3O[C@](C)(CCC(=O)OCc4ccccc4)O[C@H]32)c2[nH]c(N)nc(=O)c21 ZINC000027109211 KC Annotated Mild CC1(C)O[C@@H]2O[C@@](C)([C@@H](O)CO)[C@@H](OC(=S)SSC(=S)O[C@@H]3[C@@H]4OC(C)(C)O[C@@H]4O[C@@]3(C)[C@@H](O)CO)[C@@H]2O1 ZINC000027191210 KC Annotated Reactive CC1(C)O[C@@H]2O[C@@](C)([C@@H](O)CO)[C@@H](OC(=S)SSC(=S)O[C@@H]3[C@@H]4OC(C)(C)O[C@H]4O[C@@]3(C)[C@@H](O)CO)[C@@H]2O1 ZINC000027191216 KC Annotated Reactive CC1(C)O[C@@H]2O[C@@](C)([C@@H](O)CO)[C@@H](OC(=S)SSC(=S)O[C@@H]3[C@@H]4OC(C)(C)O[C@@H]4O[C@]3(C)[C@@H](O)CO)[C@@H]2O1 ZINC000027191221 KC Annotated Reactive CC1(C)O[C@@H]2O[C@@](C)([C@@H](O)CO)[C@@H](OC(=S)SSC(=S)O[C@@H]3[C@@H]4OC(C)(C)O[C@H]4O[C@]3(C)[C@@H](O)CO)[C@@H]2O1 ZINC000027191227 KC Annotated Reactive CO[C@@H](C(=O)N[C@@H]1CC[C@@H](OC(=O)/C=C/c2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027194824 KC Annotated Anodyne CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)/C=C/c2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027194831 KC Annotated Anodyne CO[C@@H](C(=O)N[C@@H]1CC[C@@H](OC(=O)CCc2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027198091 KC Annotated Anodyne CO[C@@H](C(=O)N[C@@H]1CC[C@@H](OC(=O)C2CCCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027199165 KC Annotated Anodyne CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C2CCCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027199171 KC Annotated Anodyne CO[C@@H](C(=O)N[C@@H]1CC[C@@H](OC(=O)Cc2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027201509 KC Annotated Anodyne CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)Cc2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027201515 KC Annotated Anodyne CO[C@@H](C(=O)N[C@@H]1CC[C@@H](OC(=O)CC2CCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027203438 KC Annotated Anodyne CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)CC2CCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000027203441 KC Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)CN1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027204516 KC Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)CN1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027204523 KC Annotated Anodyne O=C([C@@H](O)CS(=O)(=O)CCO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 ZINC000027413756 KC 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](N)CC(C)C)[C@@H](O)[C@@H](C)O1 ZINC000027417506 KC 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)CC(C)C)[C@@H](O)[C@@H](C)O1 ZINC000027417511 KC 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)CC(C)C)[C@@H](O)[C@@H](C)O1 ZINC000027417516 KC 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)CC(C)C)[C@@H](O)[C@@H](C)O1 ZINC000027417519 KC Annotated Clean Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn([C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)n3)cc1)C(=O)CC2 ZINC000027421015 KC Annotated Anodyne Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn([C@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)n3)cc1)C(=O)CC2 ZINC000027421019 KC Annotated Anodyne Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn([C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)n3)cc1)C(=O)CC2 ZINC000027421024 KC Annotated Anodyne Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn([C@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)n3)cc1)C(=O)CC2 ZINC000027421030 KC Annotated Anodyne CCCCCC(=O)OC1=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@H]4[C@]5(C(=O)OC)OC[C@@]43[C@H]([C@@H](O)[C@@H]5O)[C@@]2(C)CC1=O ZINC000027523362 KC 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)CCl)[C@@H](O)[C@@H](C)O1 ZINC000027633550 KC 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)CCl)[C@@H](O)[C@@H](C)O1 ZINC000027633556 KC 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)CCl)[C@@H](O)[C@@H](C)O1 ZINC000027633560 KC 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)CCl)[C@@H](O)[C@@H](C)O1 ZINC000027633565 KC 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)N(CCCl)N=O)[C@@H](O)[C@@H](C)O1 ZINC000027633573 KC 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)N(CCCl)N=O)[C@@H](O)[C@@H](C)O1 ZINC000027633578 KC 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)N(CCCl)N=O)[C@@H](O)[C@@H](C)O1 ZINC000027633582 KC 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)N(CCCl)N=O)[C@@H](O)[C@@H](C)O1 ZINC000027633588 KC Annotated Reactive COCCN[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 ZINC000027636155 KC Annotated Clean COCCN[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 ZINC000027636160 KC Annotated Clean COCCN[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 ZINC000027636166 KC Annotated Clean COCCN[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 ZINC000027636170 KC Annotated Clean COC(=O)[C@@H]1c2cc3c(c(O)c2CC[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 ZINC000027638665 KC Annotated Clean COC(=O)[C@H]1c2cc3c(c(O)c2CC[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 ZINC000027638672 KC 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)CBr)[C@@H](O)[C@@H](C)O1 ZINC000027639861 KC 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)CBr)[C@@H](O)[C@@H](C)O1 ZINC000027639864 KC 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)CBr)[C@@H](O)[C@@H](C)O1 ZINC000027639871 KC 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)CBr)[C@@H](O)[C@@H](C)O1 ZINC000027639875 KC Annotated Reactive CO[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=O)[C@@H]1O ZINC000027641097 KC Annotated Clean CO[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=O)[C@@H]1O ZINC000027641103 KC Annotated Clean CO[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=O)[C@@H]1O ZINC000027641108 KC Annotated Clean CO[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=O)[C@@H]1O ZINC000027641114 KC Annotated Clean CN(C)[C@@H]1[C@@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)CC[C@@](C)(O)[C@H]5C(=O)O)[C@@](C)(O2)[C@@H]1O ZINC000027642158 KC Annotated Clean CN(C)[C@H]1[C@@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)CC[C@@](C)(O)[C@H]5C(=O)O)[C@@](C)(O2)[C@@H]1O ZINC000027642163 KC Annotated Clean CN(C)[C@@H]1[C@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)CC[C@@](C)(O)[C@H]5C(=O)O)[C@@](C)(O2)[C@@H]1O ZINC000027642170 KC Annotated Clean CN(C)[C@H]1[C@H](O)[C@@H]2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)CC[C@@](C)(O)[C@H]5C(=O)O)[C@@](C)(O2)[C@@H]1O ZINC000027642175 KC 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)CC(C)C)[C@@H](O)[C@@H](C)O1 ZINC000027643323 KC 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@@H](N)CC(C)C)[C@@H](O)[C@@H](C)O1 ZINC000027643330 KC 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@@H](N)CC(C)C)[C@@H](O)[C@@H](C)O1 ZINC000027643337 KC 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@@H](N)CC(C)C)[C@@H](O)[C@@H](C)O1 ZINC000027643344 KC Annotated Clean in-man 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 ZINC000027650835 KC 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 ZINC000027650838 KC 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 ZINC000027650843 KC 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 ZINC000027650847 KC Annotated Mild COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](O)CO)C[C@H]3O[C@@H]1C[C@@H](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000027716180 KC Annotated Clean COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@H]3O[C@@H]1C[C@@H](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000027716187 KC Annotated Clean COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000027722568 KC Annotated Clean COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000027722575 KC Annotated Clean COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](O)CO)C[C@H]3O[C@@H]1C[C@@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027724705 KC Annotated Mild COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@H]3O[C@@H]1C[C@@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027724712 KC Annotated Mild COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027724717 KC Annotated Mild COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027724721 KC Annotated Mild 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027727602 KC Annotated Mild 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027727610 KC Annotated Mild 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027727616 KC Annotated Mild 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027727623 KC Annotated Mild 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](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000027728777 KC 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](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000027728784 KC 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](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000027728789 KC 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](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000027728796 KC Annotated Clean COC1=C2C(=C[C@@H](OC)[C@H]1OC)CC[C@H](NO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)c1cc(=O)c(SC)ccc12 ZINC000027729609 KC Annotated Anodyne COC1=C2C(=C[C@H](OC)[C@H]1OC)CC[C@H](NO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)c1cc(=O)c(SC)ccc12 ZINC000027729617 KC Annotated Anodyne COC1=C2C(=C[C@@H](OC)[C@H]1OC)CC[C@H](NO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)c1cc(=O)c(SC)ccc12 ZINC000027729623 KC Annotated Anodyne COC1=C2C(=C[C@H](OC)[C@H]1OC)CC[C@H](NO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)c1cc(=O)c(SC)ccc12 ZINC000027729629 KC 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027730127 KC 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027730134 KC 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027730141 KC 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000027730147 KC 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](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000027731184 KC 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](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000027731192 KC 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](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000027731205 KC Annotated Clean C[C@H]1C(CN2c3c(CC[N+]45CC[N+](CC(N)=O)(CC4)CC5)ccc4cccc(c34)S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000027733308 KC Annotated Mild C[C@H]1C(CN2c3ccc(CC[N+]45CC[N+](CC(N)=O)(CC4)CC5)c4cccc(c34)S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000027733315 KC Annotated Mild C[C@H]1C(CN2c3cccc4c(CCC[N+]56CC[N+](CC(N)=O)(CC5)CC6)ccc(c34)S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000027734038 KC Annotated Mild C[C@H]1C(CN2c3cccc4cc(CCC[N+]56CC[N+](CC(N)=O)(CC5)CC6)cc(c34)S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000027736939 KC Annotated Mild C[C@H]1C(CN2c3cccc4ccc(CC[N+]56CC[N+](CC(N)=O)(CC5)CC6)c(c34)S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000027740352 KC Annotated Mild C[C@H]1C(CN2c3cccc4cc(CC[N+]56CC[N+](CC(N)=O)(CC5)CC6)cc(c34)S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000027740959 KC Annotated Mild COc1cccc2c1C(=N)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 ZINC000027745517 KC Annotated Clean COc1cccc2c1C(=N)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 ZINC000027745527 KC Annotated Clean NC[C@H]1O[C@H](O[C@H]2C[C@H](CO)NCC[C@@H]2N)[C@H](N)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000027842266 KC Annotated Anodyne C[C@H]1/C=C/C=C/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)[C@@H](O)CCC(=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 ZINC000276935046 KC Annotated Bother COC(=O)[C@@H](CCCCN[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 ZINC000028015007 KC Annotated Clean COC(=O)[C@H](CCCCN[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 ZINC000028015012 KC Annotated Clean COC(=O)[C@@H](CCCCN[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 ZINC000028015016 KC Annotated Clean COC(=O)[C@H](CCCCN[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 ZINC000028015021 KC 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)Cc2ccc(N)cc2)[C@@H](O)[C@@H](C)O1 ZINC000028019587 KC 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)Cc2ccc(N)cc2)[C@@H](O)[C@@H](C)O1 ZINC000028019592 KC 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)Cc2ccc(N)cc2)[C@@H](O)[C@@H](C)O1 ZINC000028019597 KC 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)Cc2ccc(N)cc2)[C@@H](O)[C@@H](C)O1 ZINC000028019601 KC Annotated Clean COC(=O)CCCCN[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 ZINC000028020400 KC Annotated Clean COC(=O)CCCCN[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 ZINC000028020405 KC Annotated Clean COC(=O)CCCCN[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 ZINC000028020409 KC Annotated Clean COC(=O)CCCCN[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 ZINC000028020414 KC 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](NCCCC(=O)O)[C@@H](O)[C@@H](C)O1 ZINC000028020420 KC 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](NCCCC(=O)O)[C@@H](O)[C@@H](C)O1 ZINC000028020425 KC 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](NCCCC(=O)O)[C@@H](O)[C@@H](C)O1 ZINC000028020430 KC 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](NCCCC(=O)O)[C@@H](O)[C@@H](C)O1 ZINC000028020435 KC Annotated Clean COC(=O)[C@@H](CCCN[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 ZINC000028091446 KC Annotated Clean COC(=O)[C@H](CCCN[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 ZINC000028091450 KC Annotated Clean COC(=O)[C@@H](CCCN[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 ZINC000028091453 KC Annotated Clean COC(=O)[C@H](CCCN[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 ZINC000028091459 KC Annotated Clean O=C(O)C[C@H]1CN2CSC[C@H]2C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1 ZINC000028093368 KC Annotated Reactive CO[C@@H](C(=O)N[C@@H]1CC[C@@H](OC(=O)CCc2cccnc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000028107275 KC Annotated Anodyne CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)CCc2cccnc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000028107281 KC Annotated Anodyne O=C(O)COc1cc(OCC(=O)O)c2c(=O)c(OCC(=O)O)c(-c3ccc(OCC(=O)O)c(OCC(=O)O)c3)oc2c1 ZINC000028221834 KC 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000028228225 KC 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@@H](C)O1 ZINC000028228229 KC 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)F)[C@@H](O)[C@@H](C)O1 ZINC000028232953 KC 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)F)[C@@H](O)[C@@H](C)O1 ZINC000028232963 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC(=O)O)C[C@@H]3O[C@@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000028234570 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC(=O)O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000028234574 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC(=O)O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000028234578 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC(=O)O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000028234582 KC 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]2[C@@H](O[C@@H]3COC[C@@H](C#N)N32)[C@@H](C)O1 ZINC000028234812 KC 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]2[C@@H](O[C@@H]3COC[C@@H](C#N)N32)[C@@H](C)O1 ZINC000028234816 KC 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]2[C@@H](O[C@@H]3COC[C@@H](C#N)N23)[C@@H](C)O1 ZINC000028234820 KC 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]2[C@@H](O[C@@H]3COC[C@@H](C#N)N23)[C@@H](C)O1 ZINC000028234825 KC 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](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000028240117 KC 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](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000028240124 KC Annotated Clean NCCNC(=O)CCNCCN(CCNCCC(=O)NCCN)CCNC1CCCCCCCCCCC1 ZINC000028248895 KC Annotated Anodyne COCCN(CC(=O)O)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1ccc2c(c1)-c1ccccc1C2 ZINC000028265078 KC Annotated Mild COCCN(CC(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc2c(c1)-c1ccccc1C2 ZINC000028265082 KC Annotated Mild O=C(O)c1ccccc1N[C@]12c3cccc(C(=O)O)c3N[C@@]3(CO[C@H]4[C@H]3OC[C@H]4O)[C@@H]1O[C@@H]1[C@H]2OC[C@H]1O ZINC000028355467 KC Annotated Anodyne O=C(O)c1ccccc1N[C@]12c3cccc(C(=O)O)c3N[C@@]3(CO[C@@H]4[C@H](O)CO[C@@H]43)[C@@H]1O[C@@H]1[C@H]2OC[C@H]1O ZINC000028355475 KC Annotated Anodyne O=C(O)c1ccccc1N[C@]12c3cccc(C(=O)O)c3N[C@@]3(CO[C@@H]4[C@H]3OC[C@H]4O)[C@@H]1O[C@@H]1[C@H]2OC[C@H]1O ZINC000028355483 KC Annotated Anodyne O=C(O)c1ccccc1N[C@]12c3cccc(C(=O)O)c3N[C@@]3(CO[C@H]4[C@H](O)CO[C@@H]43)[C@@H]1O[C@@H]1[C@H]2OC[C@H]1O ZINC000028355492 KC Annotated Anodyne COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4nnco4)C(=O)N[C@H]4CCOC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1 ZINC000028359972 KC Annotated Anodyne CC1(C)C2CCC1(S(=O)(=O)N[C@@H](CNC(=O)c1cc3cc(OCCON=C(N)N)ccc3[nH]1)C(=O)O)CC2 ZINC000028372837 KC Annotated Mild CC1(C)C2CCC1(S(=O)(=O)N[C@H](CNC(=O)c1cc3cc(OCCON=C(N)N)ccc3[nH]1)C(=O)O)CC2 ZINC000028372845 KC 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)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000028388326 KC Annotated Clean CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000028388334 KC 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](Nc2c(OC)c(=O)c2=O)[C@@H](O)[C@@H](C)O1 ZINC000028388593 KC 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](Nc2c(OC)c(=O)c2=O)[C@@H](O)[C@@H](C)O1 ZINC000028388598 KC 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](Nc2c(OC)c(=O)c2=O)[C@@H](O)[C@@H](C)O1 ZINC000028388604 KC 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](Nc2c(OC)c(=O)c2=O)[C@@H](O)[C@@H](C)O1 ZINC000028388608 KC Annotated Clean COc1c(N[C@@H]2C[C@@H](O[C@H]3C[C@](O)(C(C)=O)Cc4c(O)c5c(c(O)c43)C(=O)c3c(O)cccc3C5=O)O[C@@H](C)[C@@H]2O)c(=O)c1=O ZINC000028388638 KC Annotated Clean COc1c(N[C@H]2C[C@@H](O[C@H]3C[C@](O)(C(C)=O)Cc4c(O)c5c(c(O)c43)C(=O)c3c(O)cccc3C5=O)O[C@@H](C)[C@@H]2O)c(=O)c1=O ZINC000028388644 KC Annotated Clean COc1c(N[C@@H]2C[C@H](O[C@H]3C[C@](O)(C(C)=O)Cc4c(O)c5c(c(O)c43)C(=O)c3c(O)cccc3C5=O)O[C@@H](C)[C@@H]2O)c(=O)c1=O ZINC000028388650 KC Annotated Clean COc1c(N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(C)=O)Cc4c(O)c5c(c(O)c43)C(=O)c3c(O)cccc3C5=O)O[C@@H](C)[C@@H]2O)c(=O)c1=O ZINC000028388654 KC Annotated Clean COC(=O)/C=C/c1ccc(O[C@@H](C(=O)NC(=O)[C@@H](C)C(C)C)[C@H](O)[C@@H](O)[C@@H](O)C(=O)NC(=O)[C@@H](C)C(C)C)cc1 ZINC000028465679 KC Annotated Anodyne CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(C2=CC=[S+]C2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C ZINC000028470338 KC Annotated Mild COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1[C@@H](O)C(=O)N1[C@@H](C(=O)NCc1[nH]cc2cncnc12)c1ccccc1 ZINC000028523605 KC Annotated Anodyne COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@@H](O)C(=O)N1[C@@H](C(=O)NCc1[nH]cc2cncnc12)c1ccccc1 ZINC000028523606 KC Annotated Anodyne COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1[C@@H](O)C(=O)N1[C@@H](C(=O)NCc1[nH]cc2cncnc12)c1ccccc1 ZINC000028523607 KC Annotated Anodyne COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1[C@@H](O)C(=O)N1[C@@H](C(=O)NCc1[nH]cc2cncnc12)c1ccccc1 ZINC000028523608 KC Annotated Anodyne [N-]=[N+]=Nc1cc(O)c(C(=O)NCCNC(=O)CN2CC[C@@H](NC(=O)[C@@H]3CCCN3)C2=O)cc1I ZINC000028567389 KC Annotated Mild O=C(O)CC(=O)NCN1CSC(=S)N(CCCCCCN2CN(CNC(=O)CC(=O)O)CSC2=S)C1 ZINC000028569703 KC Annotated Anodyne NC(=O)C[C@@H](C(=O)O)N1CSC(=S)N(CCCCCCN2CN([C@H](CC(N)=O)C(=O)O)CSC2=S)C1 ZINC000028569719 KC Annotated Anodyne NC(=O)C[C@@H](C(=O)O)N1CSC(=S)N(CCCCCCN2CN([C@@H](CC(N)=O)C(=O)O)CSC2=S)C1 ZINC000028569720 KC Annotated Anodyne CC(C)(CN1CN(CNC(=O)CC(=O)O)CSC1=S)CN1CN(CNC(=O)CC(=O)O)CSC1=S ZINC000028571893 KC Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(NC(=O)C(=O)c4c[nH]c5ccccc45)c(O)c3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000028604379 KC Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cccc(O)c4O)cc3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000028604504 KC 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](NCNC(=O)c2ccccc2O)[C@H](O)[C@H](C)O1 ZINC000028634682 KC Annotated Clean C[C@H]1C(c2cn3cnc(C(=O)c4ccc[n+](CCS(C)(=O)=O)c4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000028640093 KC Annotated Anodyne Cc1nc(C(=O)c2ccc[n+](CC(N)=O)c2)c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12 ZINC000028640665 KC Annotated Mild CCc1nc(C(=O)c2ccc[n+](CC(N)=O)c2)c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12 ZINC000028641068 KC Annotated Mild C[C@H]1C(c2cn3c(C4CC4)nc(C(=O)c4ccc[n+](CC(N)=O)c4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000028641255 KC Annotated Mild COCc1nc(C(=O)c2ccc[n+](CC(N)=O)c2)c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12 ZINC000028641428 KC Annotated Mild C[C@H]1C(c2cn3c(Cl)nc(C(=O)c4ccc[n+](CC(N)=O)c4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000028641814 KC Annotated Mild CSc1nc(C(=O)c2ccc[n+](CC(N)=O)c2)c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12 ZINC000028642009 KC Annotated Mild N=C(N)NCCCNC(=O)/C=C/C(=O)N(CCCNC(=N)N)Cc1ccc(-c2ccc(CN)cc2)cc1 ZINC000028650071 KC Annotated Anodyne O=C(/C=C/OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CCCCC(=O)OC[C@H](O)COc1ccc(Cl)cc1 ZINC000028650854 KC Annotated Mild O=C(/C=C/OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CCCCC(=O)OC[C@@H](O)COc1ccc(Cl)cc1 ZINC000028650858 KC Annotated Mild O=C(/C=C/OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CCCCC(=O)OC[C@H](O)COc1ccc(Cl)cc1 ZINC000028650862 KC Annotated Mild O=C(/C=C/OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CCCCC(=O)OC[C@@H](O)COc1ccc(Cl)cc1 ZINC000028650865 KC Annotated Mild COC(=O)[C@@H]1C[C@H]([n+]2cn3cc(C4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc3c2SC)CN1 ZINC000028653054 KC Annotated Anodyne CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1[C@@H]1CN[C@H](C(=O)N(C)C)C1 ZINC000028653059 KC Annotated Anodyne CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCS(=O)(=O)CCN ZINC000028653079 KC Annotated Anodyne NCCN(CCN)c1nc(Nc2ccc(NC(=O)c3ccc(Cl)cc3)c(O)c2)nc(N2C[C@@H](N)C[C@@H](N)C2)n1 ZINC000028703890 KC Annotated Anodyne NC[C@@H]1C[C@H](N)CN1c1nc(Nc2ccc(NC(=O)c3ccc(Cl)cc3)c(O)c2)nc(N2C[C@@H](N)C[C@@H](N)C2)n1 ZINC000028703908 KC Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3C[C@@H](N)C[C@H]3CO)n2)C1 ZINC000028703915 KC Annotated Anodyne NC[C@H]1[C@@H](O)CCN1c1nc(Nc2ccc(NC(=O)c3ccc(Cl)cc3)c(O)c2)nc(N2C[C@@H](N)C[C@@H](N)C2)n1 ZINC000028703928 KC Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3C[C@@H](N)C[C@@H](O)C3)n2)C1 ZINC000028703934 KC Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3C[C@H](O)[C@H](O)C3)n2)C1 ZINC000028703960 KC Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3C[C@H](N)[C@H](N)C3)n2)C1 ZINC000028703965 KC Annotated Anodyne CCCS(=O)(=O)N[C@@H](CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN ZINC000028706154 KC Annotated Anodyne CCCS(=O)(=O)N[C@H](CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN ZINC000028706157 KC Annotated Anodyne CC(C)OC(=O)CS(=O)(=O)N[C@@H](CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN ZINC000028706163 KC Annotated Anodyne CC(C)OC(=O)CS(=O)(=O)N[C@H](CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN ZINC000028706166 KC Annotated Anodyne CCOC(=O)CC(=O)N[C@@H](CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN ZINC000028706206 KC Annotated Anodyne CCOC(=O)CC(=O)N[C@H](CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN ZINC000028706209 KC Annotated Anodyne CC(=O)NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1 ZINC000028712153 KC Annotated Reactive C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCN(Cc5ccccc5)S4(=O)=O)C3)[C@H](C)[C@@H]12 ZINC000028712648 KC Annotated Anodyne C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCN(Cc5ccccc5)S4(=O)=O)C3)[C@H](C)[C@@H]12 ZINC000028712649 KC Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCN(Cc5ccccc5)S4(=O)=O)C3)[C@H](C)[C@H]12 ZINC000028712650 KC Annotated Anodyne C[C@H]1C(S[C@@H]2CN[C@H](CN3CCN(Cc4ccccc4)S3(=O)=O)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12 ZINC000028712651 KC Annotated Anodyne C[C@@H]1C[C@H](O)N(CCCC2OCC3(CO2)COC(CCCN2C(=S)N[C@H](C)C[C@H]2O)OC3)C(=S)N1 ZINC000028713922 KC Annotated Anodyne C[C@H]1C[C@@H](O)N(CCCC2OCC3(COC(CCCN4C(=S)N[C@H](C)C[C@@H]4O)OC3)CO2)C(=S)N1 ZINC000028713923 KC Annotated Anodyne C[C@@H]1C[C@H](O)N(CCCC2OCC3(CO2)COC(CCCN2C(=S)N[C@H](C)C[C@@H]2O)OC3)C(=S)N1 ZINC000028713924 KC Annotated Anodyne C[C@H]1C[C@H](O)N(CCCC2OCC3(CO2)COC(CCCN2C(=S)N[C@H](C)C[C@@H]2O)OC3)C(=S)N1 ZINC000028713925 KC Annotated Anodyne O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(N=C2NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O ZINC000028714211 KC Annotated Mild O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(N=C2NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O ZINC000028714268 KC Annotated Mild O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NC[C@H](O)CN2)c1)c1cc(Br)cc(Cl)c1O ZINC000028714269 KC Annotated Clean O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(N=C2NCC(O)CN2)c1)c1cc(Br)cc(Br)c1O ZINC000028714282 KC Annotated Mild O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NC[C@H](O)CN2)c1)c1cc(Cl)cc(I)c1O ZINC000028714297 KC Annotated Clean Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NC[C@@H](O)CN3)c2)c1O ZINC000028714303 KC Annotated Clean Cc1cc(Cl)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NC[C@@H](O)CN3)c2)c1O ZINC000028714304 KC Annotated Clean Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@@H]2[C@@H](CO)O[C@@H](n3ncc(=O)[nH]c3=O)[C@@H]2O1 ZINC000028765939 KC Annotated Mild Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@H]2[C@@H](CO)O[C@@H](n3ncc(=O)[nH]c3=O)[C@@H]2O1 ZINC000028765941 KC Annotated Mild Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@@H]2[C@H](CO)O[C@@H](n3ncc(=O)[nH]c3=O)[C@@H]2O1 ZINC000028765942 KC Annotated Mild Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)[C@]31O[C@H]2[C@H](CO)O[C@@H](n3ncc(=O)[nH]c3=O)[C@@H]2O1 ZINC000028765944 KC 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]1N1CCOCC1 ZINC000028769215 KC 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]1N1CCOCC1 ZINC000028769217 KC Annotated Clean Cn1cnc(S(=O)(=O)N(CCCCC(=O)NCCN)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815208 KC Annotated Mild Cn1cnc(S(=O)(=O)N(CCCCC(=O)NCCN)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815210 KC Annotated Mild NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000028815618 KC Annotated Reactive NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000028815623 KC Annotated Reactive CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000028815718 KC Annotated Reactive CC(=O)NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000028815725 KC Annotated Reactive O=C(O)CCNc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(=O)c2cccc([N+](=O)[O-])c2)cs1 ZINC000028815772 KC Annotated Reactive CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC(=O)NNC(=O)c1ccccc1 ZINC000028816981 KC Annotated Reactive CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCO)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000028818875 KC Annotated Bother CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCO)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000028818877 KC Annotated Bother CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCO)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000028818879 KC Annotated Bother CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCO)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000028818881 KC Annotated Bother CN(NS(C)(=O)=O)c1ncnc2c1ncn2[C@@H]1O[C@@H]2O[P@@](=O)(OCOC(=O)C(C)(C)C)O[C@H]2[C@@]1(C)O ZINC000028821136 KC Annotated Anodyne CN(NS(C)(=O)=O)c1ncnc2c1ncn2[C@@H]1O[C@@H]2O[P@](=O)(OCOC(=O)C(C)(C)C)O[C@H]2[C@@]1(C)O ZINC000028821137 KC Annotated Anodyne CN(NS(C)(=O)=O)c1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2O[P@@](=O)(OCCSC(=O)C(C)(C)C)O[C@H]2[C@@]1(C)O ZINC000028821152 KC Annotated Anodyne CN(NS(C)(=O)=O)c1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2O[P@](=O)(OCCSC(=O)C(C)(C)C)O[C@H]2[C@@]1(C)O ZINC000028821154 KC Annotated Anodyne CCCOC(C)(C)C(=O)SCCO[P@]1(=O)O[C@@H]2[C@H](O[C@@H](n3cnc4c(N(C)NS(C)(=O)=O)nc(N)nc43)[C@]2(C)O)O1 ZINC000028821156 KC Annotated Anodyne CCCOC(C)(C)C(=O)SCCO[P@@]1(=O)O[C@@H]2[C@H](O[C@@H](n3cnc4c(N(C)NS(C)(=O)=O)nc(N)nc43)[C@]2(C)O)O1 ZINC000028821157 KC Annotated Anodyne C=C1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(NC(=O)O[C@@H](C)[C@@H](NC(=O)[C@@H](N)Cc2cccc3ccccc23)C(=O)O)nc1=O ZINC000028821199 KC Annotated Mild C=C1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(NC(=O)O[C@@H](C(C)C)[C@@H](NC(=O)[C@@H](N)CC2CCCCC2)C(=O)O)nc1=O ZINC000028821203 KC Annotated Mild C=C1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(NC(=O)O[C@@H](C)[C@@H](NC(=O)[C@@H](N)CC2CCCCC2)C(=O)OC(C)C)nc1=O ZINC000028821205 KC Annotated Mild NCCC(=O)NCc1cc2oc1CNC(=O)c1ccc(o1)CNC(=O)c1cc(CNC(=O)CCN)c(o1)CNC(=O)c1ccc(o1)CNC2=O ZINC000028824983 KC Annotated Anodyne O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(CN[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)n5)cc4c23)CCC1 ZINC000028897368 KC Annotated Anodyne O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(CN[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)n5)cc4c23)CCC1 ZINC000028897373 KC Annotated Anodyne CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](O)[C@H]1O ZINC000028957388 KC 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)NC(CO)(CO)CO)OC3=O ZINC000028966707 KC Annotated Anodyne O=C1c2c(ccc(O)c2O)CN1N(S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1 ZINC000028966968 KC Annotated Clean CC(=O)O[C@H](C)[C@@H]1c2cc3cccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c3c(O)c2C(=O)C[C@]1(C)O ZINC000028967950 KC 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]3[C@@]3(O)C=C(C)[C@](O)(O3)[C@H]1OC(C)=O)OC2=O ZINC000029042265 KC Annotated Mild N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000029048410 KC Annotated Anodyne CCn1cc(C(=O)Nc2ccc(Nc3nc(N4C[C@@H](N)C[C@@H](N)C4)nc(N4C[C@@H](N)C[C@@H](N)C4)n3)cc2)c(=O)c2cc3c(cc21)OCO3 ZINC000029049532 KC Annotated Anodyne CCn1cc(C(=O)Nc2ccc(Nc3nc(N4C[C@@H](N)C[C@@H](N)C4)nc(N4C[C@@H](N)C[C@@H](N)C4)n3)cc2)c(=O)c2ccc(C)nc21 ZINC000029049536 KC Annotated Anodyne C[C@@H]1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)Nc4ccc(Nc5nc(N6C[C@@H](N)C[C@@H](N)C6)nc(N6C[C@@H](N)C[C@@H](N)C6)n5)cc4)cn1c23 ZINC000029049712 KC Annotated Anodyne C[C@H]1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)Nc4ccc(Nc5nc(N6C[C@@H](N)C[C@@H](N)C6)nc(N6C[C@@H](N)C[C@@H](N)C6)n5)cc4)cn1c23 ZINC000029049719 KC Annotated Anodyne N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccccc4O)c(O)c3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000029050047 KC Annotated Anodyne Cc1c(CC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2cc(N)c(S(=O)(=O)O)cc12 ZINC000029054479 KC Annotated Anodyne Cc1cn(C[C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)O2)c(=O)[nH]c1=O ZINC000029123750 KC Annotated Clean COC(=O)c1nnn(CCCOc2cc3c(cc2OC)C(=O)N2C[C@@H](n4nnc(C(=O)OC)c4C(=O)OC)C[C@H]2C=N3)c1C(=O)OC ZINC000029128900 KC Annotated Anodyne C1CNCCNCCCN(CC2CCC(CN3CCCNCCNCCCNCC3)CC2)CCNC1 ZINC000029131278 KC Annotated Anodyne NC(=O)[C@H]1CCS[C@@H]2C[C@]3(CCCN3C(=O)c3nnc(NC(=O)COc4ccc(Cl)cc4)[nH]3)C(=O)N21 ZINC000029134755 KC Annotated Anodyne NCCSCc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cccc(N)n3)[C@H]2SC1 ZINC000029203408 KC Annotated Mild O=NN(CCCl)C(=O)NCCO[C@H](CCNC(=O)c1ccccc1C(=O)O)n1cc(F)c(=O)[nH]c1=O ZINC000029211522 KC Annotated Reactive O=NN(CCCl)C(=O)NCCO[C@@H](CCNC(=O)c1ccccc1C(=O)O)n1cc(F)c(=O)[nH]c1=O ZINC000029211527 KC Annotated Reactive C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nnnn4-c4ccncc4)C3)[C@H](C)[C@H]12 ZINC000029214484 KC Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nnnn4CC[N+](C)(C)C)C3)[C@H](C)[C@H]12 ZINC000029215577 KC Annotated Bother COc1ccc(SC[C@@H](C(=O)O)n2c(=O)n3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)C=CC3)cc1 ZINC000029226219 KC Annotated Anodyne COc1ccc(SC[C@H](C(=O)O)n2c(=O)n3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)C=CC3)cc1 ZINC000029226225 KC Annotated Anodyne COc1ccc(SC[C@@H](C(=O)O)n2c(=O)n3n(c2=O)[C@@H](C(=O)NCc2ccc(N)nc2C)C=CC3)cc1 ZINC000029226230 KC Annotated Anodyne COc1ccc(SC[C@H](C(=O)O)n2c(=O)n3n(c2=O)[C@@H](C(=O)NCc2ccc(N)nc2C)C=CC3)cc1 ZINC000029226236 KC Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@@H](NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)OC(C)(C)C)C(=O)N1 ZINC000029310740 KC Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)OC(C)(C)C)C(=O)N1 ZINC000029310746 KC Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@@H](NC(=O)[C@H]2[C@@H](O)CCN2C(=O)OC(C)(C)C)C(=O)N1 ZINC000029310752 KC Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)[C@H]2[C@@H](O)CCN2C(=O)OC(C)(C)C)C(=O)N1 ZINC000029310758 KC Annotated Anodyne O=C(NCc1ccccc1)N[C@@H](CNC(=O)c1cc2n(n1)CCN(CCC1CCNCC1)C2=O)C(=O)O ZINC000029329908 KC Annotated Anodyne C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 ZINC000029336158 KC Annotated Anodyne C[C@H]1CCN(C(=O)[C@H](CCCNC(N)N)NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)[C@@H](C(=O)O)C1 ZINC000029336164 KC Annotated Anodyne C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 ZINC000029336167 KC Annotated Anodyne C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)N)C(=O)N2CC[C@H](C)C[C@@H]2C(=O)O)C1 ZINC000029336171 KC Annotated Anodyne NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CC(=O)O)C[C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1 ZINC000029336918 KC Annotated Anodyne NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CC(=O)O)C[C@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1 ZINC000029336922 KC Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)[C@H](O[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](C(F)(F)F)O1)C3 ZINC000029337116 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)[C@H](O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C(F)(F)F)O1)C3 ZINC000029337120 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)[C@H](O[C@@H]1C[C@H](O)[C@@H](O)[C@@H](C(F)(F)F)O1)C3 ZINC000029337124 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)[C@H](O[C@H]1C[C@H](O)[C@@H](O)[C@@H](C(F)(F)F)O1)C3 ZINC000029337128 KC Annotated Clean NS(=O)(=O)c1cc(S(=O)(=O)NCCNC[C@@H](O)COc2cccc3c2CCC(=O)N3)ccc1Cl ZINC000029339991 KC Annotated Anodyne NS(=O)(=O)c1cc(S(=O)(=O)NCCNC[C@H](O)COc2cccc3c2CCC(=O)N3)ccc1Cl ZINC000029339995 KC Annotated Anodyne NS(=O)(=O)c1cc(S(=O)(=O)NCCNC[C@@H](O)COc2cccc3c2SCC(=O)N3)ccc1Cl ZINC000029340663 KC Annotated Anodyne NS(=O)(=O)c1cc(S(=O)(=O)NCCNC[C@H](O)COc2cccc3c2SCC(=O)N3)ccc1Cl ZINC000029340667 KC Annotated Anodyne O=C(O)CC[C@@H](NC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccccc2CSc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O)C(=O)O ZINC000029341962 KC Annotated Anodyne O=C(O)CC[C@@H](NC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccccc2CSc2ccccc2)[C@H](O)[C@H](O)[C@H]1O)C(=O)O ZINC000029341965 KC Annotated Anodyne O=C(O)CC[C@@H](NC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccccc2CSc2ccccc2)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)O ZINC000029341968 KC Annotated Anodyne O=C(O)CC[C@@H](NC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccccc2CSc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O ZINC000029341971 KC Annotated Anodyne NCC[C@@H]1NC(=O)CCNC(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](Cc2ccc(O)cc2)NC1=O ZINC000029345039 KC Annotated Anodyne CC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@H](C)C(=O)N[C@@H](C)[P@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O ZINC000029392813 KC Annotated Anodyne CC(=O)N[C@@H]1[C@H](O[C@H](C)C(=O)N[C@@H](C)[P@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O)[C@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H]1OP(=O)(O)O ZINC000029392815 KC Annotated Anodyne CC(=O)N[C@@H]1[C@@H](OP(=O)(O)O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@H](C)C(=O)N[C@@H](C)[P@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O ZINC000029392818 KC Annotated Anodyne CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)N[C@@H](C)[P@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O)[C@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H]1OP(=O)(O)O ZINC000029392821 KC 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(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000029417259 KC 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(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000029417261 KC 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(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000029417264 KC Annotated Clean COC(=O)[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029477195 KC Annotated Mild C[C@@H](CNC(=O)c1ccc[n+](C)c1)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C ZINC000029477765 KC Annotated Anodyne C[C@H](CNC(=O)c1ccc[n+](C)c1)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C ZINC000029477770 KC Annotated Anodyne C[C@@H](CNC(=O)c1ccc[n+](C)c1)OC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C ZINC000029477774 KC Annotated Anodyne C[C@H](CNC(=O)c1ccc[n+](C)c1)OC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C ZINC000029477778 KC 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](O)[C@@H](O)[C@@H](C)O1 ZINC000029480184 KC 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](O)[C@@H](O)[C@@H](C)O1 ZINC000029480187 KC 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](O)[C@@H](O)[C@@H](C)O1 ZINC000029480189 KC 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](O)[C@@H](O)[C@@H](C)O1 ZINC000029480192 KC Annotated Clean Cc1ccc(S(=O)(=O)NC(=O)N2CCC[C@@H]2C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1 ZINC000029480550 KC Annotated Mild O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCN(CCO)CCO)ccc(NCCCN(CCO)CCO)c21 ZINC000029488350 KC Annotated Clean O=C1c2ccccc2C(=O)c2c(NCCCN(CCO)CCO)ccc(NCCCN(CCO)CCO)c21 ZINC000029546563 KC Annotated Clean CC(C)CCCCCCCCCCCN(C)O[P@@](=O)(O)N(CC(N)=O)[P@@](=O)(O)O[C@@H]1C(OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)=C(CO)[C@H](O)[C@H]1O ZINC000299804398 KC 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)=O)[C@H](O)[C@H](C)O1 ZINC000299804734 KC 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](NCC(N)=O)[C@@H](O)[C@H](C)O1 ZINC000299804735 KC 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](NCC(N)=O)[C@H](O)[C@@H](C)O1 ZINC000299804736 KC Annotated Clean CCCCCCCCC/C=C/C=C/C(=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 ZINC000299806149 KC Annotated Mild 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C[C@H]1C(=O)O[C@@H]([C@H]2O[C@]34C[C@H]5[C@@H](C[C@H]6O[C@H]7CC(=O)[C@@]5(C)[C@@]6(O)C7=O)[C@@H]5C[C@@H](O3)[C@@H]([C@@H]54)[C@@]2(C)O)[C@@H]1C ZINC000299812791 KC Annotated Anodyne C[C@H]1C(=O)O[C@@H]([C@@H]2O[C@]34C[C@H]5[C@@H](C[C@H]6O[C@H]7CC(=O)[C@@]5(C)[C@@]6(O)C7=O)[C@@H]5C[C@@H](O3)[C@@H]([C@@H]54)[C@@]2(C)O)[C@@H]1C ZINC000299812792 KC Annotated Anodyne C[C@H]1C(=O)O[C@H]([C@H]2O[C@]34C[C@H]5[C@@H](C[C@H]6O[C@H]7CC(=O)[C@@]5(C)[C@@]6(O)C7=O)[C@@H]5C[C@@H](O3)[C@@H]([C@@H]54)[C@@]2(C)O)[C@@H]1C ZINC000299812793 KC Annotated Anodyne C[C@H]1C(=O)O[C@H]([C@@H]2O[C@]34C[C@H]5[C@@H](C[C@H]6O[C@H]7CC(=O)[C@@]5(C)[C@@]6(O)C7=O)[C@@H]5C[C@@H](O3)[C@@H]([C@@H]54)[C@@]2(C)O)[C@@H]1C ZINC000299812794 KC Annotated Anodyne CC[C@@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[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]5C[C@H](OC)C[C@]45O)[C@@H]4[C@@H](C(=O)OC)OC[C@@]14[C@@H]32 ZINC000299813590 KC Annotated Anodyne CCOC(=O)CCN1C(=O)[C@H]2[C@@H]3[C@H](CC[C@H]2C1=O)C(=NNC(=O)OCc1ccc(OC)cc1)C[C@H](O)[C@@H]3O ZINC000299813683 KC Annotated Reactive CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]3C(=NNC(=O)OCc4ccc(OC)cc4)C[C@H](O)[C@H](O)[C@@H]3[C@H]2C1=O ZINC000299813684 KC Annotated Reactive CCOC(=O)CCN1C(=O)[C@@H]2CC[C@@H]3C(=NNC(=O)OCc4ccc(OC)cc4)C[C@H](O)[C@H](O)[C@H]3[C@H]2C1=O ZINC000299813685 KC Annotated Reactive CCOC(=O)CCN1C(=O)[C@@H]2[C@@H](CC[C@@H]3C(=NNC(=O)OCc4ccc(OC)cc4)C[C@H](O)[C@H](O)[C@H]32)C1=O ZINC000299813686 KC Annotated Reactive COC(=O)c1cc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)nc(SC)c1C(=O)OC ZINC000299814116 KC Annotated Anodyne COC(=O)c1cc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)nc(SC)c1C(=O)OC ZINC000299814117 KC Annotated Anodyne CSC1=NN(C(C)=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)S1 ZINC000299814374 KC Annotated Anodyne CSC1=NN(C(C)=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)S1 ZINC000299814375 KC Annotated Anodyne CSC1=NN(C(C)=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)S1 ZINC000299814376 KC 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(=O)[C@@]21C ZINC000299814578 KC 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(=O)[C@@]21C ZINC000299814579 KC 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(=O)[C@@]21C ZINC000299814580 KC 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(=O)[C@@]21C ZINC000299814640 KC Annotated Anodyne CC(=O)Oc1cc(-c2oc3cc(OC(C)=O)c([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(OC(C)=O)c3c(=O)c2O)c(OC(C)=O)cc1O ZINC000299814674 KC Annotated Anodyne CC(=O)Oc1cc(-c2oc3cc(OC(C)=O)c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c(OC(C)=O)c3c(=O)c2O)c(OC(C)=O)cc1O ZINC000299814675 KC Annotated Anodyne CC(=O)Oc1cc(-c2oc3cc(OC(C)=O)c([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(OC(C)=O)c3c(=O)c2O)c(OC(C)=O)cc1O ZINC000299814676 KC Annotated Anodyne CC(=O)Oc1cc(-c2oc3cc(OC(C)=O)c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(OC(C)=O)c3c(=O)c2O)c(OC(C)=O)cc1O ZINC000299814677 KC Annotated Anodyne CC(=O)O[C@@H]1[C@H](O)[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]1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000299815330 KC Annotated Anodyne CC(=O)O[C@@H]1[C@H](O)[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]1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299815331 KC Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N\N(C(C)=O)S(=O)(=O)c1ccc(/C=C2\NC(=O)N(C)C2=O)cc1)OC(C)=O ZINC000299815442 KC Annotated Reactive CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/C=N\N(C(C)=O)S(=O)(=O)c1ccc(/C=C2\NC(=O)N(C)C2=O)cc1)OC(C)=O ZINC000299815445 KC Annotated Reactive CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](/C=N\N(C(C)=O)S(=O)(=O)c1ccc(/C=C2\NC(=O)N(C)C2=O)cc1)OC(C)=O ZINC000299815448 KC Annotated Reactive C/C(=C/CC[C@]1(CO)CC[C@]2(CO)[C@H](CC[C@@H]3[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@]32C)[C@H]1O)CO ZINC000299815620 KC Annotated Anodyne C/C(=C/CC[C@]1(CO)CC[C@]2(CO)[C@H](CC[C@@H]3[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@]32C)[C@H]1O)CO ZINC000299815621 KC Annotated Anodyne C/C(=C/CC[C@]1(CO)CC[C@]2(CO)[C@H](CC[C@@H]3[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@]32C)[C@H]1O)CO ZINC000299815622 KC Annotated Anodyne C/C(=C/CC[C@]1(CO)CC[C@]2(CO)[C@H](CC[C@@H]3[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@]32C)[C@H]1O)CO ZINC000299815623 KC 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)CCCC(=O)O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000299815741 KC Annotated Anodyne COC(=O)Cc1c([C@@H]2[C@H](CC(=O)OC)c3ccccc3N2[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[nH]c2ccccc12 ZINC000299815897 KC Annotated Anodyne COC(=O)Cc1c([C@@H]2[C@H](CC(=O)OC)c3ccccc3N2[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[nH]c2ccccc12 ZINC000299815898 KC Annotated Anodyne COC(=O)Cc1c([C@@H]2[C@H](CC(=O)OC)c3ccccc3N2[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[nH]c2ccccc12 ZINC000299815899 KC Annotated Anodyne COC(=O)Cc1c([C@@H]2[C@H](CC(=O)OC)c3ccccc3N2[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[nH]c2ccccc12 ZINC000299815900 KC Annotated Anodyne CC1=C(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)C[C@H]2C1=CC[C@H]1[C@]3(C)C[C@@H](O)[C@H]([C@@](C)(O)C(=O)CCC(C)(C)O)[C@@]3(C)CC(=O)[C@@]21C ZINC000299816007 KC Annotated Mild CC1=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)C[C@H]2C1=CC[C@H]1[C@]3(C)C[C@@H](O)[C@H]([C@@](C)(O)C(=O)CCC(C)(C)O)[C@@]3(C)CC(=O)[C@@]21C ZINC000299816008 KC Annotated Mild CC(=O)N[C@H](C=O)[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)OCc1ccccc1)[C@@H](O)[C@H](O)COC(=O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 ZINC000299816116 KC Annotated Mild CC(=O)N[C@H](C=O)[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)OCc1ccccc1)[C@@H](O)[C@@H](O)COC(=O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 ZINC000299816117 KC Annotated Mild CC(=O)N[C@H](C=O)[C@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)OCc1ccccc1)[C@H](O)[C@@H](O)COC(=O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 ZINC000299816118 KC Annotated Mild COc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(-c2csc(N)n2)c(=O)n1C ZINC000299816252 KC Annotated Anodyne COc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(-c2csc(N)n2)c(=O)n1C ZINC000299816253 KC 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)NCCCNc1ccc([N+](=O)[O-])c2nc3ccccc3c(O)c12)C(N)=O ZINC000299816619 KC Annotated Bother CC(=O)N[C@H]1[C@H](OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCNc2ccc([N+](=O)[O-])c3nc4ccccc4c(O)c23)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000299816620 KC Annotated Bother C[C@@H]1NC(=O)[C@H]2Cc3ccc(O)c(c3)Oc3ccc(cc3)[C@H](O)[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C)NC1=O ZINC000299816900 KC Annotated Anodyne 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C[C@@H]1O[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@@]3(O)O[C@@H](C2)[C@H](C(=O)O)[C@@H](O)[C@@H]3F)[C@H](O)[C@@H](N)[C@@H]1O ZINC000299818344 KC Annotated Bother C[C@@H]1O[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@@]3(O)O[C@@H](C2)[C@H](C(=O)O)[C@@H](O)[C@@H]3F)[C@H](O)[C@@H](N)[C@H]1O ZINC000299818347 KC Annotated Bother C[C@@H]1O[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@@]3(O)O[C@@H](C2)[C@H](C(=O)O)[C@@H](O)[C@@H]3F)[C@H](O)[C@H](N)[C@@H]1O ZINC000299818350 KC Annotated Bother 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)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@H](C)[C@@H](O)[C@H]1C)[C@H](C(=O)O)[C@@H](O)[C@@H]2F ZINC000299818353 KC Annotated 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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]([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)[C@H](C)O ZINC000299844988 KC 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)[C@H](C)O ZINC000299844989 KC 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)[C@H](C)O ZINC000299844990 KC 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)[C@H](C)O ZINC000299844991 KC Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(=O)CC)[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@]1(CC[C@]4(O)C(=O)OC)[C@@H]32 ZINC000299845286 KC Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(=O)CC)[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@]1(CC[C@]4(O)C(=O)OC)[C@@H]32 ZINC000299845288 KC Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(=O)CC)[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@]1(CC[C@]4(O)C(=O)OC)[C@@H]32 ZINC000299845291 KC Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(=O)CC)[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@]1(CC[C@]4(O)C(=O)OC)[C@@H]32 ZINC000299845295 KC Annotated Anodyne 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@H](C)C(F)(F)F)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@H]2O ZINC000299845386 KC 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)CCOCC(OC(C)=O)OC(C)=O)[C@H](O)[C@@H](C)O1 ZINC000299845418 KC 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)CCOCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1 ZINC000299845419 KC 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)CCOCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000299845420 KC Annotated Clean CC1=C[C@@H]2O[C@@H]3C[C@H]4OC(=O)CCCC[C@H]([C@H](C)O)OC[C@H](O)[C@@]5(C)O[C@@H]5C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000299845439 KC Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@H]4OC(=O)CCCC[C@H]([C@H](C)O)OC[C@H](O)[C@]5(C)O[C@H]5C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000299845440 KC Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@H]4OC(=O)CCCC[C@H]([C@H](C)O)OC[C@H](O)[C@]5(C)O[C@@H]5C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000299845441 KC Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@H]4OC(=O)CCCC[C@H]([C@H](C)O)OC[C@H](O)[C@@]5(C)O[C@H]5C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@@]31CO1 ZINC000299845442 KC Annotated Anodyne CC(=O)O[C@H]1CO[C@@H](O[C@@H]2C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@]3(C)C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H]1O ZINC000299845948 KC Annotated Anodyne CC(C)(O)[C@@H]1CC[C@@H](C(=O)O[C@@H]2O[C@H](COC(=O)C3=CC[C@H](C(C)(C)O)CC3)[C@@H](O)[C@H](O)[C@H]2O)CC1 ZINC000299846006 KC 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]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@]56C[C@@]46CC[C@]23C)O1 ZINC000299846375 KC 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]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@]56C[C@@]46CC[C@]23C)O1 ZINC000299846377 KC 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]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@]56C[C@@]46CC[C@]23C)O1 ZINC000299846380 KC 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]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@]56C[C@@]46CC[C@]23C)O1 ZINC000299846382 KC Annotated Anodyne CCO[C@]12C[C@H](OC)[C@@]3(O)C[C@@H]([C@H]1[C@H]3O)[C@]13[C@@H](OC)C[C@@H](O)[C@@]4(COC)CN(CC)[C@@H]1[C@@H]2[C@H](OC)[C@@H]43 ZINC000299846482 KC Annotated Anodyne CCO[C@]12C[C@H](OC)[C@@]3(O)C[C@H]([C@H]1[C@H]3O)[C@]13[C@@H](OC)C[C@@H](O)[C@@]4(COC)CN(CC)[C@@H]1[C@@H]2[C@H](OC)[C@@H]43 ZINC000299846483 KC 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]2C[C@H](N)[C@H](O)[C@H](C)O2)[C@H](O)[C@@H](C)O1 ZINC000299846890 KC 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]2C[C@H](N)[C@H](O)[C@H](C)O2)[C@H](O)[C@H](C)O1 ZINC000299846893 KC 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]2C[C@H](N)[C@H](O)[C@H](C)O2)[C@@H](O)[C@H](C)O1 ZINC000299846897 KC 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]2C[C@H](N)[C@H](O)[C@H](C)O2)[C@@H](O)[C@@H](C)O1 ZINC000299846901 KC Annotated Clean CC1=C[C@@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@]56OCC[C@@]7(O[C@@H]7C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@@H]5O[C@H](O)[C@@H]6O ZINC000299847054 KC Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@]56OCC[C@@]7(O[C@@H]7C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@@H]5O[C@H](O)[C@H]6O ZINC000299847060 KC Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@]56OCC[C@@]7(O[C@@H]7C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@@H]5O[C@@H](O)[C@@H]6O ZINC000299847068 KC Annotated Anodyne CC1=C[C@@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@]56OCC[C@@]7(O[C@@H]7C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@@H]5O[C@@H](O)[C@H]6O ZINC000299847075 KC 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]2OC(=O)c1ccccc1 ZINC000299847114 KC Annotated Anodyne in-man NC(=O)C[C@@H]1NC(=O)[C@H](N)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2)[C@H](O)[C@H]2NC(=O)[C@@H](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC2=O ZINC000299847256 KC Annotated Anodyne NC(=O)C[C@@H]1NC(=O)[C@H](N)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2)[C@@H](O)[C@H]2NC(=O)[C@@H](NC(=O)[C@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC2=O ZINC000299847257 KC Annotated Anodyne NC(=O)C[C@@H]1NC(=O)[C@H](N)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2)[C@@H](O)[C@H]2NC(=O)[C@@H](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC2=O ZINC000299847258 KC Annotated Anodyne NC(=O)C[C@@H]1NC(=O)[C@H](N)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2)[C@H](O)[C@H]2NC(=O)[C@@H](NC(=O)[C@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC2=O ZINC000299847259 KC 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](N)[C@H](O)[C@H](C)O1 ZINC000299847396 KC Annotated Clean CN(CCBr)[P@@](=O)(OC[C@H]1O[C@@H]([C@H]2C=C(F)C(=O)NC2=O)C[C@@H]1O)On1nnc2ccccc21 ZINC000299847477 KC 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)On1nnc2ccccc21 ZINC000299847479 KC Annotated Reactive C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CF)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@H]1O ZINC000299847605 KC Annotated Clean C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CF)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@@H]1O ZINC000299847608 KC Annotated Clean C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CF)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O ZINC000299847610 KC 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]2[C@H](O[C@@H]3COC[C@@H](C#N)N32)[C@@H](C)O1 ZINC000299847615 KC Annotated Mild 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]2[C@H](O[C@@H]3COC[C@@H](C#N)N32)[C@H](C)O1 ZINC000299847617 KC Annotated Mild 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]2[C@H](O[C@@H]3COC[C@H](C#N)N32)[C@@H](C)O1 ZINC000299847619 KC Annotated Mild 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]2[C@H](O[C@@H]3COC[C@H](C#N)N32)[C@H](C)O1 ZINC000299847622 KC Annotated Mild COC[C@H](C#N)N[C@@H]1C[C@H](O[C@@H]2C[C@@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O ZINC000299847646 KC Annotated Mild COC[C@H](C#N)N[C@@H]1C[C@H](O[C@@H]2C[C@@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O ZINC000299847649 KC Annotated Mild COC[C@H](C#N)N[C@@H]1C[C@H](O[C@@H]2C[C@@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000299847651 KC Annotated Mild COC[C@H](C#N)N[C@@H]1C[C@H](O[C@@H]2C[C@@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O ZINC000299847653 KC Annotated Mild CC(=O)O[C@@H]1[C@H]2C(=C3[C@H](O)[C@H](O)[C@@H](c4ccoc4)[C@]3(C)[C@H]1OC(=O)[C@H](O)C(C)C)COC(=O)C[C@@H](OC(=O)[C@@H](O)C(C)C)[C@@]2(C)[C@@H](CC(=O)O)[C@](C)(O)CO ZINC000299847679 KC Annotated Anodyne CC(=O)O[C@@H]1[C@H]2C(=C3[C@H](O)[C@H](O)[C@@H](c4ccoc4)[C@]3(C)[C@H]1OC(=O)[C@H](O)C(C)C)COC(=O)C[C@@H](OC(=O)[C@H](O)C(C)C)[C@@]2(C)[C@@H](CC(=O)O)[C@](C)(O)CO ZINC000299847681 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3C[C@H](O)CC4=CC[C@H]5[C@@H]6C[C@@H]7O[C@@H](CC[C@@H](C)CO[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]5[C@]43C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000299848099 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3C[C@H](O)CC4=CC[C@H]5[C@@H]6C[C@@H]7O[C@H](CC[C@@H](C)CO[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]5[C@]43C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000299848104 KC 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](N2CCOCC2)[C@@H](O)[C@H](C)O1 ZINC000299848216 KC 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](N2CCOCC2)[C@H](O)[C@H](C)O1 ZINC000299848219 KC 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](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000299848222 KC 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](N2CCOCC2)[C@H](O)[C@@H](C)O1 ZINC000299848225 KC Annotated Clean C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[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/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2 ZINC000299848706 KC 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@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]3OC(=O)c1ccccc1)[C@H](OC)C[C@H]2O ZINC000299848786 KC 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]2OC(=O)c1ccccc1 ZINC000299848790 KC 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@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]3OC(=O)c1ccccc1)[C@H](OC)C[C@H]2O ZINC000299848794 KC 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](NCCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000299848946 KC 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](NCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1 ZINC000299848947 KC 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](NCCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@@H](C)O1 ZINC000299848948 KC 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](NCCOCC(OC(C)=O)OC(C)=O)[C@H](O)[C@@H](C)O1 ZINC000299849089 KC 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](NCCOCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1 ZINC000299849091 KC 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](NCCOCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000299849092 KC 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](N2CCOC[C@@H]2C#N)[C@H](O)[C@H](C)O1 ZINC000299849125 KC 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](N2CCOC[C@@H]2C#N)[C@H](O)[C@@H](C)O1 ZINC000299849127 KC 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@H](O)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O ZINC000299849490 KC 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@@H](O)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O ZINC000299849491 KC 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@@H](O)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O ZINC000299849492 KC 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@H](O)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O ZINC000299849493 KC Annotated Anodyne Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC1 ZINC000299851181 KC Annotated Bother Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC1 ZINC000299851182 KC Annotated Bother CCc1cc2c(cc1[C@H](C)O)C[C@@H](NC[C@H](O)c1ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3nc(O)ccc13)C2 ZINC000299851229 KC Annotated Anodyne CCc1cc2c(cc1[C@@H](C)O)C[C@@H](NC[C@H](O)c1ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3nc(O)ccc13)C2 ZINC000299851230 KC Annotated Anodyne CCc1cc2c(cc1[C@@H](C)O)C[C@H](NC[C@H](O)c1ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3nc(O)ccc13)C2 ZINC000299851231 KC Annotated Anodyne CCc1cc2c(cc1[C@H](C)O)C[C@H](NC[C@H](O)c1ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3nc(O)ccc13)C2 ZINC000299851232 KC Annotated Anodyne CC(=O)N[C@@H]1[C@@H](N)[C@@H](F)[C@](F)(C(=O)OCCCCCOC(=O)c2ccc3ccccc3c2O)O[C@H]1[C@H](O)[C@H](O)CO ZINC000299852616 KC Annotated Anodyne CC(=O)C[C@H](c1ccccc1)c1c(O)c2cccc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2oc1=O ZINC000299852970 KC Annotated Anodyne COc1ccc2nc(COc3ccc(C[C@H](SC(=O)N[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(=O)O)cc3)n(C)c2c1 ZINC000299853027 KC Annotated Anodyne COc1ccc2nc(COc3ccc(C[C@@H](SC(=O)N[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(=O)O)cc3)n(C)c2c1 ZINC000299853028 KC Annotated Anodyne CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O ZINC000299853200 KC Annotated Anodyne Nc1nc(CC(=O)Nc2ccc(CCN(C[C@H](O)c3ccccc3)C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cs1 ZINC000299853252 KC Annotated Anodyne Nc1nc(CC(=O)Nc2ccc(CCN(CC(=O)c3ccccc3)C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cs1 ZINC000299853417 KC Annotated Anodyne CCCCC1(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O ZINC000299853994 KC Annotated Clean CCCCC1(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O ZINC000299853995 KC Annotated Clean Cn1c(COc2ccc(C[C@H](SC(=O)N[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)O)cc2)nc2ccc(O)cc21 ZINC000299854101 KC Annotated Anodyne Cn1c(COc2ccc(C[C@@H](SC(=O)N[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)O)cc2)nc2ccc(O)cc21 ZINC000299854102 KC Annotated Anodyne COc1ccc2nc(COc3ccc(C[C@@H]4SC(=O)N([C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C4=O)cc3)n(C)c2c1 ZINC000299854208 KC Annotated Anodyne COc1ccc2nc(COc3ccc(C[C@H]4SC(=O)N([C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C4=O)cc3)n(C)c2c1 ZINC000299854209 KC Annotated Anodyne CC(=O)C[C@H](c1ccccc1)c1c(O)c2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc2oc1=O ZINC000299854253 KC Annotated Anodyne CC(=O)C[C@H](c1ccccc1)c1c(O)c2cc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc2oc1=O ZINC000299854254 KC Annotated Anodyne Cn1c(COc2ccc(C[C@H]3SC(=O)N([C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C3=O)cc2)nc2ccc(O)cc21 ZINC000299854438 KC Annotated Anodyne Cn1c(COc2ccc(C[C@@H]3SC(=O)N([C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C3=O)cc2)nc2ccc(O)cc21 ZINC000299854439 KC Annotated Anodyne COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2OC)O[C@H](c2cccc(OC)c2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299856544 KC Annotated Anodyne COC(=O)[C@H]1O[C@@H](Oc2ccccc2[C@@H]2CC(=O)c3c(O)cc(OC)c(OC)c3O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299857603 KC Annotated Anodyne CCCCC[C@H](O)c1c(O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O ZINC000299857629 KC Annotated Clean CS(=O)(=O)N1CCN(C(=O)CNc2nc(-c3cc(C(N)=O)cc(C(F)(F)F)c3)nc(N3CCOCC3)n2)CC1 ZINC000299858183 KC Annotated Anodyne C=C1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000299858774 KC Annotated Mild CCCCC[C@H](O)CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)O[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000299858882 KC Annotated Anodyne CCCCC[C@H](O)CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000299858883 KC Annotated Anodyne CCC[C@H](O)CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2O)O[C@@H](C)[C@@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000299863069 KC Annotated Anodyne CCC[C@H](O)CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000299863070 KC Annotated Anodyne O=C(NCCCOCCOCCOCCCNC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O ZINC000299864309 KC Annotated Clean O=C(NCCN(CCNC(=O)c1cc(O)c(O)c(O)c1)C(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000299864545 KC Annotated Clean CCCCC[C@H](O[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O 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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@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]3OC(=O)c1ccccc1)[C@H](OC)C[C@H]2O ZINC000299872546 KC Annotated Anodyne in-man 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)[C@H](C)O ZINC000299873023 KC 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@]12O)[C@]4(C)CC[C@H]5OC(=O)[C@](C)(O)[C@H](C)O ZINC000299873024 KC 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@]12O)[C@]4(C)CC[C@H]5OC(=O)[C@](C)(O)[C@H](C)O ZINC000299873025 KC 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@]12O)[C@]4(C)CC[C@H]5OC(=O)[C@](C)(O)[C@H](C)O ZINC000299873026 KC Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]2[C@@H](C(C)=O)[C@@]2(OCO[C@@]25C[C@@H](OC)[C@H]2C[C@]3(O)[C@@]5(O)[C@H]2OC)[C@@H]14 ZINC000299878015 KC Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]2[C@@H](C(C)=O)[C@@]2(OCO[C@@]25C[C@@H](OC)[C@H]2C[C@@]3(O)[C@@]5(O)[C@H]2OC)[C@@H]14 ZINC000299878016 KC Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]2[C@H](C(C)=O)[C@@]2(OCO[C@@]25C[C@@H](OC)[C@H]2C[C@@]3(O)[C@@]5(O)[C@H]2OC)[C@@H]14 ZINC000299878017 KC Annotated Anodyne CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]2[C@H](C(C)=O)[C@@]2(OCO[C@@]25C[C@@H](OC)[C@H]2C[C@]3(O)[C@@]5(O)[C@H]2OC)[C@@H]14 ZINC000299878018 KC 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)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@@]2(C)[C@@]31CO1 ZINC000299878407 KC 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)[C@H](O)C[C@]4(COC(=O)[C@@H]1O)[C@@]2(C)[C@@]31CO1 ZINC000299878408 KC 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)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@@]2(C)[C@]31CO1 ZINC000299878409 KC 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)[C@H](O)C[C@]4(COC(=O)[C@@H]1O)[C@@]2(C)[C@]31CO1 ZINC000299878410 KC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@H](O)[C@H](O)C[C@]3(O)C[C@H](O)[C@H](C(=O)O)[C@@H](C2)O3)[C@H](O)[C@@H](N)[C@H]1O ZINC000299885555 KC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@H](O)[C@H](O)C[C@]3(O)C[C@H](O)[C@H](C(=O)O)[C@@H](C2)O3)[C@H](O)[C@H](N)[C@@H]1O ZINC000299885556 KC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@H](O)[C@H](O)C[C@]3(O)C[C@H](O)[C@H](C(=O)O)[C@@H](C2)O3)[C@H](O)[C@@H](N)[C@@H]1O ZINC000299885557 KC Annotated Anodyne C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@H](O)[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/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2 ZINC000299885558 KC Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(CO)=NNC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 ZINC000301054881 KC Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(CO)=NNC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000301054882 KC Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(CO)=NNC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 ZINC000301054883 KC Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(CO)=NNC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000301054884 KC Annotated Reactive Cc1ncc(C[n+]2c([C@@H](O)CCC(=O)O)sc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(N)n1 ZINC000030725622 KC Annotated Anodyne in-man endogenous Cc1ncc(C[n+]2c([C@H](O)CCC(=O)O)sc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(N)n1 ZINC000030725630 KC Annotated Anodyne in-man endogenous 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=C1O[C@@H]2C ZINC000030729561 KC Annotated Anodyne in-vitro 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)CO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000030731635 KC Annotated Mild in-vitro C=C(C)[C@@H]1NC(=O)[C@H](NC)[C@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C\C(=O)O)C(=O)O)=C(\C)CC)NC1=O ZINC000306146298 KC Annotated Mild C=C(C)[C@@H]1NC(=O)[C@H](NC)[C@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C\C(=O)O)C(=O)O)=C(/C)CC)NC1=O ZINC000306146299 KC Annotated Mild C=C(C)[C@@H]1NC(=O)[C@H](NC)[C@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(/C)CC)NC1=O ZINC000306146300 KC Annotated Mild CC(=O)Nc1cc(S(=O)(=O)O)cc2c1C(=O)C(=NNc1cc(S(=O)(=O)CCOS(=O)(=O)O)ccc1O)C(S(=O)(=O)O)=C2 ZINC000306146970 KC Annotated Mild O=S(=O)(O)Oc1cc2c(ccn2S(=O)(=O)O)cc1Oc1c(O)c(OS(=O)(=O)O)cc2c1ccn2S(=O)(=O)O ZINC000031706849 KC 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@H]24 ZINC000031720220 KC 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@@H]42 ZINC000031720222 KC Annotated Mild CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C ZINC000031819171 KC Annotated Mild CSc1nc(N[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C ZINC000031819175 KC Annotated Mild N#C[C@](N)(C(=O)C(=O)NCCCNC(=O)C(=O)[C@@](N)(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000031829812 KC Annotated Mild N#C[C@@](N)(C(=O)C(=O)NCCCNC(=O)C(=O)[C@](N)(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000031829813 KC Annotated Mild CC(C)[C@@H]1NC(=O)[C@H](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)OC1=O ZINC000031840605 KC Annotated Anodyne COc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(-c2csc(N)n2)c(=O)n1C ZINC000031841176 KC Annotated Anodyne COc1nc(N[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(-c2csc(N)n2)c(=O)n1C ZINC000031841178 KC Annotated Anodyne COC(=O)c1cc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(SC)c1C(=O)OC ZINC000031896978 KC Annotated Anodyne COC(=O)c1cc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(SC)c1C(=O)OC ZINC000031896983 KC Annotated Anodyne COC(=O)c1cc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(SC)c1C(=O)OC ZINC000031896987 KC Annotated Anodyne COC(=O)c1cc(N[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(SC)c1C(=O)OC ZINC000031896990 KC Annotated Anodyne COC(=O)CN1C(=O)[C@@]2(C(=O)OC)O[C@]1(c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000031898892 KC Annotated Bother O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)c2)C1 ZINC000033861464 KC 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](N)[C@@H](O)[C@@H](C)O1 ZINC000033913337 KC 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](O)[C@@H]1O ZINC000034801812 KC 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](O)[C@@H]1O ZINC000034801813 KC 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](O)[C@@H]1O ZINC000034801814 KC 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](O)[C@@H]1O ZINC000034801815 KC Annotated Clean CO[C@@H]1[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(ccc(N(C)C)c3O)C4=O)C(=O)[C@@](C)(O)[C@H]2OC)O[C@H](C)[C@H](O)[C@@H]1O ZINC000034801816 KC Annotated Clean CO[C@@H]1[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(ccc(N(C)C)c3O)C4=O)C(=O)[C@@](C)(O)[C@H]2OC)O[C@@H](C)[C@H](O)[C@@H]1O ZINC000034801817 KC Annotated Clean CO[C@@H]1[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(ccc(N(C)C)c3O)C4=O)C(=O)[C@@](C)(O)[C@H]2OC)O[C@H](C)[C@@H](O)[C@@H]1O ZINC000034801818 KC Annotated Clean CO[C@@H]1[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(ccc(N(C)C)c3O)C4=O)C(=O)[C@@](C)(O)[C@H]2OC)O[C@@H](C)[C@@H](O)[C@@H]1O ZINC000034801819 KC 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](O)[C@@H]1O ZINC000034801820 KC 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](O)[C@@H]1O ZINC000034801821 KC 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](O)[C@@H]1O ZINC000034801822 KC 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](O)[C@@H]1O ZINC000034801823 KC Annotated Clean CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1COC/C=C/CSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1 ZINC000034802592 KC Annotated Anodyne CS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 ZINC000034843799 KC Annotated Anodyne Nc1nc(/C(=N/O[C@H](C(=O)O)c2ccc(O)c(O)c2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1 ZINC000003913943 KC Annotated Mild in-man NC1=NC(=O)[C@H]([C@@H]2[C@@H](c3cnc(N)[nH]3)[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c[nH]2)N1 ZINC000003914173 KC Annotated Anodyne NC1=NC(=O)[C@@H]([C@@H]2[C@@H](c3cnc(N)[nH]3)[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c[nH]2)N1 ZINC000003914232 KC Annotated Anodyne CN[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C ZINC000003914255 KC Annotated Clean in-vitro Cc1ccc2oc(=O)c3c(O)c4cccc(O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)c4c4oc(=O)c1c2c34 ZINC000003915257 KC Annotated Bother in-vitro COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(CCO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000003921098 KC Annotated Clean NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCC[N+](=O)[O-] ZINC000003923874 KC Annotated Bother 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]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)[C@H]3O)C2=O ZINC000003925430 KC Annotated Clean 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](NC(=O)[C@@H](N)CC(C)C)[C@H](O)[C@H](C)O1 ZINC000003925959 KC Annotated Clean C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@H](N)[C@@H]1O ZINC000003930323 KC Annotated Clean in-vitro C[N+]1(CC2=C(C(=O)O)N3C(=O)[C@@H](NC=O)[C@H]3SC2)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1 ZINC000003934407 KC Annotated Bother 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)CO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000003935005 KC Annotated Mild in-vitro C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@@H](CO)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000003935006 KC Annotated Mild in-vitro CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000003935602 KC Annotated Clean C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(N)=O)(CC5)CC6)cc3C4=O)C[C@H]12 ZINC000003946583 KC Annotated Mild CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(=O)c5c(N)c(=O)c6ccc(C)c7c(=O)oc(c-5c67)c34)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H]1O ZINC000003946668 KC Annotated Bother CO[C@]12CC(=O)O[C@]13C(=O)c1c(cc4cc(O)c5c(c4c1O)CN(C)C5=O)C(=O)[C@]3(O[C@H]1CC[C@H](O)[C@H](C)O1)CO2 ZINC000003951607 KC Annotated Clean in-vitro COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1Oc1c(Cl)c(C)c(Cl)c2c1C(=O)[C@@]1(O2)C(OC)=CC(=O)C=C1C(=O)OC ZINC000003959308 KC Annotated Mild C[C@H]1C(CN2c3ccc(C[N+]45CC[N+](CC(N)=O)(CC4)CC5)c4cccc(c34)S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000003960065 KC Annotated Mild C[C@H]1C(CN2c3cccc4c(C[N+]56CC[N+](CC(N)=O)(CC5)CC6)ccc(c34)S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000003960069 KC Annotated Mild C[C@H]1C(CN2c3cccc4c(CC[N+]56CC[N+](CC(N)=O)(CC5)CC6)ccc(c34)S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000003960070 KC Annotated Mild CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)CCc2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000003975719 KC Annotated Anodyne CCC(=O)OC1=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)CC)[C@H]4[C@]5(C(=O)OC)OC[C@@]43[C@H]([C@@H](O)[C@@H]5O)[C@@]2(C)CC1=O ZINC000003979093 KC Annotated Mild CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1O[C@H](/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](O)[C@H]1O ZINC000003985781 KC Annotated Anodyne CCOC(=O)OC1=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)OCC)[C@H]4[C@]5(C(=O)OC)OC[C@@]43[C@H]([C@@H](O)[C@@H]5O)[C@@]2(C)CC1=O ZINC000003990485 KC Annotated Mild COC(=O)OC1=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)OC)[C@H]4[C@]5(C(=O)OC)OC[C@@]43[C@H]([C@@H](O)[C@@H]5O)[C@@]2(C)CC1=O ZINC000003990486 KC Annotated Mild C=C1C[C@@]2(O)[C@@](C)(C(=O)C(=O)[C@@]3(O)C(C)(C)C(=O)CC[C@@]32C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C ZINC000035985810 KC Annotated Mild O=C(CS)NCCCCCCNC(=O)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1cccc(OCCO)c1 ZINC000036376862 KC Annotated Mild CCCCS(=O)(=O)N1C2=NC3=C(C(=O)N(CCOC)C3=O)[C@@H]3N(C)c4ccccc4[C@]23C[C@H]1CO ZINC000036381841 KC Annotated Anodyne CCN(CC)C(=O)N1CCN([N+](=O)NOc2cc(ON[N+](=O)N(CC)CC)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377812597 KC Annotated Bother CCOC(=O)N1CCN([N+](=O)NOc2cc(ON[N+](=O)N(CC)CC)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377813068 KC Annotated Bother CCN(CC)C(=O)N1CCN([N+](=O)NOc2cc(ON[N+](=O)N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377813153 KC Annotated Bother CCCOC(=O)N1CCN([N+](=O)NOc2cc(ON[N+](=O)N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377814541 KC Annotated Bother CCOC(=O)N1CCN([N+](=O)NOc2cc(ON[N+](=O)N3CCN(C(=O)N(CC)CC)CC3)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377814552 KC Annotated Bother 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]12)c1csc(N)n1)C(=O)O ZINC000377819927 KC Annotated Mild Cc1c2ccn(C)cc2c(C)c2c3c(nc12)C=CC(=O)[C@@]31O[C@@H]2[C@@H](CO[C@H]3[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)O[C@@H](n3cnc4c(S)nc(N)nc43)[C@@H]2O1 ZINC000377819990 KC Annotated Mild Cc1c2ccn(C)cc2c(C)c2c3c(nc12)C=CC(=O)[C@@]31O[C@@H]2[C@@H](CO[C@H]3[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)O[C@@H](n3cnc4c(S)nc(N)nc43)[C@@H]2O1 ZINC000377819991 KC Annotated Mild Cc1c2ccn(C)cc2c(C)c2c3c(nc12)C=CC(=O)[C@@]31O[C@@H]2[C@@H](CO[C@H]3[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)O[C@@H](n3cnc4c(S)nc(N)nc43)[C@@H]2O1 ZINC000377819992 KC Annotated Mild Cc1c2ccn(C)cc2c(C)c2c3c(nc12)C=CC(=O)[C@@]31O[C@@H]2[C@@H](CO[C@@H]3[C@H](O)[C@H](O)[C@H](O)[C@H]3CO)O[C@@H](n3cnc4c(S)nc(N)nc43)[C@@H]2O1 ZINC000377819993 KC Annotated Mild CCCC[S@@+](N)(=O)CC[C@@H](NC(O)=C1C=CC(=NCc2cnc3nc(N)nc(O)c3n2)C=C1)C(=O)O ZINC000377836292 KC Annotated Mild CCCC[S@+](N)(=O)CC[C@H](NC(O)=C1C=CC(=NCc2cnc3nc(N)nc(O)c3n2)C=C1)C(=O)O ZINC000377836293 KC Annotated Mild CCCC[S@@+](N)(=O)CC[C@H](NC(O)=C1C=CC(=NCc2cnc3nc(N)nc(O)c3n2)C=C1)C(=O)O ZINC000377836294 KC Annotated Mild CCCC[S@+](N)(=O)CC[C@@H](NC(O)=C1C=CC(=NCc2cnc3nc(N)nc(O)c3n2)C=C1)C(=O)O ZINC000377836295 KC Annotated Mild CN1CC(=NC(=O)c2cccc(C(=O)NC3=CN(C)/C(=C(/O)N=C4C=C(C(=O)NCCC(=N)N)C=[N+]4C)C3)c2)C=C1C(=O)Nc1cc(C(=O)NCCC(=N)N)cn1C ZINC000377844309 KC Annotated Mild CCOC(=O)N1CCN([N+](=O)NOc2cc(ON[N+](=O)N3CCN(C(=O)OCC)CC3)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377848881 KC Annotated Bother CCC[S@+](N)(=O)CC[C@@H](NC(O)=C1C=CC(=NCc2cnc3nc(N)nc(O)c3n2)C=C1)C(=O)O ZINC000377848886 KC Annotated Mild CCC[S@+](N)(=O)CC[C@H](NC(O)=C1C=CC(=NCc2cnc3nc(N)nc(O)c3n2)C=C1)C(=O)O ZINC000377848887 KC Annotated Mild CCC[S@@+](N)(=O)CC[C@H](NC(O)=C1C=CC(=NCc2cnc3nc(N)nc(O)c3n2)C=C1)C(=O)O ZINC000377848888 KC Annotated Mild CCC[S@@+](N)(=O)CC[C@@H](NC(O)=C1C=CC(=NCc2cnc3nc(N)nc(O)c3n2)C=C1)C(=O)O ZINC000377848889 KC 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)N2CCNC2=O)C3=N1 ZINC000038142216 KC Annotated Clean COCCN1C(=O)C2=C(C1=O)[C@@H]1N(C)c3ccccc3[C@@]13C[C@@H](CO)N(S(=O)(=O)c1ccc(OC)cc1)C3=N2 ZINC000038142304 KC Annotated Anodyne COCCN1C(=O)C2=C(C1=O)[C@H]1N(C)c3ccccc3[C@@]13C[C@@H](CO)N(S(=O)(=O)c1ccc(OC)cc1)C3=N2 ZINC000038142305 KC Annotated Anodyne CCCCS(=O)(=O)N1C2=NC3=C(C(=O)N(CCOC)C3=O)[C@H]3N(C)c4ccccc4[C@]23C[C@H]1CO ZINC000038142314 KC Annotated Anodyne C=C1C[C@H](O)[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](O)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H]3O)C[C@H]12 ZINC000038143749 KC Annotated Mild C=C1C[C@@H](O)[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](O)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H]3O)C[C@H]12 ZINC000038143750 KC Annotated Mild C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@H]1C[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H]3O)C(=C)[C@@H]12 ZINC000038143751 KC Annotated Mild C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)CC(=C)[C@H]1C[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H]3O)C(=C)[C@@H]12 ZINC000038143752 KC Annotated Mild CN(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCN)[C@@H](c3cccc(OCCO)c3)N2C1=O ZINC000038144501 KC Annotated Anodyne COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](/C=C/c1ccccc1)N1C(=O)CN(CCO)C(=O)[C@@]21Cc1ccccc1 ZINC000038145437 KC Annotated Anodyne COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C1CC1)N1C(=O)CN(Cc3ccccn3)C(=O)[C@@]21Cc1ccccc1 ZINC000038145438 KC Annotated Anodyne CC(=O)OC[C@H]1O[C@H](CCO/N=C2/[C@H]3CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@H]3[C@H](O)[C@@H]3O[C@H]23)C=C[C@@H]1OC(C)=O ZINC000038149135 KC Annotated Mild C[C@@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)NC2C3CC4CC(C3)CC2C4)C1=O ZINC000038150721 KC Annotated Anodyne C[C@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)NC2C3CC4CC(C3)CC2C4)C1=O ZINC000038150722 KC Annotated Anodyne NCCC[C@@H]1NC(=O)N(c2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)c2)C1=O ZINC000038150726 KC Annotated Anodyne CN(C)P(=O)(N(C)C)N1CCN(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)[C@@H](C(=O)NO)C1 ZINC000038154158 KC Annotated Reactive C=C(CO)C(=O)O[C@H]1C[C@@]2(C)OC(=O)[C@H](CC)[C@]2(O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 ZINC000038662404 KC Annotated Mild NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCC=O ZINC000039036929 KC Annotated Mild CCCCCC[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 ZINC000004095699 KC Annotated Anodyne in-vitro metabolite CCCCCC[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 ZINC000004095700 KC Annotated Anodyne in-vitro metabolite CCCCCC[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 ZINC000004095701 KC Annotated Anodyne in-vitro metabolite CCCCCC[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 ZINC000004095702 KC Annotated Anodyne in-vitro metabolite CN[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C ZINC000004097275 KC 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]1O[C@H](C)[C@H](N)[C@H](O)[C@H]1O)[C@H]3O)C2=O ZINC000004097276 KC 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]1O[C@H](C)[C@H](N)[C@H](O)[C@H]1O)[C@H]3O)C2=O ZINC000004097277 KC 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]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)[C@H]3O)C2=O ZINC000004097278 KC Annotated Clean in-vitro C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)[C@@H]12 ZINC000004098145 KC Annotated Mild in-vitro CO[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 ZINC000004216845 KC Annotated Clean in-man O=C(O)[C@@H]1CCCN1/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCC[C@H]2C(=O)O)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000040379504 KC Annotated Clean C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OCCCNc4nc(N)nc(N)n4)cn1c23 ZINC000040393531 KC Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OCCCNc4nc(N)nc(N)n4)cn1c23 ZINC000040393532 KC Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](n2cc([C@@H]3C(C#N)=C(N)OC4=C3C(=O)CCC4)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000040568424 KC Annotated Reactive CC(=O)OC[C@H]1O[C@@H](n2cc([C@H]3C(C#N)=C(N)OC4=C3C(=O)CCC4)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000040568426 KC Annotated Reactive N[C@H]1C[C@@H](N)CN(c2nc(N3C[C@@H](N)C[C@@H](N)C3)nc(N3CCc4cc(Br)ccc43)n2)C1 ZINC000040576731 KC Annotated Anodyne C[C@H]1C[C@H](O)N(CCCC2OCC3(CO2)COC(CCCN2C(=S)N[C@@H](C)C[C@H]2O)OC3)C(=S)N1 ZINC000040602338 KC 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)CO1 ZINC000040640456 KC Annotated Clean CCN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@@]2(C)[C@@H](O3)[C@@H](NC(=O)[C@H](N)CCCN=C(N)N)CC[C@@]12O ZINC000040676815 KC Annotated Mild CC(=O)OC[C@H]1O[C@@H](n2cc([C@@H]3C(C#N)=C(N)OC4=C3C(=O)C[C@H](C)C4)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000040766801 KC Annotated Reactive CC(=O)OC[C@H]1O[C@@H](n2cc([C@@H]3C(C#N)=C(N)OC4=C3C(=O)C[C@@H](C)C4)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000040766804 KC Annotated Reactive CC(=O)OC[C@H]1O[C@@H](n2cc([C@H]3C(C#N)=C(N)OC4=C3C(=O)C[C@H](C)C4)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000040766807 KC Annotated Reactive CC(=O)OC[C@H]1O[C@@H](n2cc([C@H]3C(C#N)=C(N)OC4=C3C(=O)C[C@@H](C)C4)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000040766810 KC Annotated Reactive CN1[C@H]2C[C@@H](C(=O)O)[C@@H]1[C@@H]1Cc3c(O)c(SCCO)c(SCCO)c(O)c3[C@H](CO)N1[C@@H]2C#N ZINC000040801136 KC Annotated Mild CCN(CC)c1nc(C)c2nc(SCC(=O)NCCCNC(=N)N)n(CCCn3cncn3)c2n1 ZINC000040836681 KC Annotated Anodyne CCN(CC)c1nc(C)c2nc(SCC(=O)NCCNC(=N)N)n(CCCN3CCOCC3)c2n1 ZINC000040864024 KC Annotated Anodyne CCN(CC)c1nc(C)c2nc(SCC(=O)NCCCNC(=N)N)n(CCCN3CCOCC3)c2n1 ZINC000040864026 KC Annotated Anodyne CC1=C2[C@@]3(CC1)[C@@H](O)[C@H]1[C@](O)(CO)[C@@H](OC(=O)c4ccccc4)C[C@H](O)[C@@]1(C)[C@]2(O)C(=O)OC3(C)C ZINC000040865367 KC Annotated Anodyne CC1=C2[C@@]3(CC1)[C@@H](O)[C@@H]1[C@](O)(CO)[C@@H](OC(=O)c4ccccc4)C[C@H](O)[C@@]1(C)[C@]2(O)C(=O)OC3(C)C ZINC000040865368 KC Annotated Anodyne C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCNc4nc(N)nc(N)n4)cn1c23 ZINC000040866191 KC Annotated Anodyne C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCNc4nc(N)nc(N)n4)cn1c23 ZINC000040866193 KC Annotated Anodyne CCN(CC)c1nc(C)c2nc(SCC(=O)NCCN)n(CCNc3nc(N)nc4[nH]cnc34)c2n1 ZINC000040873206 KC Annotated Anodyne CCN(CC)c1nc(C)c2nc(SCC(=O)NCCCN)n(CCNc3nc(N)nc4[nH]cnc34)c2n1 ZINC000040873208 KC 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](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000410428645 KC Annotated Clean 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](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000410428646 KC Annotated Clean in-man CC(=O)N[C@@H](CCCN(O)C(=O)/C=C(/C)CCO)C(=O)OCC/C(C)=C\C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O ZINC000410428660 KC Annotated Anodyne CC(=O)N[C@@H](CCCN(O)C(=O)/C=C(/C)CCO)C(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O ZINC000410428661 KC Annotated Anodyne CC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCC/C(C)=C\C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O ZINC000410428662 KC Annotated Anodyne CCN[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 ZINC000042804449 KC Annotated Clean 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](O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000042805007 KC Annotated Anodyne C[C@@H]1C[C@@H]([C@H](O)[C@H](C)[C@H]2[C@@H](O)[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 ZINC000042805122 KC 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](O)[C@@H]([C@H](C#N)N31)N4C)C(=O)C(C)=C(OC)C2=O ZINC000042805382 KC Annotated Mild CN[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 ZINC000042806961 KC Annotated Clean COC(=O)[C@@H]1c2cc3c(c(O)c2CC[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 ZINC000042808008 KC Annotated Clean COc1ccc(C(=O)Nc2nc3ccccc3n2CC(=O)NNC(=S)N[C@@H]2OC[C@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000042808704 KC Annotated Reactive CC1=C[C@@H]([C@H]2O[C@]34[C@@H](O)C[C@]5(O)C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7C[C@@H](O)[C@H]5[C@@]35O[C@H]5C[C@@H]4[C@@H]2C)OC1=O ZINC000042808709 KC Annotated Anodyne CC1=C[C@H]([C@H]2O[C@]34[C@@H](O)C[C@]5(O)C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7C[C@@H](O)[C@H]5[C@@]35O[C@H]5C[C@@H]4[C@@H]2C)OC1=O ZINC000042808714 KC Annotated Anodyne O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@H]3CC=C(C(=O)O)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000042808798 KC Annotated Anodyne O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000042834098 KC Annotated Clean in-vitro biogenic 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]3[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O ZINC000042834125 KC Annotated Anodyne CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@]3(O)C(=O)OC[C@@]123 ZINC000042834299 KC Annotated Anodyne CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@]3(O)C(=O)OC[C@@]123 ZINC000042834301 KC Annotated Anodyne C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@]2(OC(C)=O)[C@H]3[C@@H](C)[C@@H](OC(C)=O)[C@@H]4O[C@@H]4[C@]3(C)[C@]2(O)[C@@H]2O[C@H]12 ZINC000042834660 KC Annotated Reactive COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)C(=O)[C@@H](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 ZINC000042835518 KC 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]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C ZINC000042835585 KC Annotated Mild COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](OC)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 ZINC000042835607 KC Annotated Clean COC(=O)NCC(=O)CCNC(=O)C1=NO[C@]2(C=C(Br)C(OC)=C(Br)[C@@H]2O)C1 ZINC000042835789 KC Annotated Anodyne C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCCNC(=O)COc1ccc(C2=[N+]([O-])C(C)(C)C(C)(C)N2O)cc1)C(=O)O ZINC000042835845 KC 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@]5(C)O)[C@@H]1[C@@H]23)O4 ZINC000042850725 KC Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C2=C(C)[C@@H](O)C[C@]21C(C)(C)O ZINC000042851474 KC Annotated Anodyne in-vitro biogenic 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@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O ZINC000042851840 KC 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]4C[C@@H]2O[C@@]23CC=CC(=O)[C@]13C ZINC000042851964 KC Annotated Mild CC(=O)O[C@H]1C[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]2[C@@H]1CO ZINC000042852282 KC Annotated Anodyne in-vitro biogenic CCOC(=O)COc1c2c(cc3c1C(=O)N[C@@H]1C3=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OCO2 ZINC000042876439 KC Annotated Anodyne CC(C)c1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2o1 ZINC000042876774 KC Annotated Clean 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](O)[C@](C)(O)CC[C@H](OC(C)=O)[C@@]12C ZINC000042877838 KC Annotated Anodyne CC(C)(C)C(=O)OCOP(=O)(CO[C@H](CO)Cn1cnc(N)nc1=O)OCOC(=O)C(C)(C)C ZINC000042877942 KC Annotated Anodyne CC(C)(C)C(=O)OCOP(=O)(CO[C@@H](CO)Cn1cnc(N)nc1=O)OCOC(=O)C(C)(C)C ZINC000042877945 KC Annotated Anodyne CC(C)(O)[C@H]1CC=C(C(=O)OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@@](C)(O)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)CC1 ZINC000042878386 KC Annotated Anodyne CC(C)(O)[C@H]1CC=C(C(=O)OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@](C)(O)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)CC1 ZINC000042878390 KC Annotated Anodyne COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)OCC(=O)NC(P(=O)(O)O)P(=O)(O)O)cn(C3CC3)c12 ZINC000042891065 KC Annotated Anodyne COc1c(N2CCN[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)OCC(=O)NC(P(=O)(O)O)P(=O)(O)O)cn(C3CC3)c12 ZINC000042891070 KC Annotated Anodyne CC(C)C[C@]1(O)C(=O)C(C)(C)C(=O)C(C)(C)[C@@H]1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000042891430 KC Annotated Clean COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)OCC(=O)N(C)C(P(=O)(O)O)P(=O)(O)O)cn(C3CC3)c12 ZINC000042891981 KC Annotated Anodyne COc1c(N2CCN[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)OCC(=O)N(C)C(P(=O)(O)O)P(=O)(O)O)cn(C3CC3)c12 ZINC000042891988 KC Annotated Anodyne CCCNC(=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)c1ccccc1C3=O ZINC000042965267 KC Annotated Clean CCOC(=O)CSC1=C(SCC(=O)OCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@H](C#N)N3[C@H]2CO)N4C)C1=O ZINC000043100573 KC Annotated Mild CCOC(=O)CSC1=C(SCC(=O)OCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@@H](C#N)N3[C@H]2CO)N4C)C1=O ZINC000043100577 KC Annotated Mild C[C@H]1CN2CCC[C@H]2C(=O)N[C@H](C(=O)ON)CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1 ZINC000043450481 KC Annotated Reactive COc1c(N[C@@H]2C[C@H](O[C@H]3C[C@](O)(C(C)=O)Cc4c(O)c5c(c(O)c43)C(=O)c3c(O)cccc3C5=O)O[C@H](C)[C@@H]2O)c(=O)c1=O ZINC000043463166 KC Annotated Clean COc1c(N[C@@H]2C[C@H](O[C@H]3C[C@](O)(C(C)=O)Cc4c(O)c5c(c(O)c43)C(=O)c3c(O)cccc3C5=O)O[C@H](C)[C@H]2O)c(=O)c1=O ZINC000043463168 KC Annotated Clean COc1c(N[C@@H]2C[C@H](O[C@H]3C[C@](O)(C(C)=O)Cc4c(O)c5c(c(O)c43)C(=O)c3c(O)cccc3C5=O)O[C@@H](C)[C@H]2O)c(=O)c1=O ZINC000043463170 KC 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(C)=O)N3[C@@H](O)[C@H](C2)N1C ZINC000043524254 KC 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]2NCO[C@@H]2[C@H](C)O1 ZINC000043543912 KC Annotated Clean N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc5[nH]cnc5c4)c(O)c3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000043543956 KC Annotated Anodyne CC1=CC[C@]23CC[C@H]([C@@]2(O)CC1)[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)OC3=O ZINC000043552981 KC Annotated Anodyne CCCCCCCC(=O)NCC(C)(C)/[N+]([O-])=C/c1ccc(C(=O)NCC(=O)NC(CO)(CO)CO)cc1 ZINC000043587499 KC Annotated Mild COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(\C)C(C)(C)O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000043606255 KC 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](NC(=O)CN)[C@@H](O)[C@@H](C)O1 ZINC000043649562 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)[C@H](O[C@@H]1C[C@H](O)[C@H](O)[C@H](C(F)(F)F)O1)C3 ZINC000043677047 KC Annotated Clean CC(=O)[C@@H]1O[C@@H](Oc2ccc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)cc2O)[C@@H](O)[C@@H]1Sc1ccccc1 ZINC000043677070 KC Annotated Anodyne CC(=O)[C@@H]1O[C@@H](Oc2ccc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)cc2O)[C@@H](O)[C@H]1Sc1ccccc1 ZINC000043677073 KC Annotated Anodyne CC(=O)[C@H]1O[C@@H](Oc2ccc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)cc2O)[C@@H](O)[C@@H]1Sc1ccccc1 ZINC000043677076 KC Annotated Anodyne CC(=O)[C@H]1O[C@@H](Oc2ccc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)cc2O)[C@@H](O)[C@H]1Sc1ccccc1 ZINC000043677079 KC Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)[C@@H]2[C@H](O)CCN2C(=O)OC(C)(C)C)C(=O)N1 ZINC000043677127 KC Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@@H](NC(=O)[C@@H]2[C@H](O)CCN2C(=O)OC(C)(C)C)C(=O)N1 ZINC000043677129 KC Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)[C@H]2[C@H](O)CCN2C(=O)OC(C)(C)C)C(=O)N1 ZINC000043677131 KC Annotated Anodyne COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@@H](NC(=O)[C@H]2[C@H](O)CCN2C(=O)OC(C)(C)C)C(=O)N1 ZINC000043677132 KC Annotated Anodyne O=C(O)CC[C@@H](NC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccccc2CSc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O)C(=O)O ZINC000043677380 KC 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(CO)CC[C@]4(COC(=O)[C@@H]1O)[C@]2(C)[C@@]31CO1 ZINC000043815427 KC 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(CO)CC[C@]4(COC(=O)[C@@H]1O)[C@]2(C)[C@]31CO1 ZINC000043815431 KC Annotated Anodyne C[C@@H](C(=O)NCCc1ccccc1)N(C(=O)C[C@H]1O[C@@H](COc2ccccc2)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](CCC(=O)O)C(=O)O ZINC000043815613 KC Annotated Anodyne C[C@H](C(=O)NCCc1ccccc1)N(C(=O)C[C@H]1O[C@@H](COc2ccccc2)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](CCC(=O)O)C(=O)O ZINC000043815615 KC Annotated Anodyne C[C@@H](C(=O)NCCc1ccccc1)N(C(=O)C[C@H]1O[C@@H](COc2ccccc2)[C@@H](O)[C@@H](O)[C@H]1O)[C@H](CCC(=O)O)C(=O)O ZINC000043815617 KC Annotated Anodyne C[C@H](C(=O)NCCc1ccccc1)N(C(=O)C[C@H]1O[C@@H](COc2ccccc2)[C@@H](O)[C@@H](O)[C@H]1O)[C@H](CCC(=O)O)C(=O)O ZINC000043815619 KC 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](NS(=O)(=O)O)[C@H](O)[C@H](C)O1 ZINC000043833661 KC 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](NP(=O)(O)O)[C@H](O)[C@H](C)O1 ZINC000043833675 KC 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](OS(=O)(=O)O)[C@H](C)O1 ZINC000043834323 KC Annotated Clean C=CCn1c(=O)n([C@H]2O[C@H](CO)[C@H]3O[C@](C)(CCC(=O)OCc4ccccc4)O[C@@H]23)c2nc(N)[nH]c(=O)c21 ZINC000043860657 KC Annotated Mild C=CCn1c(=O)n([C@H]2O[C@H](CO)[C@H]3O[C@@](C)(CCC(=O)OCc4ccccc4)O[C@@H]23)c2nc(N)[nH]c(=O)c21 ZINC000043860659 KC 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@@]3(O)[C@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 ZINC000043888752 KC Annotated Mild C[C@H]1C(CN2c3cccc4cc(C[N+]56CC[N+](CC(N)=O)(CC5)CC6)cc(c34)S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000043947063 KC Annotated Mild C[C@H]1C(CN2c3cccc4ccc(C[N+]56CC[N+](CC(N)=O)(CC5)CC6)c(c34)S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 ZINC000043947139 KC Annotated Mild O=C(O)c1ccccc1N[C@]12c3cccc(C(=O)O)c3N[C@]3(CO[C@H]4[C@H](O)CO[C@@H]43)[C@@H]1O[C@H]1[C@H](O)CO[C@@H]12 ZINC000043990673 KC Annotated Anodyne O=C(O)c1ccccc1N[C@]12c3cccc(C(=O)O)c3N[C@@]3(CO[C@H]4[C@H](O)CO[C@@H]43)[C@@H]1O[C@H]1[C@H](O)CO[C@@H]12 ZINC000043990678 KC Annotated Anodyne CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cn([C@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(=O)[nH]c1=O ZINC000044053405 KC Annotated Mild CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cn([C@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(=O)[nH]c1=O ZINC000044053408 KC Annotated Mild CC(=O)OC[C@H]1O[C@@H](n2cc([C@@H]3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000044069781 KC Annotated Reactive CC(=O)OC[C@H]1O[C@@H](n2cc([C@H]3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000044069784 KC Annotated Reactive CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)C[C@H](O)[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 ZINC000044086866 KC Annotated Mild CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)C[C@H](O)[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 ZINC000044086869 KC Annotated Mild C[C@@]12C[C@H](c3ccoc3)OC(=O)C1=CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O2 ZINC000044093809 KC Annotated Anodyne O=C(O)CCC(=O)OCC1=CC(=O)C(CCC2=CC(=O)C(COC(=O)CCC(=O)O)=CC2=O)=CC1=O ZINC000044246910 KC Annotated Mild CC[C@](C)(OC(C)=O)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](O)[C@H](O)[C@@]4(C)OC[C@@]23[C@@H]14 ZINC000044281363 KC Annotated Mild CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1[C@H](O)C[C@H](O)CCl)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)NCCC(=O)O)[C@@H](C)CC ZINC000044281466 KC Annotated Anodyne CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1[C@@H](O)C[C@H](O)CCl)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)NCCC(=O)O)[C@@H](C)CC ZINC000044281469 KC Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](N(C)C)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 ZINC000044281699 KC Annotated Clean CC(=O)OC[C@H]1O[C@@H](CCO/N=C2/[C@H]3CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@H]3[C@H](O)[C@@H]3O[C@H]23)C=C[C@@H]1OC(C)=O ZINC000044305160 KC Annotated Mild O=C(Nc1nc(OCc2ccccc2)c2nc[nH]c2n1)OCc1ccc(O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000044305615 KC Annotated Bother O=C(Nc1nc(OCc2ccccc2)c2nc[nH]c2n1)OCc1ccc(O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000044305619 KC Annotated Bother O=C(Nc1nc(OCc2ccccc2)c2nc[nH]c2n1)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000044305622 KC Annotated Bother O=C(Nc1nc(OCc2ccccc2)c2nc[nH]c2n1)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000044305625 KC Annotated Bother CCOC(=O)COc1c2c(cc3c1C(=O)N(CC(=O)OCC)[C@@H]1C3=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OCO2 ZINC000044306102 KC Annotated Anodyne C=CC(C)(C)OC[C@@H]1NC(=O)CN[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@]2(N)CSC(=N2)[C@H](CC(C)C)NC1=O ZINC000044308334 KC Annotated Mild COC1=C[C@@H](C)[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]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000044350729 KC Annotated Mild in-vitro biogenic COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](OC)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 ZINC000044350791 KC Annotated Clean CCO[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 ZINC000044351321 KC Annotated Clean CCO[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 ZINC000044351652 KC Annotated Clean CC(C)C[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H](C(C)(C)O)OC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O ZINC000044351690 KC Annotated Anodyne Cc1cc(O)c2c(c1)C(=O)c1c(cc(C)c([C@H]3C[C@@H](O)C4=C(C(=O)C5=C(C4=O)[C@@H](O)CC[C@@H]5O)[C@H]3O)c1O)C2=O ZINC000044358229 KC Annotated Mild in-vitro 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](O)/C(C)=C/[C@@H]2OC(=O)[C@H](C)[C@]21O)CO3 ZINC000044359315 KC Annotated Anodyne CCN(CC)c1nc(C)c2nc(SCC(=O)NCCNC(=N)N)n(CCNc3nc(N)nc4[nH]cnc34)c2n1 ZINC000044360531 KC Annotated Anodyne 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)NC1=O ZINC000044360657 KC Annotated Anodyne CCN(CC)c1nc(C)c2nc(SCC(=O)NCCCNC(=N)N)n(CCNc3ncnc4[nH]cnc34)c2n1 ZINC000044361776 KC Annotated Anodyne CCN(CC)c1nc(C)c2nc(SCC(=O)NCCNC(=N)N)n(CCNc3ncnc4[nH]cnc34)c2n1 ZINC000044387453 KC Annotated Anodyne CC[C@H](Br)[C@@H](Br)[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O ZINC000044387919 KC Annotated Reactive O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000044387945 KC Annotated Clean 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)CNC1=O ZINC000044388000 KC Annotated Anodyne CC(C)c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c(O)cc2o1 ZINC000044388081 KC Annotated Clean in-vitro biogenic CO[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 ZINC000044404025 KC Annotated Clean COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O ZINC000044404353 KC Annotated Anodyne C[C@@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(O)c4c(c(O)c2C3=O)C[C@](C)(O)C[C@@H]4O)[C@@H](O)[C@H](N(C)C)[C@@H]1O ZINC000044405739 KC Annotated Clean in-vitro CC(=O)O[C@H]1[C@@H]2[C@](C)(C=C[C@@H](OC(C)=O)[C@@]2(C)O)[C@H](O)[C@H](OC(C)=O)C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]213 ZINC000044405820 KC Annotated Anodyne CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C[C@H](C4=CCOC4=O)O[C@H](O)[C@H]3CC[C@@H]12 ZINC000044406637 KC Annotated Anodyne CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C[C@@H](C4=CCOC4=O)O[C@H](O)[C@H]3CC[C@@H]12 ZINC000044406641 KC Annotated Anodyne CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C[C@H](C4=CCOC4=O)O[C@@H](O)[C@H]3CC[C@@H]12 ZINC000044406645 KC Annotated Anodyne CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C[C@@H](C4=CCOC4=O)O[C@@H](O)[C@H]3CC[C@@H]12 ZINC000044406648 KC Annotated Anodyne 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(C)C)NC(=O)[C@@H]2CCCN2C1=O ZINC000044430796 KC Annotated Mild 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(cc4cc(O)cc(O)c4c3O)C[C@@H]12 ZINC000004654716 KC Annotated Mild 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](O)[C@@H](C)O4)c(O)c3C2=O)CC[C@@H]1O ZINC000004654735 KC Annotated Mild in-vitro 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](N)[C@H](O)[C@H](C)O1 ZINC000004654756 KC Annotated Clean in-vitro CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C[C@H](O)Cn4cnc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1 ZINC000045284199 KC Annotated Bother CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C[C@@H](O)Cn4cnc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1 ZINC000045284201 KC Annotated Bother CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C[C@@H](O)Cn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1 ZINC000045285277 KC Annotated Bother CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C[C@H](O)Cn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1 ZINC000045285281 KC Annotated Bother NC[C@H]1O[C@@H](O[C@H](c2cn(Cc3ccc(COc4ccc(C(=O)c5ccccc5)cc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O ZINC000473082274 KC 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(CN3C(=O)C[C@H](SCCN)C3=O)CC2)[C@H](O)[C@H](C)O1 ZINC000473097161 KC 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)C2CCC(CN3C(=O)C[C@@H](SCCN)C3=O)CC2)[C@H](O)[C@H](C)O1 ZINC000473097168 KC 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)CCCCCN2C(=O)C[C@@H](SCCN)C2=O)[C@H](O)[C@H](C)O1 ZINC000473107059 KC 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)CCCCCN2C(=O)C[C@H](SCCN)C2=O)[C@H](O)[C@H](C)O1 ZINC000473107060 KC Annotated Clean CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2c(C#N)cc(O)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000473107222 KC Annotated Mild CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2c(C#N)cc(O)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000473107224 KC Annotated Mild CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@H](n2c(C#N)cc(O)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000473107225 KC Annotated Mild CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@H](n2c(C#N)cc(O)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000473107229 KC 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(CN3C(=O)C[C@H](SC[C@H](N)C(=O)O)C3=O)CC2)[C@H](O)[C@H](C)O1 ZINC000473109958 KC 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)C2CCC(CN3C(=O)C[C@@H](SC[C@H](N)C(=O)O)C3=O)CC2)[C@H](O)[C@H](C)O1 ZINC000473109965 KC 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)c2cccc(N3C(=O)C[C@H](SCCN)C3=O)c2)[C@H](O)[C@H](C)O1 ZINC000473110315 KC 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)c2cccc(N3C(=O)C[C@@H](SCCN)C3=O)c2)[C@H](O)[C@H](C)O1 ZINC000473110318 KC Annotated Clean CC(=O)O[C@@H]1[C@@H](OC(C)=O)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 ZINC000473110926 KC Annotated Mild CC(=O)O[C@@H]1[C@@H](OC(C)=O)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 ZINC000473110927 KC Annotated Mild COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C)C(C)C ZINC000473120551 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000473126640 KC Annotated Anodyne COc1ccc2c(c1)[C@@H](CC(=O)N[C@@H](CNC(=O)c1ccccc1N1CCC(=O)NC1=O)C(N)=O)CC2=O ZINC000473128063 KC Annotated Anodyne COc1ccc2c(c1)[C@H](CC(=O)N[C@@H](CNC(=O)c1ccccc1N1CCC(=O)NC1=O)C(N)=O)CC2=O ZINC000473128064 KC Annotated Anodyne CC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H]4OC[C@H]5O[C@@H](O[C@H]6[C@@H](OC[C@H](O)[C@@H]6O)O[C@@H]6[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]6O[C@H]6CC[C@@](C)([C@@H]4C6)[C@H]3CC[C@@]21C)[C@H](O)[C@@H](O)[C@@H]5O ZINC000473128447 KC Annotated Anodyne CC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H]4OC[C@H]5O[C@@H](O[C@H]6[C@@H](OC[C@H](O)[C@@H]6O)O[C@@H]6[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]6O[C@H]6CC[C@@](C)([C@@H]4C6)[C@H]3CC[C@@]21C)[C@H](O)[C@@H](O)[C@H]5O ZINC000473128448 KC Annotated Anodyne CSC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(C)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(C)c1C(C)C ZINC000473130076 KC 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@]23CO)O1 ZINC000473130117 KC Annotated Anodyne COc1cc(C[C@H](CO)[C@@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O ZINC000473135196 KC Annotated Anodyne CC(C)(/C=C/C[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)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C)OO ZINC000473135402 KC Annotated Reactive C=C(C)C(=O)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)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000473135891 KC Annotated Mild COC(=O)[C@H](C)N(C)C(=O)[C@@H]1CSSC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N1C ZINC000473149839 KC Annotated Reactive CC(=O)C[C@@H](c1ccccc1)c1c(O)c2cccc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2oc1=O ZINC000473182539 KC Annotated Anodyne CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O ZINC000473182549 KC Annotated Anodyne CC(=O)C[C@@H](c1ccccc1)c1c(O)c2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc2oc1=O ZINC000473182571 KC Annotated Anodyne CC(=O)C[C@@H](c1ccccc1)c1c(O)c2cc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc2oc1=O ZINC000473182572 KC Annotated Anodyne CC(=O)Oc1ccc(C(=O)NCC(CNC(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)OC(=O)[C@@H]2CC[C@H]3CN2C(=O)N3S(=O)(=O)O)cc1OC(C)=O ZINC000473213459 KC Annotated Anodyne CSC[C@H](NC(=O)[C@@H]1NO[C@@H]2OCC[C@@H]21)C(=O)N[C@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)N(C)C)C(C)C ZINC000473233259 KC Annotated Anodyne CSC[C@H](NC(=O)[C@@H]1NO[C@@H]2OCC[C@@H]21)C(=O)N[C@H](CC(C)C)[C@@H](O)C[C@H](C)C(=O)N[C@@H](C(=O)N(C)C)C(C)C ZINC000473233261 KC Annotated Anodyne CSC[C@H](NC(=O)[C@@H]1NO[C@@H]2OCC[C@@H]21)C(=O)N[C@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(=O)N(C)C)C(C)C ZINC000473233262 KC Annotated Anodyne CSC[C@H](NC(=O)[C@@H]1NO[C@@H]2OCC[C@@H]21)C(=O)N[C@H](CC(C)C)[C@@H](O)C[C@H](C)C(=O)N[C@H](C(=O)N(C)C)C(C)C ZINC000473233263 KC 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@@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 ZINC000474602522 KC 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@@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 ZINC000474602533 KC Annotated Anodyne COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(CCCO)cc2OC)cc(OC)c1OC(CO)CO ZINC000049071558 KC Annotated Anodyne C/C=C/C1=CN2C(=O)c3cc(O[C@H]4O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]4O)c(O)c(OC)c3N=C[C@@H]2C1 ZINC000049089328 KC Annotated Anodyne C/C=C/C1=CN2C(=O)c3cc(O[C@@H]4O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]4O)c(O)c(OC)c3N=C[C@@H]2C1 ZINC000049089329 KC Annotated Anodyne COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc(CCCO)cc2OC)cc(OC)c1OC(CO)CO ZINC000049126252 KC 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)CN)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000049615664 KC Annotated Clean NC(N)=NCCCCNC(=O)/C=C/c1ccc2c(c1)[C@@H](C(=O)NCCCCN=C(N)N)[C@@H](c1ccc(O)cc1)O2 ZINC000049678671 KC Annotated Mild in-vitro NCCNc1nc(NCCO)nc(Nc2ccc(CCNc3nc(NCCO)nc(Nc4cccc(N)c4)n3)cc2)n1 ZINC000049694447 KC Annotated Anodyne C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCCCC1)C(=O)NN(CC(N)=O)C(=O)[C@H]1O[C@@H]1C(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000049694761 KC Annotated Reactive CCO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C[C@H](/C=C/Sc3cc[n+](C)cc3)S[C@H]12)c1nsc(N)n1 ZINC000049694797 KC Annotated Mild CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C[C@H](/C=C/Sc3cc[n+](C)cc3)S[C@H]12)c1nsc(N)n1 ZINC000049694798 KC Annotated Mild CCO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C[C@H](/C=C/Sc3cc[n+](C)cc3)S[C@@H]12)c1nsc(N)n1 ZINC000049694799 KC Annotated Mild CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C[C@H](/C=C/Sc3cc[n+](C)cc3)S[C@@H]12)c1nsc(N)n1 ZINC000049694800 KC Annotated Mild CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCN(c5ccc(C(C)=O)cc5)CC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000049695149 KC Annotated Mild CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCN(c5ccc(C(C)=O)cc5)CC4)C3=O)N1C[C@H]1N[C@H]12 ZINC000049695150 KC Annotated Mild CC[C@H](C)[C@@H](C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N(C)[C@H](C(=O)N(C)CC(N)=O)C(C)C)N(C)C(C)=O ZINC000049695390 KC Annotated Anodyne CC[C@H](C)[C@@H](C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N(C)[C@H](C(=O)NCC(N)=O)C(C)C)N(C)C(C)=O ZINC000049695458 KC Annotated Anodyne O=C(/C=C/c1ccc(O)c(O)c1)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 ZINC000049709037 KC 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)NCCCC(N)=O ZINC000049709122 KC Annotated Anodyne COc1cc(C[C@@H]2CO[C@@H](c3ccc(O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O ZINC000049709499 KC Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)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 ZINC000049710977 KC Annotated Clean Nc1nc(/C(=N/O[C@H](C(=O)O)c2cc(=O)c(O)c[nH]2)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 ZINC000049720292 KC Annotated Mild Nc1nc(/C(=N/O[C@H](C(=O)O)c2cc(=O)c(O)c[nH]2)C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@H](/C=C/C[n+]2cccc4ccsc42)[C@@H]3C(=O)O)cs1 ZINC000049720296 KC Annotated Mild 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@@H](C)O ZINC000049723068 KC Annotated Anodyne CC(=O)OC[C@H](CCC(N)=O)NC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1 ZINC000049723069 KC Annotated Anodyne NC(N)=NCCCCNC(=O)/C=C/c1ccc2c(c1)[C@H](C(=O)NCCCCN=C(N)N)[C@H](c1ccc(O)cc1)O2 ZINC000049745147 KC Annotated Mild in-vitro CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)Cn1ccc(=O)c(O)c1C ZINC000049757304 KC Annotated Anodyne CCN1C(=N)NC(=O)[C@@]1(CCCNC(=O)c1cc(Br)c(Br)n1C)NCCS(=O)(=O)O ZINC000049761794 KC Annotated Anodyne CCN1C(=N)NC(=O)[C@]1(CCCNC(=O)c1cc(Br)c(Br)n1C)NCCS(=O)(=O)O ZINC000049761796 KC Annotated Anodyne CCn1c(C)cc2c(c1=O)[C@H](c1cn([C@H]3C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)c(=O)[nH]c1=O)C(C#N)=C(N)O2 ZINC000049761909 KC Annotated Reactive CCn1c(C)cc2c(c1=O)[C@@H](c1cn([C@H]3C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)c(=O)[nH]c1=O)C(C#N)=C(N)O2 ZINC000049761911 KC Annotated Reactive COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H](O)C(=O)N1[C@H](C(=O)NC[C@H]1N=Cc2cncnc21)c1ccccc1 ZINC000049769775 KC Annotated Anodyne COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H](O)C(=O)N1[C@H](C(=O)NC[C@H]1N=Cc2cncnc21)c1ccccc1 ZINC000049769777 KC Annotated Anodyne COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1[C@H](O)C(=O)N1[C@H](C(=O)NC[C@H]1N=Cc2cncnc21)c1ccccc1 ZINC000049769779 KC Annotated Anodyne COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1[C@H](O)C(=O)N1[C@H](C(=O)NC[C@H]1N=Cc2cncnc21)c1ccccc1 ZINC000049769782 KC Annotated Anodyne O=C(NC1CC1)[C@H]1O[C@H](N2C=N[C@@H]3C(NCCc4cn(Cc5ccccn5)c5ccccc45)=NC=N[C@H]32)[C@H](O)[C@@H]1O ZINC000049771789 KC Annotated Anodyne O=C(NC1CC1)[C@H]1O[C@H](N2C=N[C@@H]3C(NCCc4cn(Cc5ccccn5)c5ccccc45)=NC=N[C@@H]32)[C@H](O)[C@@H]1O ZINC000049771790 KC Annotated Anodyne O=C(NC1CC1)[C@H]1O[C@H](N2C=N[C@H]3C(NCCc4cn(Cc5ccccn5)c5ccccc45)=NC=N[C@H]32)[C@H](O)[C@@H]1O ZINC000049771791 KC Annotated Anodyne O=C(NC1CC1)[C@H]1O[C@H](N2C=N[C@H]3C(NCCc4cn(Cc5ccccn5)c5ccccc45)=NC=N[C@@H]32)[C@H](O)[C@@H]1O ZINC000049771792 KC Annotated Anodyne COC(=O)[C@H](CCCN[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 ZINC000049772073 KC Annotated Clean COC(=O)[C@H](CCCN[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 ZINC000049772074 KC Annotated Clean COC(=O)[C@H](CCCN[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 ZINC000049772075 KC Annotated Clean COC(=O)[C@H](CCCN[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 ZINC000049772076 KC Annotated Clean OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](O[C@H](CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O ZINC000049774364 KC Annotated Anodyne OC[C@]1(O)CO[C@@H](OC[C@H]2O[C@@H](O[C@H](CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O ZINC000049777381 KC Annotated Anodyne 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](c3ccc(O)c(O)c3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O ZINC000049777589 KC Annotated Clean CN(CCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O)CCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000049777689 KC Annotated Anodyne CN(CCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O)CCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000049777690 KC Annotated Anodyne CN(CCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O)CCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000049777691 KC Annotated Anodyne C[C@H]1C[C@@]2(OC1=O)O[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]1O[C@@](C)(CO)[C@@H]2CC[C@@]4(O)C3=O ZINC000049777964 KC 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(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000049778106 KC Annotated Anodyne COC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)C#CCCCCn1cc(CNC(=O)C(C)(C)[C@H](O)c2ccccc2)nn1 ZINC000049781012 KC 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)c2ccccc2)nn1 ZINC000049781015 KC Annotated Mild CC(=O)OC[C@H]1O[C@@H](Sc2nc3sc(C(C)=O)c(C)c3c(=O)n2N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000049784048 KC Annotated Anodyne COC(=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(=O)CC(C)C)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1 ZINC000049784430 KC Annotated Anodyne CO[C@H]1[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C(=O)[C@@]1(C)O ZINC000049784525 KC Annotated Clean CC(=O)OC[C@H]1O[C@@H](Sc2nc3sc(C(C)=O)c(C)c3c(=O)n2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000049784829 KC Annotated Anodyne C=C[C@H]1[C@H](OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(-c4cccc(O)c4)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)OC[C@H]2C(=O)OCC[C@H]21 ZINC000049785032 KC Annotated Mild C=C[C@H]1[C@H](OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(-c4cccc(O)c4)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)OC[C@@H]2C(=O)OCC[C@H]21 ZINC000049785033 KC Annotated Mild COC(=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(=O)CCC(F)(F)F)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1 ZINC000049785947 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H](CC34CC5CC(CC(C5)C3)C4)C(=O)O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000049792063 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC34CC5CC(CC(C5)C3)C4)C(=O)O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000049792256 KC Annotated Anodyne COC(=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(=O)CCC(C)C)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1 ZINC000049792477 KC Annotated Anodyne C[C@H]1C[C@]2(OC1=O)O[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]1O[C@@](C)(CO)[C@@H]2CC[C@@]4(O)C3=O ZINC000049793298 KC Annotated Anodyne C[C@H]1C[C@]2(OC1=O)O[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]1O[C@@](C)(CO)[C@@H]2C[C@@H]1O[C@@]14C3=O ZINC000049793299 KC Annotated Anodyne C[C@H]1C[C@]2(OC1=O)O[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]1O[C@@](C)(CO)[C@@H]2[C@@H](O)C[C@H]4C3=O ZINC000049793300 KC 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)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1 ZINC000049793453 KC Annotated Anodyne CC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000049802213 KC Annotated Bother CCOC(=O)c1sc2nc(S[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)n(N)c(=O)c2c1C ZINC000049802387 KC Annotated Anodyne CCOC(=O)c1sc2nc(S[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)n(N)c(=O)c2c1C ZINC000049802548 KC Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Sc2nc3sc(C(C)=O)c(C)c3c(=O)n2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049802550 KC Annotated Anodyne COC(=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(=O)CC(F)(F)F)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1 ZINC000049802651 KC Annotated Anodyne COC(=O)CCCCN[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 ZINC000049814045 KC Annotated Clean COC(=O)CCCCN[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 ZINC000049814048 KC Annotated Clean COC(=O)CCCCN[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 ZINC000049814050 KC Annotated Clean COC(=O)CCCCN[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 ZINC000049814052 KC Annotated Clean COC1=C[C@@H](C)[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(C)=O)[C@H]([C@@]2(C)C1=O)[C@]43C ZINC000049823050 KC Annotated Mild Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@]3(OS(=O)(=O)C=C3NC(=O)NC(=O)c3ccccc3)[C@H]2O)c(=O)n(C)c1=O ZINC000049823262 KC Annotated Mild C[C@]12CC[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]1CCC1=C2CC[C@]2(C)CCC[C@@H]12 ZINC000049832774 KC Annotated Anodyne C[C@@]12CCC[C@H]1C1=C(CC2)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]2CC1 ZINC000049832776 KC Annotated Anodyne COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)C(=O)O[C@@H]3C[C@H]1[C@H](C)CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049832804 KC Annotated Anodyne C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(CO[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3ccc(=O)[nH]c3=O)nn2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049833088 KC Annotated Mild C/C(C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000049833243 KC Annotated Anodyne 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)C/C=C\C(C)(C)O ZINC000049833400 KC Annotated Anodyne CC(=O)O[C@H]1[C@H](n2cc(C)c(=O)n(C)c2=O)O[C@H](COC(=O)c2ccccc2)[C@@]12OS(=O)(=O)C=C2NC(=O)NC(=O)c1ccccc1 ZINC000049833555 KC Annotated Mild O=C(O[C@@H]1C[C@](OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 ZINC000049841140 KC 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(O)c(OC)c2)O3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000049844720 KC Annotated Mild COC1=C[C@@H](C)[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]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@]43C ZINC000049844736 KC Annotated Mild COC1=C[C@@H](C)[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]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@]43C ZINC000049844737 KC Annotated Mild O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cccc(CO)n1 ZINC000049853718 KC Annotated Bother CCN(CC)c1nc(C)c2nc(SCC(=O)NCCCNC(=N)N)n(CCNc3nc(N)nc4[nH]cnc34)c2n1 ZINC000049867241 KC 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](O)C3=C(C)[C@@H](O)C[C@@]3(C(C)(C)O)[C@@H](O)[C@H]12 ZINC000049867324 KC Annotated Anodyne in-vitro biogenic CC1(C)O[C@H]2[C@H](COC[C@H](O)CNCCCNC[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 ZINC000049871987 KC 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)NCCN ZINC000049872364 KC Annotated Anodyne COc1cc([C@@H]2Oc3c(OC)cc(/C=C/CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3[C@H]2CO)cc(OC)c1OC ZINC000049877608 KC Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)CN1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000049877767 KC Annotated Anodyne CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)CN1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000049877770 KC 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]1O ZINC000049878670 KC Annotated Anodyne CC(C)CC1(O)C(=O)C(C)(C)C(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C1=O ZINC000049881467 KC Annotated Clean CCCCOC(=O)[C@@H]1CCCN1[P@@](=O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)Oc1ccc(OC)cc1 ZINC000049881589 KC Annotated Anodyne CCCCOC(=O)[C@@H]1CCCN1[P@](=O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)Oc1ccc(OC)cc1 ZINC000049881590 KC Annotated Anodyne C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 ZINC000049888568 KC Annotated Mild CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[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@]23C)C1 ZINC000049888775 KC Annotated Anodyne COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)OCC(=O)N(C)C(P(=O)(O)O)P(=O)(O)O)cn(C3CC3)c12 ZINC000049888866 KC Annotated Anodyne Cc1nc(NS(=O)(=O)c2cc(Br)ccc2Br)sc1C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000049888940 KC 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]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](OC(C)=O)OC[C@@]14[C@@H]32 ZINC000049888970 KC Annotated Anodyne C=C(C(=O)O[C@H]1[C@H](CO)O[C@H](OCC2=C3C(=O)C=C(C)[C@@]34C[C@@H](CC2)C(=C)C(=O)O4)[C@@H](O)[C@@H]1O)[C@@H]1CCC(CO)=C2C(=O)C=C(C)[C@@]2(O)C1 ZINC000049889086 KC Annotated Mild C=CCNC(=O)C(=O)[C@@H]1CCCCCCCO[C@@H](C)[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 ZINC000049889166 KC Annotated Mild C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H]1CCC1=CCOC1=O ZINC000049889192 KC Annotated Mild COC1=C[C@@H](C)[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@](C)(OC(C)=O)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000049889340 KC Annotated Mild C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc([C@]3(O)[C@@H](CO)O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]3O)nn2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049898259 KC 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]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 ZINC000049898269 KC Annotated Anodyne COc1cc2c(O[C@@H]3OC[C@](O)(CO)[C@H]3O[C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000049898498 KC Annotated Anodyne in-vitro biogenic C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc([C@]3(O)[C@H](O)[C@@H](CO)O[C@H]3n3ccc(=O)[nH]c3=O)nn2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049898586 KC Annotated Mild C=C(C)C(=O)CC/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 ZINC000049898679 KC Annotated Mild C=CCNC(=O)C(=O)[C@@H]1CCCCCCCOC[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 ZINC000049898812 KC Annotated Mild COC(=O)[C@@]12CO[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@]4([C@@H](OC(=O)CC(C)C)C[C@H]1OC(C)=O)[C@@H]32 ZINC000049898864 KC Annotated Anodyne COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)OCC(=O)NC(P(=O)(O)O)P(=O)(O)O)cn(C3CC3)c12 ZINC000049898872 KC Annotated Anodyne COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@H](N)Cc1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@H](N)Cc3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049899034 KC Annotated Mild COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@@H](N)Cc1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@H](N)Cc3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049899035 KC Annotated Mild COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@H](N)Cc1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@@H](N)Cc3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049899036 KC Annotated Mild COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@@H](N)Cc1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@@H](N)Cc3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049899037 KC Annotated Mild COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](OC(C)=O)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 ZINC000049899411 KC Annotated Clean C=C1[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]12 ZINC000049899440 KC 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]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](C(=O)OC)OC[C@@]14[C@@H]32 ZINC000049899542 KC Annotated Anodyne COC[C@]12CN(C=O)[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[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(OC)c(OC)c1 ZINC000049899574 KC 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@@H](O)[C@]2(O)OC1=O ZINC000049917554 KC Annotated Anodyne COC(=O)[C@H]1OC[C@@]23[C@@H](OC(=O)CC(C)C)C[C@@H](OC(C)=O)[C@@]4(C(=O)OC)CO[C@@H]([C@@H](O)[C@@](C)([C@]56O[C@@]5(C)[C@H]5C[C@@H]6O[C@@H]6OC=C[C@@]65O)[C@H]12)[C@@H]43 ZINC000049917687 KC 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](CC(C)C)NC(=O)CN)[C@@H](O)[C@@H](C)O1 ZINC000049918262 KC Annotated Clean COC(=O)[C@H](CCCCN[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 ZINC000049932107 KC Annotated Clean COC(=O)[C@H](CCCCN[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 ZINC000049932108 KC Annotated Clean COC(=O)[C@H](CCCCN[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 ZINC000049932109 KC Annotated Clean COC(=O)[C@H](CCCCN[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 ZINC000049932110 KC Annotated Clean N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccc5c(c4)OC(F)(F)O5)cc3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1 ZINC000049942457 KC 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](OC(C)=O)/C(C)=C/[C@H](C)C(=O)C[C@H](O)[C@@](O)(CO)C1=O ZINC000049942633 KC Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000005202210 KC 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](N)[C@@H](O)[C@@H](C)O1 ZINC000005202308 KC 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](N)[C@H](O)[C@@H](C)O1 ZINC000005202310 KC Annotated Clean COCC(=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 ZINC000005372779 KC 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](NC(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000005373617 KC Annotated Clean in-vitro 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](NC(C)=O)[C@@H](O)[C@H](C)O1 ZINC000005373620 KC Annotated Clean in-vitro 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](NC(C)=O)[C@H](O)[C@@H](C)O1 ZINC000005373621 KC Annotated Clean in-vitro 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](NC(C)=O)[C@H](O)[C@H](C)O1 ZINC000005373622 KC Annotated Clean 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](N(C)C)[C@@H](O)[C@@H](C)O1 ZINC000005437363 KC Annotated Clean CO[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 ZINC000005440132 KC 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(C)=O)[C@@H](O)[C@@H](C)O1 ZINC000005440230 KC 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)c1cnccc1[C@@H](C)[C@@](C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000535386016 KC 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)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 ZINC000535386031 KC 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)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 ZINC000535386032 KC Annotated Anodyne COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@H](O)[C@H](C)O1 ZINC000005518136 KC 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(=O)O)[C@@H](O)[C@@H](C)O1 ZINC000005520103 KC Annotated Clean CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N\Nc1nc2ccccc2c(=O)[nH]1)OC(C)=O ZINC000005543421 KC Annotated Mild 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](O)[C@@H]1O ZINC000005553800 KC Annotated Clean in-vitro 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](O)[C@@H]1O ZINC000005553804 KC Annotated Clean in-vitro 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](O)[C@@H]1O ZINC000005553807 KC Annotated Clean in-vitro 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](O)[C@@H]1O ZINC000005553809 KC Annotated Clean in-vitro N=C(N)Nc1ccc(C[C@H](N)C(=O)NCC(=O)[C@H](CC(=O)O)c2ncc(NC(=O)C(F)(F)F)o2)cc1 ZINC000005580541 KC Annotated Anodyne N=C(N)Nc1ccc(C[C@@H](N)C(=O)NCC(=O)[C@H](CC(=O)O)c2ncc(NC(=O)C(F)(F)F)o2)cc1 ZINC000005580548 KC 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](O)[C@@H](O)[C@@H](C)O1 ZINC000005662534 KC Annotated Clean COc1cccc2c1C(=N)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 ZINC000005706502 KC Annotated Anodyne COC(=O)[C@H](CCCCCCC[C@@H](C(=O)OC)C1=Nc2nnc(N)n2C1=O)C1=Nc2nnc(N)n2C1=O ZINC000005722750 KC Annotated Anodyne C/C(=N/NC(=O)C(N)=O)[C@H](C[C@@H](C(=O)Nc1ccccc1C)/C(C)=N\NC(=O)C(N)=O)C(=O)Nc1ccccc1C ZINC000005723180 KC Annotated Reactive COc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(-c2csc(N)n2)c(=O)n1C ZINC000005732809 KC Annotated Anodyne N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NC(CO)(CO)CO)cccc23)cc1 ZINC000005742197 KC Annotated Clean CC(=O)O[C@@H]1CO[C@H](N2C(=O)/C(=N\NC(N)=S)c3cc(Br)ccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005836523 KC Annotated Mild CSC1=NN(C(C)=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)S1 ZINC000005855846 KC Annotated Anodyne O=c1c2cc(Br)ccc2nc(-c2ccccc2Cl)n1NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000005885469 KC Annotated Anodyne O=c1c2cc(Br)ccc2nc(-c2ccccc2Cl)n1NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000005885477 KC Annotated Anodyne CCc1c(OC(C)=O)c2c(N[C@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(OC)nc2oc1=O ZINC000005886453 KC Annotated Anodyne CCc1c(OC(C)=O)c2c(N[C@@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)nc(OC)nc2oc1=O ZINC000005886459 KC Annotated Anodyne CCCC(=O)c1c(NO[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(OC)n(C)c1=O ZINC000005889901 KC Annotated Anodyne CCCC(=O)c1c(NO[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(OC)n(C)c1=O ZINC000005889907 KC Annotated Anodyne COC(=O)CN1C(=O)[C@]2(C(=O)OC)O[C@@]1(c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000005924373 KC Annotated Bother C[S@@](=O)CCCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000056874505 KC Annotated Mild in-vitro C[S@@](=O)CCCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000056874508 KC Annotated Mild in-vitro C[S@](=O)CCCCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000056874509 KC Annotated Mild in-vitro C[S@](=O)CCCCCCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000056874511 KC Annotated Mild in-vitro 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@]21O ZINC000056874644 KC Annotated Mild in-vitro CC(C)(C)OC(=O)NCCNC(=S)N1CCN(N2CCN(C(=S)NCCNC(=O)OC(C)(C)C)CC2)CC1 ZINC000058468509 KC Annotated Anodyne CCO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C[C@@H](/C=C/Sc3cc[n+](C)cc3)S[C@@H]12)c1nsc(N)n1 ZINC000058480343 KC Annotated Mild O=C1CCC(=O)N(O)C/C=C/CCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1 ZINC000584904849 KC Annotated Anodyne COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1C[C@H](N(C)C)[C@H](O)[C@]2(C)O1 ZINC000584905175 KC Annotated Clean N#Cc1ccc(S(=O)(=O)NC[C@H]2O[C@H](O)[C@H](NC(=O)c3cccc(-c4ccccc4)c3)[C@@H](O)[C@@H]2O)cc1 ZINC000584905280 KC Annotated Mild Cc1cc2c3c(c1C)C(C)(C)C[C@@H](S(=O)(=O)O)N3c1c(O)nc(O)nc1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O ZINC000584905445 KC Annotated Anodyne O=P(O)(O)Oc1cc(-c2cc(OP(=O)(O)O)c(OP(=O)(O)O)c(OP(=O)(O)O)c2)cc(OP(=O)(O)O)c1OP(=O)(O)O ZINC000584905521 KC Annotated Anodyne NC(=O)C[C@H](N)C(=O)N1CCC(Nc2ccc3cn(S(=O)(=O)c4ccc(O)cc4O)cc3c2)CC1 ZINC000584905678 KC Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@@H](O)[C@@H]4[C@H]([C@H](C)C[C@]5(O)OC(=O)[C@@](C)(O)[C@]45C)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@@]12C ZINC000584905692 KC Annotated Anodyne COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@@H]3O[C@@H]1C[C@@H](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000058500314 KC Annotated Clean C[C@H]1C[C@H](O)N(CCCC2OCC3(CO2)COC(CCCN2C(=S)N[C@@H](C)C[C@@H]2O)OC3)C(=S)N1 ZINC000058517407 KC Annotated Anodyne O=C(NC1CC1)[C@H]1O[C@@H](N2C=N[C@H]3C(NCCc4cn(Cc5ccccn5)c5ccccc45)=NC=N[C@@H]32)[C@H](O)[C@@H]1O ZINC000058519699 KC 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)CCl)[C@H](O)[C@H](C)O1 ZINC000058519709 KC 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](C)N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000058543413 KC Annotated Clean CO[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1OC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2CC[C@@H]4C)CC1 ZINC000058546792 KC Annotated Anodyne COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)[C@@H]4C(=O)C[C@@H](C)[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C(=O)[C@@H]1C(=O)C[C@@H](C)[C@@H]2O ZINC000058553647 KC Annotated Anodyne O=c1c2c(oc3cc(O)c(-c4cc(O)c5oc6cc(O)cc(O)c6c(=O)c5c4O)c(O)c13)[C@H](O)CC[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000058576122 KC Annotated Bother CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c(c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)[C@H](O)C[N+]4(C)C)C1=O ZINC000058580874 KC Annotated Mild in-vivo COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NCCCC(=O)O)[C@@H](O)[C@H](C)O1 ZINC000058599785 KC Annotated Anodyne CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C=C2CCCC[C@@H]2n2c(=O)n(C[C@H](CCC(=O)O)NC(=O)Cc3ccccc3)c(=O)n21 ZINC000058632249 KC 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](N2CCOC[C@@H]2C#N)[C@@H](O)[C@H](C)O1 ZINC000058635738 KC 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)CBr)[C@H](O)[C@H](C)O1 ZINC000058635812 KC 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](N2CCOC[C@@H]2C#N)[C@H](O)[C@H](C)O1 ZINC000058638386 KC Annotated Mild in-vitro Cc1onc(-c2ccccc2)c1C(=O)N[C@H](C(=O)OC[C@H](N)C(=O)O)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1 ZINC000058638493 KC Annotated Anodyne COC(=O)[C@H](CCCCN(O)C(C)=O)NC(=O)[C@@H](CCCCN(O)C(C)=O)NC(=O)c1cccc(O)c1O ZINC000058638710 KC 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](O)[C@@H](O)[C@H](C)O2)[C@H](C)O1 ZINC000058639071 KC Annotated Clean O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1CN1CCSCC1)[C@@H]1[C@H]3[C@@H]2C(=O)N(CN3CCSCC3)C(=O)[C@@H]21 ZINC000058643598 KC Annotated Anodyne CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C=C[C@@H](CCNC(=O)Cc2ccc(Cl)cc2)n2c(=O)n(CCCC(=O)O)c(=O)n21 ZINC000058661103 KC Annotated Anodyne CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Cn1c2nc(=O)n(CCO)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O ZINC000058692521 KC Annotated Anodyne Cc1c2c(cc(O)c1-c1nc3cncc(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 ZINC000586917194 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3c(Cl)ncnc3[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 ZINC000586917209 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586917275 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cccnc3[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 ZINC000586917281 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(C#N)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 ZINC000586917293 KC Annotated Mild Cc1c2c(cc(O)c1-c1nc3cc4c(cc3[nH]1)OC(F)(F)O4)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 ZINC000586917298 KC Annotated Clean COc1ccc2nc(-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 ZINC000586917343 KC Annotated Clean CC1=C(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)NNC(=O)C1 ZINC000586917354 KC Annotated Clean Cc1cc2[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)nc2cc1[N+](=O)[O-] ZINC000586917363 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(C(=O)O)cc3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586917386 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc([N+](=O)[O-])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 ZINC000586917389 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(C(=O)O)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 ZINC000586917391 KC 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]c2cc1C ZINC000586917395 KC 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]c2n1 ZINC000586917404 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(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 ZINC000586917405 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3nc(Cl)c[nH]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 ZINC000586917418 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cccc(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 ZINC000586917433 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc4c(cc3[nH]1)OCCCO4)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 ZINC000586917457 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(Cl)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 ZINC000586917463 KC Annotated Clean CCOC(=O)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]c2c1 ZINC000586917482 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccnc(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 ZINC000586917490 KC Annotated Clean CCOC(=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 ZINC000586917494 KC Annotated Clean COc1nccc2nc(-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 ZINC000586917506 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(CCO)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 ZINC000586917543 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3c(Br)ccnc3[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 ZINC000586917892 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(CO)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 ZINC000586917936 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3nc(Br)c[nH]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 ZINC000586917960 KC Annotated Clean COc1ccc2nc(-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]c2n1 ZINC000586917983 KC Annotated Clean Cc1cc2[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)nc2c(C)n1 ZINC000586918004 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc4c(cc3[nH]1)NC(=O)CC4)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 ZINC000586918031 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(C(=O)N(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 ZINC000586918075 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc4cn[nH]c4cc3[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 ZINC000586918089 KC 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]c2cc1OC ZINC000586918133 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccccc3[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 ZINC000586918138 KC Annotated Clean COC(=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]c2c1OC ZINC000586918165 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cncc(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 ZINC000586918181 KC Annotated Clean COC(=O)c1cccc2nc(-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 ZINC000586918182 KC 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]c2cn1 ZINC000586918234 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc([N+](=O)[O-])cc3[nH]1)C(=O)c1c(O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1C2=O ZINC000586918368 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(S(=O)(=O)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 ZINC000586918401 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc4nc(O)[nH]c4cc3[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 ZINC000586918428 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(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 ZINC000586918443 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3c(F)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 ZINC000586918446 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(Cl)nc(C#N)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 ZINC000586918504 KC Annotated Mild Cc1c2c(cc(O)c1-c1nc3ccc(Br)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 ZINC000586918522 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(F)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 ZINC000586918535 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc4c(cc3[nH]1)OCCO4)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 ZINC000586918566 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccnc(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 ZINC000586918593 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc([C@H](N)N=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 ZINC000586918654 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc([C@@H](N)N=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 ZINC000586918662 KC Annotated Clean Cc1cnc2[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 ZINC000586918665 KC 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]c2c1 ZINC000586918673 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cncc(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 ZINC000586918704 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(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 ZINC000586918802 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(OCCN(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 ZINC000586918818 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(-n4cccn4)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 ZINC000586918823 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(F)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 ZINC000586918824 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(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 ZINC000586918830 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(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 ZINC000586918844 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(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 ZINC000586918870 KC Annotated Clean COc1cc(OC)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 ZINC000586918871 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3c(C)ccnc3[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 ZINC000586918875 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cccc(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 ZINC000586918876 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cccc(C#N)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 ZINC000586918878 KC Annotated Mild Cc1c2c(cc(O)c1-c1nc3c(F)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 ZINC000586918881 KC 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]c2cc1F ZINC000586918901 KC Annotated Clean COC(=O)c1cc2[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)nc2cc1OC ZINC000586918928 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(Br)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 ZINC000586918946 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cnccc3[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 ZINC000586918950 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cccc([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 ZINC000586918983 KC Annotated Clean COc1cccc2nc(-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 ZINC000586918985 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cnc(C(F)(F)F)[nH]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 ZINC000586919002 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(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 ZINC000586919008 KC Annotated Clean COc1cncc2nc(-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 ZINC000586919013 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3c(C)nccc3[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 ZINC000586919027 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(C#N)c(C#N)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 ZINC000586919028 KC Annotated Mild CC(=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 ZINC000586919032 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc4c(cc3[nH]1)OCO4)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 ZINC000586919051 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cccc(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 ZINC000586919104 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3[nH]c(O)nc(NCc4ccccc4)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 ZINC000586919121 KC Annotated Clean CCCCNS(=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 ZINC000586919140 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cc(I)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 ZINC000586919154 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3ccc(CN4CCOCC4)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 ZINC000586919194 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3cccc(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 ZINC000586919222 KC Annotated Clean CCN(CC)S(=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 ZINC000586919470 KC Annotated Clean Cc1c2c(cc(O)c1-c1nc3c(S)nc(S)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 ZINC000586921366 KC Annotated Clean CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c(O)nc(N)nc4[nH]3)cccc12 ZINC000586934400 KC Annotated Anodyne CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c(O)nc(N)nc4[nH]3)cccc12 ZINC000586934401 KC Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586935034 KC Annotated Anodyne COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@H](C)O)cc1 ZINC000586935037 KC Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@@H](C)O)cc1 ZINC000586935039 KC Annotated Anodyne COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)[C@H](C)O)cc1 ZINC000586935040 KC Annotated Anodyne N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 ZINC000586940419 KC Annotated Mild O=C(c1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1)N1CCN(CCO)CC1 ZINC000586942145 KC Annotated Anodyne CNS(=O)(=O)NCc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 ZINC000586943518 KC Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)CC2)CC1 ZINC000586955831 KC Annotated Anodyne CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)CC2)CC1 ZINC000586956020 KC 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(c(O)ccc3n1)C(=O)c1ccccc1-2 ZINC000586987552 KC 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(c(O)ccc3n1)C(=O)c1ccccc1-2 ZINC000586987557 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@@H](O)c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000586988639 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000586988640 KC Annotated Anodyne CC(=O)[C@@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)[C@@]1(O)C(C)=O ZINC000586988856 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)[C@@]1(O)C(C)=O ZINC000586988857 KC Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cncnc2[nH]1 ZINC000587045004 KC Annotated Anodyne N=c1[nH]c2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc-2c(Cl)[nH]1 ZINC000587045027 KC Annotated Anodyne Nc1cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2cn1 ZINC000587045062 KC Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 ZINC000587045088 KC Annotated Anodyne NS(=O)(=O)c1cccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587045187 KC Annotated Anodyne Nc1ncnc2[nH]c(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc12 ZINC000587045543 KC Annotated Anodyne NNC(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587045722 KC Annotated Reactive N=c1[nH]cc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc-2[nH]1 ZINC000587045779 KC Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ncc[nH]c-2n1 ZINC000587045782 KC Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2c(O)nc(S)nc2[nH]1 ZINC000587045793 KC Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2c(O)ncnc2[nH]1 ZINC000587045814 KC Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cnncc2[nH]1 ZINC000587045817 KC Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2c(O)nc(O)nc2[nH]1 ZINC000587045818 KC Annotated Anodyne NS(=O)(=O)c1ccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2c1 ZINC000587046104 KC Annotated Anodyne N#Cc1nc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c2nc1C#N ZINC000587046106 KC Annotated Mild Nc1nccc2nc(CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)[nH]c12 ZINC000587046199 KC Annotated Anodyne O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2cnnc(O)c2[nH]1 ZINC000587046226 KC 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(cccc3n1)C(=O)c1ccccc1-2 ZINC000587105568 KC 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(cccc3n1)C(=O)c1ccccc1-2 ZINC000587105569 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@@H](O)c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587106861 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587106865 KC Annotated Anodyne CC(=O)[C@@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)[C@@]1(O)C(C)=O ZINC000587108001 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)[C@@]1(O)C(C)=O ZINC000587108003 KC Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c[nH]c(=N)[nH]c-2n1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 ZINC000587124845 KC Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(O)nc(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 ZINC000587126711 KC Annotated Anodyne CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c(O)nc(O)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 ZINC000587126866 KC Annotated Anodyne O=C(c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1)N1CCN(CCO)CC1 ZINC000587182445 KC Annotated Anodyne O=C(O)c1nn(Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1I ZINC000587185985 KC Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2c1 ZINC000587218342 KC Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2c1 ZINC000587218344 KC Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2c1 ZINC000587218345 KC Annotated Anodyne COc1ccccc1NS(=O)(=O)c1ccc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2c1 ZINC000587218346 KC Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587218445 KC Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587218451 KC Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587218453 KC Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587218454 KC Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc1-2 ZINC000587219306 KC Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc1-2 ZINC000587219310 KC Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc1-2 ZINC000587219313 KC Annotated Anodyne Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc1-2 ZINC000587219315 KC Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c3c2)cc1 ZINC000587219819 KC Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c3c2)cc1 ZINC000587219821 KC Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c3c2)cc1 ZINC000587219823 KC Annotated Anodyne COc1ccc(NS(=O)(=O)c2ccc3nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c3c2)cc1 ZINC000587219825 KC Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587220995 KC Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587221001 KC Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587221003 KC Annotated Anodyne Cc1c(NS(=O)(=O)c2ccc3nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587221008 KC Annotated Anodyne CCCCCCCCOc1cc2nc(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)[nH]c2cc1Br ZINC000587224789 KC Annotated Mild NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1 ZINC000587226330 KC Annotated Reactive CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2cc3nc(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)[nH]c3cc21 ZINC000587227300 KC Annotated Clean CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2c1ccc1nc(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)[nH]c21 ZINC000587227357 KC Annotated Clean Cc1c(NS(=O)(=O)c2ccc3nc(CNCCNCC(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C ZINC000587228778 KC Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(O)nc(O)nc2[nH]1 ZINC000587230123 KC Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c(O)nc(N)nc2[nH]1 ZINC000587230853 KC Annotated Anodyne CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c[nH]c(=N)[nH]c-2n1 ZINC000587231040 KC Annotated Anodyne CCCCCCCCOc1cc2nc(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]c2cc1Br ZINC000587233398 KC Annotated Mild CCCCCCCCOc1cc2nc(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]c2cc1Br ZINC000587233405 KC Annotated Mild CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1)C(N)=O ZINC000587234209 KC Annotated Reactive CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1)C(N)=O ZINC000587234216 KC Annotated Reactive CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235191 KC Annotated Anodyne CCCCCOc1cc2nc([C@]3(O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[nH]c2cc1Br ZINC000587235209 KC Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235421 KC Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235735 KC Annotated Bother CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3cc4c(cc3[nH]2)C2(OC4=O)c3ccc(OC(C)=O)cc3Oc3cc(OC(C)=O)ccc32)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587235982 KC Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO ZINC000587236065 KC Annotated Reactive CCCCOc1cc2nc([C@]3(O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[nH]c2cc1Br ZINC000587236071 KC Annotated Anodyne CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cccc(C(=O)OC)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 ZINC000587271106 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cccc(C(=O)OC)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 ZINC000587271107 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cnc(C(F)(F)F)[nH]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 ZINC000587271110 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cnc(C(F)(F)F)[nH]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 ZINC000587271111 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(C(=O)OC)c(OC)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 ZINC000587271114 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(C(=O)OC)c(OC)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 ZINC000587271115 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cccc(C(=O)OC)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271134 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1nc2cccc(C(=O)OC)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271135 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(=O)OC)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 ZINC000587271148 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(C(=O)OC)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 ZINC000587271149 KC 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)cc(OC)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271166 KC 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)cc(OC)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271167 KC 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)nc(C)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271185 KC 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)nc(C)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271186 KC 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)O)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271209 KC 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)OCCO3)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271213 KC 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)O)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271214 KC 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)OCCO3)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271216 KC 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)nc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271241 KC 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)nc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271243 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(OC)c(C(=O)OC)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 ZINC000587271297 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(OC)c(C(=O)OC)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 ZINC000587271300 KC 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#N)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271371 KC 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](Cc1nc2ccc(C#N)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271376 KC 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(OC)ncc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271389 KC 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)ncc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271390 KC 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](Cc1nc2cc3nc(O)[nH]c3cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271396 KC 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](Cc1nc2cc3nc(O)[nH]c3cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271402 KC 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)OCC(=O)N3)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271410 KC 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(C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271418 KC 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(C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271419 KC 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)OCC(=O)N3)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271423 KC 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(OCCN(C)C)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271441 KC 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(OCCN(C)C)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271443 KC 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(C(=O)O)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271597 KC 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(C(=O)O)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271598 KC 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](Cc1nc2ccnc(O)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271602 KC 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](Cc1nc2ccnc(O)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271603 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(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 ZINC000587271619 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(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 ZINC000587271620 KC 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)ccnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271627 KC 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)ccnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271628 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(F)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 ZINC000587271644 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(F)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 ZINC000587271645 KC 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(F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271655 KC 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(F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271657 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(C)ccnc2[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 ZINC000587271662 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(C)ccnc2[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 ZINC000587271663 KC 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)OCO3)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271742 KC 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)OCO3)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271746 KC 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(CN3CCOCC3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271822 KC 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(CN3CCOCC3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271825 KC 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](Cc1nc2cc3cn[nH]c3cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271870 KC 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](Cc1nc2cc3cn[nH]c3cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271874 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(C(=O)OC)ccnc2[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 ZINC000587271877 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(C(=O)OC)ccnc2[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 ZINC000587271879 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc3c(cc2[nH]1)NC(=O)CC3)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271884 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc3c(cc2[nH]1)NC(=O)CC3)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271887 KC 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(=O)OC)c(OC)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587271981 KC 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(=O)OC)c(OC)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587271984 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(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 ZINC000587271992 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(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 ZINC000587271998 KC 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(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272013 KC 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(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272017 KC 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](Cc1nc2ccnc(OC)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272038 KC 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](Cc1nc2ccnc(OC)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272039 KC 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(I)cnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272042 KC 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(I)cnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272043 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(OC)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 ZINC000587272048 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(OC)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 ZINC000587272049 KC 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)N(C)C)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272099 KC 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)N(C)C)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272100 KC 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(S)nc(S)nc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272109 KC 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(S)nc(S)nc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272110 KC 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(C3=C(C)CC(=O)NN3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272112 KC 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(C3=C(C)CC(=O)NN3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272113 KC 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(=O)OC)ccnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272123 KC 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(=O)OC)ccnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272124 KC Annotated Bother CCCCNS(=O)(=O)c1ccc2nc(CC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[C@H](C)O)[nH]c2c1 ZINC000587272190 KC Annotated Bother CCCCNS(=O)(=O)c1ccc2nc(CC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H](C)O)[nH]c2c1 ZINC000587272205 KC 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(C)(=O)=O)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272262 KC 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(C)(=O)=O)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272265 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(N3CCN(C)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 ZINC000587272278 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(N3CCN(C)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 ZINC000587272279 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc3c(cc2[nH]1)OCC(=O)N3)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272287 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc3c(cc2[nH]1)OCC(=O)N3)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272288 KC 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](Cc1nc2cnc(Cl)[nH]c-2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272320 KC 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](Cc1nc2cnc(Cl)[nH]c-2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272321 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cncc(OC)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 ZINC000587272327 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cncc(OC)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 ZINC000587272328 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(Cl)ccnc2[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 ZINC000587272381 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2c(Cl)ccnc2[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 ZINC000587272383 KC 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#N)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272413 KC 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](Cc1nc2cccc(C#N)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272414 KC Annotated Mild CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccnc(OC)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 ZINC000587272416 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccnc(OC)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 ZINC000587272418 KC 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(O)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272424 KC 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(O)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272427 KC 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([N+](=O)[O-])c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272515 KC 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([N+](=O)[O-])c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272516 KC 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](Cc1nc2cnccc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272661 KC 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](Cc1nc2cnccc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272662 KC 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)cnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272741 KC 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)cnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272743 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc([N+](=O)[O-])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 ZINC000587272843 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc([N+](=O)[O-])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 ZINC000587272846 KC 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)O)c(F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587272850 KC 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)O)c(F)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587272852 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(C#N)cc(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587272928 KC 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](Cc1nc2ccc(S(=O)(=O)CC)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273219 KC 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)CC)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273223 KC 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(OC)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273272 KC 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(OC)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273276 KC Annotated Bother Cc1c(Br)cnc2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc12 ZINC000587273330 KC Annotated Bother Cc1nc2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc2cc1Br ZINC000587273343 KC 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(N3CCN(C)CC3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273462 KC 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(N3CCN(C)CC3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273463 KC Annotated Bother CCCCNS(=O)(=O)c1ccc2nc(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]c2c1 ZINC000587273465 KC Annotated Bother CCCCNS(=O)(=O)c1ccc2nc(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]c2c1 ZINC000587273466 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273472 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273541 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273599 KC Annotated Bother CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000587273613 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(-n4cccn4)c(F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587273617 KC Annotated Bother COC(=O)c1cc(Cl)c2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc2c1 ZINC000587273700 KC Annotated Bother COC(=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 ZINC000587273743 KC 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)ncc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273760 KC 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)ncc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273761 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(I)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 ZINC000587273762 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(I)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 ZINC000587273763 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Cl)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 ZINC000587273766 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cc(Cl)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 ZINC000587273767 KC 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](Cc1nc2cnc(C(F)(F)F)[nH]c-2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273791 KC 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](Cc1nc2cnc(C(F)(F)F)[nH]c-2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273792 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(C3=C(C)CC(=O)NN3)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 ZINC000587273799 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(C3=C(C)CC(=O)NN3)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 ZINC000587273801 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(C#N)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 ZINC000587273846 KC Annotated Mild CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(C#N)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 ZINC000587273848 KC 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(C)ccnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273882 KC 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)ccnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273883 KC 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(C(=O)OC)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273885 KC 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(C(=O)OC)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273888 KC 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(C#N)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587273909 KC 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(Cl)nc(C#N)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587273911 KC Annotated Mild Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(Br)c(O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274029 KC 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)cnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274135 KC 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)cnc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274136 KC Annotated Bother COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4O[C@@H](OCCn5c([N+](=O)[O-])cnc5C)[C@H](O)[C@@H](O)[C@@H]4O)[nH]c3c2)cc1 ZINC000587274151 KC 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)N(CC)CC)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274310 KC 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)N(CC)CC)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274312 KC 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(S(=O)(=O)N(C)C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274327 KC 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(S(=O)(=O)N(C)C)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274329 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(F)cnc(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274356 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(I)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274380 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(Br)cnc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274488 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(OCCN(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 ZINC000587274553 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274554 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2ccc(OCCN(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 ZINC000587274555 KC 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](Cc1nc2ccnc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O ZINC000587274581 KC 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](Cc1nc2ccnc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O ZINC000587274582 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cnc(Cl)[nH]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 ZINC000587274617 KC Annotated Bother CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCc1nc2cnc(Cl)[nH]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 ZINC000587274618 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274723 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(I)cnc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274816 KC Annotated Bother CCOC(=O)Cc1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000587274823 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274836 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Br)cc(C(=O)O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274934 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(Cl)c(Br)cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587274992 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(I)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275036 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275069 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275074 KC Annotated Clean Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(OCCN(C)C)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275087 KC Annotated Bother COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000587275145 KC Annotated Bother CCCCNS(=O)(=O)c1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 ZINC000587275169 KC Annotated Bother Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(I)cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O ZINC000587275188 KC Annotated Bother Nc1nccc([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)n1 ZINC000587281441 KC Annotated Reactive Nc1nccc([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)n1 ZINC000587281445 KC Annotated Reactive C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)[C@]4(Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@@H]3C(=O)N21 ZINC000587289112 KC Annotated Mild C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)[C@@]4(Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@H]3C(=O)N21 ZINC000587289375 KC Annotated Mild C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)[C@]4(Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@H]3C(=O)N21 ZINC000587289376 KC Annotated Mild C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)[C@@]4(Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)[C@@H]3C(=O)N21 ZINC000587289377 KC Annotated Mild C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@@]4(Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)C(=O)[C@H]3C(=O)N21 ZINC000587291641 KC Annotated Anodyne C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@]4(Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)C(=O)[C@H]3C(=O)N21 ZINC000587291643 KC Annotated Anodyne C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@]4(Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)C(=O)[C@@H]3C(=O)N21 ZINC000587291644 KC Annotated Anodyne C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)[C@@]4(Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)C(=O)[C@@H]3C(=O)N21 ZINC000587291647 KC 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)Nc4c(F)cc([N+](=O)[O-])cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291668 KC Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(=O)Nc4c(F)cc([N+](=O)[O-])cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587291669 KC Annotated Bother CN(C)/C=C/[C@@]1(c2cnccn2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293135 KC Annotated Anodyne CN(C)/C=C/[C@]1(c2cnccn2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293139 KC Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(=O)Nc4cc(F)c([N+](=O)[O-])cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293323 KC Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(=O)Nc4cc(F)c([N+](=O)[O-])cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587293325 KC Annotated Bother Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[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)N2C)o1 ZINC000587293941 KC Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[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)N2C)o1 ZINC000587293942 KC Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@@H](C(=O)NCc3ccc(F)cc3)[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)N2C)o1 ZINC000587293943 KC Annotated Anodyne Cc1nnc(C(=O)NC(C)(C)C2=N[C@@H](C(=O)NCc3ccc(F)cc3)[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)N2C)o1 ZINC000587293944 KC Annotated Anodyne N#CC[C@]1([C@@H]2CCCOC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294105 KC Annotated Mild N#CC[C@@]1([C@@H]2CCCOC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294107 KC Annotated Mild N#CC[C@]1([C@H]2CCCOC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294109 KC Annotated Mild N#CC[C@@]1([C@H]2CCCOC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294112 KC Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(C(=O)Nc4c([N+](=O)[O-])cc(F)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294381 KC Annotated Bother O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(C(=O)Nc4c([N+](=O)[O-])cc(F)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587294383 KC Annotated Bother Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587295326 KC Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc([C@]3(C)Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587295333 KC Annotated Anodyne C[C@@H](O)[C@H]1C(=O)N2[C@@H]1C[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587297155 KC Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@]3(C[C@H]12)Oc1cc(O[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 ZINC000587297156 KC Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@@H]1C[C@@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587297157 KC Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@]3(C[C@H]12)Oc1cc(O[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 ZINC000587297158 KC Annotated Bother C[C@H](O)[C@@H]1C(=O)N2[C@@H]1C[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587297159 KC Annotated Bother C[C@@H](O)[C@H]1C(=O)N2[C@@H]1C[C@]1(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000587297160 KC Annotated Bother C[C@@H](O)[C@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@]3(C[C@H]12)Oc1cc(O[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 ZINC000587297333 KC Annotated Bother C[C@@H](O)[C@H]1C(=O)N2[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@]3(C[C@H]12)Oc1cc(O[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 ZINC000587297334 KC Annotated Bother CN1C(=O)[C@H]([N+](=O)[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 ZINC000587297401 KC Annotated Mild CN1C(=O)[C@@H]([N+](=O)[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 ZINC000587297402 KC Annotated Mild CN1C(=O)[C@H]([N+](=O)[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 ZINC000587297403 KC Annotated Mild CN1C(=O)[C@@H]([N+](=O)[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 ZINC000587297404 KC Annotated Mild Cc1nn(C)c(C)c1[C@@]1(CN2CCOCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297526 KC Annotated Anodyne Cc1nn(C)c(C)c1[C@]1(CN2CCOCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297529 KC Annotated Anodyne NC[C@@]1(c2ncn(Cc3ccccc3)c2N)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297698 KC Annotated Anodyne NC[C@]1(c2ncn(Cc3ccccc3)c2N)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297699 KC Annotated Anodyne CN(C)/C=C/[C@]1(c2nn(C)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 ZINC000587297727 KC Annotated Bother CN(C)/C=C\[C@@]1(c2nn(C)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 ZINC000587297729 KC Annotated Bother CN(C)/C=C/[C@@]1(c2nn(C)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 ZINC000587297730 KC Annotated Bother CN(C)/C=C\[C@]1(c2nn(C)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 ZINC000587297732 KC Annotated Bother Cc1nn(C)cc1[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 ZINC000587297836 KC Annotated Anodyne Cc1nn(C)cc1[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 ZINC000587297839 KC Annotated Anodyne Cc1nn(C)cc1[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 ZINC000587297841 KC Annotated Anodyne Cc1nn(C)cc1[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 ZINC000587297843 KC Annotated Anodyne Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297927 KC Annotated Anodyne Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297930 KC Annotated Anodyne C[C@]1(CCn2cnc([N+](=O)[O-])n2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297965 KC Annotated Bother C[C@@]1(CCn2cnc([N+](=O)[O-])n2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297966 KC Annotated Bother C[C@@]1(Cn2ccc([N+](=O)[O-])n2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297994 KC Annotated Bother C[C@]1(Cn2ccc([N+](=O)[O-])n2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587297996 KC Annotated Bother CCn1ncc([C@@]2(CN3CCOCC3)Oc3cc(O[C@@H]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 ZINC000587298007 KC Annotated Anodyne CCn1ncc([C@]2(CN3CCOCC3)Oc3cc(O[C@@H]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 ZINC000587298008 KC Annotated Anodyne CCn1cc([C@@]2(CN3CCOCC3)Oc3cc(O[C@@H]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 ZINC000587298010 KC Annotated Anodyne CCn1cc([C@]2(CN3CCOCC3)Oc3cc(O[C@@H]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 ZINC000587298011 KC Annotated Anodyne Cc1nn(C)cc1[C@@]1(CC#N)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587298118 KC Annotated Mild Cc1nn(C)cc1[C@]1(CC#N)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587298121 KC Annotated Mild Cc1c([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)cnn1C ZINC000587298675 KC Annotated Mild Cc1c([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)cnn1C ZINC000587298677 KC Annotated Mild Cc1cc([N+](=O)[O-])nn1C[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 ZINC000587298908 KC Annotated Bother Cc1cc([N+](=O)[O-])nn1C[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 ZINC000587298925 KC Annotated Bother 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)cn1 ZINC000587299061 KC 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)cn1 ZINC000587299062 KC Annotated Mild C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)[C@]1(C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299140 KC Annotated Clean C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)[C@@]1(C(=[N+]=[N-])C(=O)OCc2ccc([N+](=O)[O-])cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299141 KC Annotated Clean Cc1nn(C)cc1[C@@]1(CCN2CCOCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299179 KC Annotated Anodyne Cc1nn(C)cc1[C@]1(CCN2CCOCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587299184 KC Annotated Anodyne Nc1ncc2c(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 ZINC000587299276 KC Annotated Anodyne Nc1ncc2c(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 ZINC000587299280 KC Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@@]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 ZINC000587299289 KC Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1[C@]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 ZINC000587299295 KC Annotated Anodyne Cc1c([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)cnn1C ZINC000587299633 KC Annotated Anodyne Cc1c([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)cnn1C ZINC000587299634 KC Annotated Anodyne Cc1c([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)cnn1C ZINC000587299636 KC Annotated Anodyne Cc1c([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)cnn1C ZINC000587299640 KC Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@]1(Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1C3=O ZINC000587299861 KC Annotated Anodyne CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)[C@@]1(Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)c1ccccc1C3=O ZINC000587299862 KC Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@]1(CO)Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587299883 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@]1(CO)Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000587299884 KC Annotated Clean CCOC(=O)[C@H]1Cc2c(nc(C)n2C)[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 ZINC000587300117 KC Annotated Anodyne CCOC(=O)[C@@H]1Cc2c(nc(C)n2C)[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 ZINC000587300120 KC Annotated Anodyne CCOC(=O)[C@H]1Cc2c(nc(C)n2C)[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 ZINC000587300125 KC Annotated Anodyne CCOC(=O)[C@@H]1Cc2c(nc(C)n2C)[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 ZINC000587300128 KC Annotated Anodyne CCn1cc([C@@]2(CN3CCOCC3)Oc3cc(O[C@@H]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 ZINC000587300525 KC Annotated Anodyne CCn1cc([C@]2(CN3CCOCC3)Oc3cc(O[C@@H]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 ZINC000587300526 KC Annotated Anodyne Cc1nn(C)cc1[C@@]1(CN2CCOCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587300863 KC Annotated Anodyne Cc1nn(C)cc1[C@]1(CN2CCOCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587300864 KC 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(CN4CCCCCC4)OCC2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301113 KC 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(CN4CCCCCC4)OCC2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301117 KC Annotated Anodyne Cn1cc2c(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 ZINC000587301820 KC Annotated Anodyne Cn1cc2c(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 ZINC000587301821 KC 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(CN4CCCCC4)OCC2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301837 KC 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(CN4CCCCC4)OCC2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587301838 KC Annotated Anodyne O=Cc1cnc2n1C=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 ZINC000587301855 KC Annotated Anodyne O=Cc1cnc2n1C=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 ZINC000587301859 KC Annotated Anodyne CCOC(=O)N1CCN(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 ZINC000587302496 KC Annotated Anodyne CCOC(=O)N1CCN(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 ZINC000587302498 KC Annotated Anodyne Cc1cccn2c(=O)c([C@@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(N3CCC(C(N)=O)CC3)nc12 ZINC000587303065 KC Annotated Anodyne Cc1cccn2c(=O)c([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)c(N3CCC(C(N)=O)CC3)nc12 ZINC000587303073 KC 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(N3CCN(C)CC3)nc12 ZINC000587303185 KC 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(N3CCN(C)CC3)nc12 ZINC000587303193 KC 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(N3CCN(CCO)CC3)nc12 ZINC000587303430 KC 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(N3CCN(CCO)CC3)nc12 ZINC000587303431 KC Annotated Anodyne Cc1c([C@@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cnc2nncn12 ZINC000587303667 KC Annotated Anodyne Cc1c([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cnc2nncn12 ZINC000587303670 KC Annotated Anodyne Cc1ccc2nc(N3CCOCC3)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 ZINC000587303759 KC Annotated Anodyne Cc1ccc2nc(N3CCOCC3)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 ZINC000587303760 KC Annotated Anodyne NC(=O)C1CCN(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 ZINC000587303934 KC Annotated Anodyne NC(=O)C1CCN(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 ZINC000587303936 KC Annotated Anodyne Cc1ccc2nc(N3CCN(C)CC3)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 ZINC000587304202 KC Annotated Anodyne Cc1ccc2nc(N3CCN(C)CC3)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 ZINC000587304204 KC Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)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 ZINC000587304233 KC Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)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 ZINC000587304237 KC Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)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 ZINC000587304241 KC Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)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 ZINC000587304244 KC Annotated Anodyne C#CCN1C(=O)[C@@H](C(=O)OCC)[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)c2cccnc21 ZINC000587304279 KC Annotated Mild C#CCN1C(=O)[C@H](C(=O)OCC)[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)c2cccnc21 ZINC000587304284 KC Annotated Mild C#CCN1C(=O)[C@H](C(=O)OCC)[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)c2cccnc21 ZINC000587304286 KC Annotated Mild C#CCN1C(=O)[C@@H](C(=O)OCC)[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)c2cccnc21 ZINC000587304288 KC Annotated Mild CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)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 ZINC000587304393 KC Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)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 ZINC000587304397 KC Annotated Anodyne CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)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 ZINC000587304399 KC Annotated Anodyne CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)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 ZINC000587304401 KC Annotated Anodyne Cc1ccc2nc(N3CCN(CCO)CC3)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 ZINC000587304589 KC Annotated Anodyne Cc1ccc2nc(N3CCN(CCO)CC3)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 ZINC000587304590 KC Annotated Anodyne C#CCN1C(=O)[C@@H](C(=O)OCC)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccc(C)nc21 ZINC000587304648 KC Annotated Mild C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccc(C)nc21 ZINC000587304649 KC Annotated Mild C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccc(C)nc21 ZINC000587304652 KC Annotated Mild C#CCN1C(=O)[C@@H](C(=O)OCC)[C@]2(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2ccc(C)nc21 ZINC000587304654 KC Annotated Mild C[C@@]1(c2c[nH]c(C(=O)N3CCC[C@@H](CO)C3)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 ZINC000587304779 KC Annotated Anodyne C[C@@]1(c2c[nH]c(C(=O)N3CCC[C@H](CO)C3)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 ZINC000587304781 KC Annotated Anodyne C[C@]1(c2c[nH]c(C(=O)N3CCC[C@H](CO)C3)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 ZINC000587304782 KC Annotated Anodyne C[C@]1(c2c[nH]c(C(=O)N3CCC[C@@H](CO)C3)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 ZINC000587304784 KC Annotated Anodyne CCC1=C(C)N[C@H]2N(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)C1=O ZINC000587305719 KC Annotated Anodyne CCC1=C(C)N[C@H]2N(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)C1=O ZINC000587305721 KC Annotated Anodyne CCC1=C(C)N[C@@H]2N(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)C1=O ZINC000587305722 KC Annotated Anodyne CCC1=C(C)N[C@@H]2N(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)C1=O ZINC000587305724 KC Annotated Anodyne C#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 ZINC000587305739 KC Annotated Mild C#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 ZINC000587305740 KC Annotated Mild CCOC(=O)[C@@H]1C[C@@H]2C[C@@]3(CC[C@@H]2CN1)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 ZINC000587306568 KC Annotated Anodyne CCOC(=O)[C@@H]1C[C@@H]2C[C@@]3(CC[C@H]2CN1)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 ZINC000587306570 KC Annotated Anodyne CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1)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 ZINC000587306573 KC Annotated Anodyne CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1)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 ZINC000587306574 KC Annotated Anodyne Nc1cccc2c1OC(c1nn[nH]n1)=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 ZINC000587306811 KC Annotated Anodyne Nc1cccc2c1OC(c1nn[nH]n1)=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 ZINC000587306814 KC Annotated Anodyne CN1C=N[C@@H]2[C@H]1C(=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 ZINC000587307068 KC Annotated Anodyne CN1C(=O)N(CCCC[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(=O)[C@H]2[C@H]1N=CN2C ZINC000587307072 KC Annotated Anodyne CN1C=N[C@@H]2[C@H]1C(=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 ZINC000587307080 KC Annotated Anodyne CN1C(=O)N(CCCC[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(=O)[C@H]2[C@H]1N=CN2C ZINC000587307085 KC Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](C[C@@H]2NCCC[C@@H]2O)(Cn2cnc4ccccc4c2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587308250 KC Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](C[C@@H]2NCCC[C@H]2O)(Cn2cnc4ccccc4c2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587308255 KC Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](C[C@H]2NCCC[C@H]2O)(Cn2cnc4ccccc4c2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587308256 KC Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](C[C@H]2NCCC[C@@H]2O)(Cn2cnc4ccccc4c2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587308264 KC Annotated Anodyne CC1(C)O[C@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[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 ZINC000587313228 KC Annotated Anodyne CC1(C)O[C@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[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 ZINC000587313231 KC Annotated Anodyne CC1(C)O[C@@H]2CO[C@]3(COC(C)(C)O3)[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]2O1 ZINC000587313235 KC Annotated Anodyne CC1(C)O[C@@H]2CO[C@]3(COC(C)(C)O3)[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]2O1 ZINC000587313239 KC Annotated Anodyne Cc1nn(CCS(C)(=O)=O)c(C)c1[C@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313328 KC Annotated Anodyne Cc1nn(CCS(C)(=O)=O)c(C)c1[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587313350 KC Annotated Anodyne NC(=S)N/N=C(\c1ccccn1)[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 ZINC000587314187 KC Annotated Mild NC(=S)N/N=C(\c1ccccn1)[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 ZINC000587314192 KC Annotated Mild CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3S2(=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 ZINC000587315034 KC Annotated Anodyne CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3S2(=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 ZINC000587315037 KC 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@]12CCCO2 ZINC000587315064 KC 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@]12CCCO2 ZINC000587315066 KC Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CNS(=O)(=O)c4ccsc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315172 KC Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CNS(=O)(=O)c4ccsc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315179 KC 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]2N2CCS(=O)(=O)CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315362 KC 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]2N2CCS(=O)(=O)CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315365 KC 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]2N2CCS(=O)(=O)CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315367 KC 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]2N2CCS(=O)(=O)CC2)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315368 KC Annotated Anodyne CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)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 ZINC000587315435 KC Annotated Anodyne CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)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 ZINC000587315437 KC 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)Nc4ccc(S(=O)(=O)N5CCCCC5)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315450 KC 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)Nc4ccc(S(=O)(=O)N5CCCCC5)cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587315455 KC Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CC4=C5c6ccc(O)c(O)c6OC[C@@]5(O)CC4=CC2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316916 KC Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CC4=C5c6ccc(O)c(O)c6OC[C@]5(O)CC4=CC2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316918 KC Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CC4=C5c6ccc(O)c(O)c6OC[C@@]5(O)CC4=CC2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316921 KC Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CC4=C5c6ccc(O)c(O)c6OC[C@]5(O)CC4=CC2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587316924 KC Annotated Mild CSc1ncc([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)n1 ZINC000587317083 KC Annotated Anodyne CSc1ncc([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)n1 ZINC000587317086 KC Annotated Anodyne Nc1nc2c(s1)C[C@@]1(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 ZINC000587317467 KC Annotated Anodyne Nc1nc2c(s1)C[C@]1(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 ZINC000587317470 KC Annotated Anodyne C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@]1(O)[C@H](O)c3c(O)cccc3[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]21 ZINC000587317502 KC Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@@]1(O)[C@H]2[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(O)c2[C@H]1O ZINC000587317509 KC Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@@]1(O)[C@H]2[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(O)c2[C@H]1O ZINC000587317510 KC Annotated Mild C[C@@H]1CC(=O)C2=C(C1)C[C@H](O)[C@]1(O)[C@H](O)c3c(O)cccc3[C@@]3(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]21 ZINC000587317513 KC Annotated Mild O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H]([C@H]2O[C@@H]4OC5(CCCCC5)O[C@@H]4[C@H]2O[C@H](O)[C@H]2O[C@@H]4OC5(CCCCC5)O[C@@H]4[C@H]2O)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318306 KC Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H]([C@H]2O[C@@H]4OC5(CCCCC5)O[C@@H]4[C@H]2O[C@H](O)[C@H]2O[C@@H]4OC5(CCCCC5)O[C@@H]4[C@H]2O)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318314 KC Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H]([C@H]2O[C@@H]4OC5(CCCCC5)O[C@@H]4[C@H]2O[C@@H](O)[C@H]2O[C@@H]4OC5(CCCCC5)O[C@@H]4[C@H]2O)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318317 KC Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H]([C@H]2O[C@@H]4OC5(CCCCC5)O[C@@H]4[C@H]2O[C@@H](O)[C@H]2O[C@@H]4OC5(CCCCC5)O[C@@H]4[C@H]2O)[C@@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587318321 KC Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@@]3(C)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@@]2(C)[C@@]12CO2 ZINC000587318347 KC Annotated Anodyne CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](C[C@]3(C)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@@]2(C)[C@@]12CO2 ZINC000587318349 KC Annotated Anodyne CS(=O)(=O)c1ccc([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)cn1 ZINC000587318841 KC Annotated Reactive CS(=O)(=O)c1ccc([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)cn1 ZINC000587318843 KC Annotated Reactive CCOC(=O)[C@H]1CN(Cc2cccs2)C(=O)[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587319003 KC Annotated Anodyne CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587319004 KC Annotated Anodyne CCOC(=O)[C@H]1CN(Cc2cccs2)C(=O)[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587319005 KC Annotated Anodyne CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@@]12Oc1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c1C(=O)[C@H]2[C@@H](c1ccc(O)cc1)O3 ZINC000587319006 KC Annotated Anodyne CC1(C)[C@@H]2CC[C@@]1(CS(N)(=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 ZINC000587319552 KC Annotated Anodyne CC1(C)[C@H]2CC[C@]1(CS(N)(=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 ZINC000587319555 KC Annotated Anodyne CC1(C)[C@@H]2CC[C@@]1(CS(N)(=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 ZINC000587319559 KC Annotated Anodyne CC1(C)[C@H]2CC[C@]1(CS(N)(=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 ZINC000587319562 KC Annotated Anodyne Cc1c([C@]2(c3cnn(C)c3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587320010 KC Annotated Anodyne Cc1c([C@@]2(c3cnn(C)c3O)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)ccc(S(C)(=O)=O)c1C1=CCON1 ZINC000587320016 KC Annotated Anodyne CS(=O)(=O)c1cc2c(nc1O)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 ZINC000587321609 KC Annotated Anodyne CS(=O)(=O)c1cc2c(nc1O)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 ZINC000587321614 KC Annotated Anodyne CCOC(=O)N1CCN(C[C@]2(c3ccc(S(C)(=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)CC1 ZINC000587322004 KC Annotated Anodyne CCOC(=O)N1CCN(C[C@@]2(c3ccc(S(C)(=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)CC1 ZINC000587322005 KC Annotated Anodyne C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@]2(O)[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322278 KC Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322285 KC Annotated Mild C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322289 KC Annotated Mild C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)[C@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322293 KC Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322294 KC Annotated Mild C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@]2(O)[C@@]1(CO)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322295 KC Annotated Mild C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[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 ZINC000587322305 KC Annotated Mild NS(=O)(=O)c1ccc2c(c1)[C@]1(CCO2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322306 KC Annotated Anodyne C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[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 ZINC000587322307 KC Annotated Mild NS(=O)(=O)c1ccc2c(c1)[C@@]1(CCO2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587322308 KC Annotated Anodyne C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[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 ZINC000587322311 KC Annotated Mild C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[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 ZINC000587322312 KC Annotated Mild Nc1nc2c(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 ZINC000587323140 KC Annotated Anodyne Nc1nc2c(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 ZINC000587323142 KC Annotated Anodyne O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(Cc4oc(=O)c5cc(O)c(O)c(O)c5c4OC2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587323170 KC Annotated Clean O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(Cc4oc(=O)c5cc(O)c(O)c(O)c5c4OC2=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 ZINC000587323182 KC Annotated Clean Nc1nc2c(s1)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 ZINC000587323345 KC Annotated Anodyne Nc1nc2c(s1)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 ZINC000587323350 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587335535 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 ZINC000587335541 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587335543 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 ZINC000587335546 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@@]1(O)C(C)=O ZINC000587335552 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@@]1(O)C(C)=O ZINC000587335558 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@@]1(O)C(C)=O ZINC000587335562 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@@]1(O)C(C)=O ZINC000587335565 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587336877 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587336880 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587336883 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587336886 KC Annotated Anodyne C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(c4ccc(OCCO)c(OCCO)c4)Oc4cc(OCCO)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 ZINC000587359946 KC Annotated Anodyne C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(c4ccc(OCCO)c(OCCO)c4)Oc4cc(OCCO)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 ZINC000587359953 KC Annotated Anodyne C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(c4ccc(OCCO)c(OCCO)c4)Oc4cc(OCCO)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 ZINC000587359955 KC Annotated Anodyne C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(c4ccc(OCCO)c(OCCO)c4)Oc4cc(OCCO)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 ZINC000587359960 KC 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)c2cc(C)cc(N)c2O3)C1=O ZINC000587400963 KC 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)c2cc(C)cc(N)c2O3)C1=O ZINC000587400973 KC 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)c1cc(C)cc(N)c1O2 ZINC000587400977 KC 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)c1cc(C)cc(N)c1O2 ZINC000587400981 KC Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[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)O2 ZINC000587406344 KC Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[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)O2 ZINC000587406347 KC Annotated Anodyne Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)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 ZINC000587406751 KC Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)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 ZINC000587406752 KC Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)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 ZINC000587406944 KC Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)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 ZINC000587406950 KC Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)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 ZINC000587407037 KC Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)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 ZINC000587407038 KC Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)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 ZINC000587407816 KC Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)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 ZINC000587407831 KC Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)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 ZINC000587408866 KC Annotated Clean Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)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 ZINC000587408867 KC 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)c2cc(C)cc(N)c2O3)cc1 ZINC000587410539 KC 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)c2cc(C)cc(N)c2O3)cc1 ZINC000587410540 KC Annotated Anodyne COC(=O)[C@@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)[C@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)C1=O ZINC000587444699 KC Annotated Anodyne COC(=O)[C@@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@@H](C(=O)OC)[C@@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)C1=O ZINC000587444701 KC 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@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587444702 KC 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@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 ZINC000587444705 KC Annotated Anodyne COc1cc2c3c(c1)O[C@@]1(c4cc(O)c(C(=O)O)c(C)c4C(=O)c4c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c41)[C@@H](C2)C3=O ZINC000587447883 KC Annotated Clean COc1cc2c3c(c1)O[C@]1(c4cc(O)c(C(=O)O)c(C)c4C(=O)c4c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c(O)c41)[C@@H](C2)C3=O ZINC000587447886 KC Annotated Clean COc1cc2c3c(c1)O[C@@]1(c4cc(O)c(O)cc4Oc4cc(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c41)[C@@H](C2)C3=O ZINC000587448596 KC Annotated Clean COc1cc2c3c(c1)O[C@]1(c4cc(O)c(O)cc4Oc4cc(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c41)[C@@H](C2)C3=O ZINC000587448597 KC Annotated Clean COc1cc2c3c(c1)O[C@@](c1ccc(O)cc1)(c1c(O)cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c1O)[C@@H](C2)C3=O ZINC000587449017 KC Annotated Anodyne COc1cc2c3c(c1)O[C@](c1ccc(O)cc1)(c1c(O)cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c1O)[C@@H](C2)C3=O ZINC000587449018 KC 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(OC)cc4c2C(=O)[C@H]3C4)cc1 ZINC000587449964 KC 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(OC)cc4c2C(=O)[C@H]3C4)cc1 ZINC000587449975 KC Annotated Anodyne COc1cc2c3c(c1)O[C@H]([C@H](O[C@H](C=O)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)n1cnc4c(O)ncnc41)[C@@H](C2)C3=O ZINC000587450915 KC Annotated Mild COc1cc2c3c(c1)O[C@]1(c4c(cc(O)c(C(=O)O)c4C)C(=O)c4c(O)c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c41)[C@@H](C2)C3=O ZINC000587451329 KC Annotated Clean COc1cc2c3c(c1)O[C@@]1(c4c(cc(O)c(C(=O)O)c4C)C(=O)c4c(O)c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c41)[C@@H](C2)C3=O ZINC000587451330 KC Annotated Clean COc1cc2c3c(c1)O[C@H]([C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@@H](C=O)n1cnc4c(O)ncnc41)[C@@H](C2)C3=O ZINC000587451409 KC Annotated Mild COc1cc2c3c(c1)O[C@H]([C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@H](C=O)n1cnc4c(O)ncnc41)[C@@H](C2)C3=O ZINC000587451411 KC Annotated Mild COc1cc2c3c(c1)O[C@@]1(C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[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 ZINC000587453664 KC Annotated Clean COc1cc2c3c(c1)O[C@]1(C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[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 ZINC000587453681 KC Annotated Clean COc1cc2c3c(c1)O[C@]1(C(O[C@@H]4O[C@H](C(=O)O)[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 ZINC000587454109 KC Annotated Clean COc1cc2c3c(c1)O[C@@]1(C(O[C@@H]4O[C@H](C(=O)O)[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 ZINC000587454110 KC Annotated Clean CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(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)cc2O[C@@H]1c1ccc(O)cc1 ZINC000587481359 KC Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(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)cc2O[C@H]1c1ccc(O)cc1 ZINC000587481364 KC Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(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)cc2O[C@H]1c1ccc(O)cc1 ZINC000587481368 KC Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(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)cc2O[C@@H]1c1ccc(O)cc1 ZINC000587481370 KC 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]1CC(=O)c2ccc(O)c(CCC)c2O1 ZINC000587485935 KC 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]1CC(=O)c2ccc(O)c(CCC)c2O1 ZINC000587485945 KC Annotated Mild CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(OC)cc2)Oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 ZINC000587488143 KC Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(OC)cc2)Oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 ZINC000587488155 KC Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@@H](c2ccc(O)cc2)Oc2cc(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(O)c21 ZINC000587488844 KC Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@@H](c2ccc(O)cc2)Oc2cc(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(O)c21 ZINC000587488848 KC Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H](c2ccc(O)cc2)Oc2cc(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(O)c21 ZINC000587488851 KC Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@H](c2ccc(O)cc2)Oc2cc(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(O)c21 ZINC000587488853 KC Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H](C)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)OC)[C@H]21 ZINC000587490716 KC Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)OC)[C@H]21 ZINC000587490719 KC Annotated Anodyne CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 ZINC000587490740 KC Annotated Anodyne CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 ZINC000587490753 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587518267 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@@H](O)[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587518268 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587518269 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@@H](O)[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587518270 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587518542 KC Annotated Anodyne CC(=O)[C@@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587518543 KC Annotated Anodyne CC(=O)[C@@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587518544 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 ZINC000587518545 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)[C@@]1(O)C(C)=O ZINC000587519315 KC Annotated Anodyne CC(=O)[C@@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)[C@@]1(O)C(C)=O ZINC000587519316 KC Annotated Anodyne CC(=O)[C@@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)[C@@]1(O)C(C)=O ZINC000587519317 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)[C@@]1(O)C(C)=O ZINC000587519318 KC Annotated Anodyne CC(C)C[C@H](NC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)[C@@H]1CCNC(=N)N1)C(=O)O ZINC000587520407 KC Annotated Anodyne CC(C)C[C@H](NC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3)[C@@H]1CCNC(=N)N1)C(=O)O ZINC000587520408 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@@H](c3ccc(O)cc3)[C@]3(CC(=O)c5ccc6c(c5O3)CCCC6)C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587530537 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[C@@]3(CC(=O)c5ccc6c(c5O3)CCCC6)C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587530547 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[C@]3(CC(=O)c5ccc6c(c5O3)CCCC6)C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587530549 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@@H](c3ccc(O)cc3)[C@@]3(CC(=O)c5ccc6c(c5O3)CCCC6)C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587530554 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@@H](c3ccc(O)cc3)C(=O)[C@]43CC(=O)c4ccc5c(c4O3)CCCC5)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587532960 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)C(=O)[C@]43CC(=O)c4ccc5c(c4O3)CCCC5)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587532965 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@@H](c3ccc(O)cc3)C(=O)[C@@]43CC(=O)c4ccc5c(c4O3)CCCC5)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587532968 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)C(=O)[C@@]43CC(=O)c4ccc5c(c4O3)CCCC5)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587532969 KC 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@]34CC(=O)c3ccc5c(c3O4)CCCC5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587534352 KC 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@@]34CC(=O)c3ccc5c(c3O4)CCCC5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587534353 KC Annotated Anodyne Cc1cccc(O)c1C(=O)OC[C@@]1(O)[C@@H](Nc2cccc(-c3ccc4c(O)nc(O)nc4n3)c2)[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@]1(C)O ZINC000587556773 KC Annotated Anodyne CC(C)C[C@H](NC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@H]1CCNC(=N)N1)C(=O)O ZINC000587596724 KC Annotated Anodyne CC(C)C[C@H](NC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)[C@@H]1CCNC(=N)N1)C(=O)O ZINC000587596725 KC Annotated Anodyne CC(C)C[C@H](NC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@H]1CCNC(=N)N1)C(=O)O ZINC000587596726 KC Annotated Anodyne CC(C)C[C@H](NC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)[C@@H]1CCNC(=N)N1)C(=O)O ZINC000587596727 KC Annotated Anodyne O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=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 ZINC000587608039 KC Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=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 ZINC000587608041 KC Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=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 ZINC000587608043 KC Annotated Clean O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=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 ZINC000587608045 KC 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(=O)[C@]43Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587608070 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)C(=O)[C@@]43Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587608071 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)C(=O)[C@]43Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587608072 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)C(=O)[C@@]43Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587608073 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[C@]3(Oc5ccccc5C(=O)[C@@H]3C(=O)c3ccco3)C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587608690 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[C@@]3(Oc5ccccc5C(=O)[C@H]3C(=O)c3ccco3)C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587608695 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[C@]3(Oc5ccccc5C(=O)[C@H]3C(=O)c3ccco3)C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587608697 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[C@@]3(Oc5ccccc5C(=O)[C@@H]3C(=O)c3ccco3)C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587608698 KC 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@@]34Oc3ccccc3C(=O)[C@@H]4C(=O)c3ccco3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587612977 KC 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@]34Oc3ccccc3C(=O)[C@@H]4C(=O)c3ccco3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587612981 KC 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@@]34Oc3ccccc3C(=O)[C@H]4C(=O)c3ccco3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587612983 KC 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@]34Oc3ccccc3C(=O)[C@H]4C(=O)c3ccco3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587612985 KC 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(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[C@H]12 ZINC000587613790 KC 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(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[C@H]12 ZINC000587613815 KC 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(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[C@H]12 ZINC000587613816 KC 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(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[C@H]12 ZINC000587613822 KC Annotated Anodyne COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c([C@@H](O)[C@H](O)[C@H](O)CO)c(N3CCOCC3)c2c1 ZINC000587620546 KC Annotated Bother CC(=O)N[C@@H]([C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO ZINC000587746856 KC Annotated Anodyne CC(=O)N[C@@H]([C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO ZINC000587746857 KC Annotated Anodyne CC(=O)N[C@@H]([C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO ZINC000587746858 KC Annotated Anodyne CC(=O)N[C@@H]([C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO ZINC000587746859 KC Annotated Anodyne CC(=O)N[C@@H]([C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO ZINC000587750231 KC Annotated Anodyne CC(=O)N[C@@H]([C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO ZINC000587750232 KC Annotated Anodyne CC(=O)N[C@@H]([C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO ZINC000587750233 KC Annotated Anodyne CC(=O)N[C@@H]([C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO ZINC000587750234 KC 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]1[C@H](O)[C@H]1[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@]12O ZINC000587753490 KC 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]1[C@H](O)[C@H]1[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@]12O ZINC000587753492 KC 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]1[C@H](O)[C@H]1[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@]12O ZINC000587753496 KC 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]1[C@H](O)[C@H]1[C@H](N(C)C)C(=O)[C@H](C(N)=O)C(=O)[C@]12O ZINC000587753500 KC 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]3[C@H](O)[C@H]1[C@@H]2N(C)C ZINC000587753906 KC Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H](N(C)C)[C@@H]1[C@@H](O)[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 ZINC000587753910 KC 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]3[C@H](O)[C@H]1[C@@H]2N(C)C ZINC000587753913 KC Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H](N(C)C)[C@@H]1[C@@H](O)[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 ZINC000587753919 KC Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H](N(C)C)[C@@H]1[C@@H](O)[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 ZINC000587755869 KC 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]3[C@H](O)[C@H]1[C@@H]2N(C)C ZINC000587755870 KC Annotated Anodyne C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H](N(C)C)[C@@H]1[C@@H](O)[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 ZINC000587755871 KC 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]3[C@H](O)[C@H]1[C@@H]2N(C)C ZINC000587755872 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587769520 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587769530 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587769835 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587769837 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)[C@@]1(O)C(C)=O ZINC000587771084 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)[C@@]1(O)C(C)=O ZINC000587771087 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)[C@@]1(O)C(C)=O ZINC000587771090 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)[C@@]1(O)C(C)=O ZINC000587771093 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587773590 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587773592 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587773594 KC Annotated Anodyne CC(=O)[C@@]1(O)[C@@H]([C@H](O)[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)O[C@@H](n2ccc(O)nc2=O)[C@@]1(O)C(C)=O ZINC000587773596 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)[C@@]1(O)C(C)=O ZINC000587774860 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)[C@@]1(O)C(C)=O ZINC000587774861 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)[C@@]1(O)C(C)=O ZINC000587774862 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)[C@@]1(O)C(C)=O ZINC000587774863 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587775417 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587775419 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587775422 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587775424 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587777083 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587777085 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587777087 KC Annotated Anodyne CC(=O)[C@H](O)[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](O)(C(C)=O)[C@@]1(O)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587777089 KC Annotated Anodyne CC(C)C[C@H](NC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@H]1CCNC(=N)N1)C(=O)O ZINC000587798416 KC Annotated Anodyne CC(C)C[C@H](NC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@H]1CCNC(=N)N1)C(=O)O ZINC000587798417 KC Annotated Anodyne CC(C)C[C@H](NC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@H]1CCNC(=N)N1)C(=O)O ZINC000587798418 KC Annotated Anodyne CC(C)C[C@H](NC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@H]1CCNC(=N)N1)C(=O)O ZINC000587798419 KC Annotated Anodyne CC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@H]2[C@@H](O)[C@@H]4O ZINC000587837303 KC Annotated Anodyne CC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O ZINC000587837304 KC Annotated Anodyne CC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O ZINC000587837305 KC Annotated Anodyne CC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@H]2[C@@H](O)[C@@H]4O ZINC000587837306 KC Annotated Anodyne CC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O ZINC000587837491 KC Annotated Anodyne CC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O ZINC000587837492 KC Annotated Anodyne CC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@H]2[C@@H](O)[C@@H]4O ZINC000587837493 KC Annotated Anodyne CC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@H]2[C@@H](O)[C@@H]4O ZINC000587837494 KC Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587837982 KC Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587837988 KC Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 ZINC000587837991 KC Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 ZINC000587837992 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@@H](c3ccc(O)cc3)C(=O)[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 ZINC000587838153 KC 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(=O)[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 ZINC000587838154 KC 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(=O)[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 ZINC000587838155 KC 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(=O)[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 ZINC000587838156 KC 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]4OC[C@](O)(CO)[C@@H]4O)cc(O)c32)N1 ZINC000587838407 KC 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]4OC[C@](O)(CO)[C@@H]4O)cc(O)c32)N1 ZINC000587838408 KC 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]4OC[C@](O)(CO)[C@@H]4O)cc(O)c32)N1 ZINC000587838409 KC 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]4OC[C@](O)(CO)[C@@H]4O)cc(O)c32)N1 ZINC000587838410 KC 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@@]34N[C@H](C)Cc3cc(Br)c(F)cc34)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587838463 KC Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587838464 KC Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587838465 KC 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@]34N[C@H](C)Cc3cc(Br)c(F)cc34)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587838466 KC Annotated Clean C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(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 ZINC000587838876 KC Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(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 ZINC000587838877 KC Annotated Clean C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(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 ZINC000587838878 KC Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(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 ZINC000587838879 KC 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(N[C@H](C)Cc4cc(Br)c(F)cc43)[C@H]12 ZINC000587838904 KC 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(N[C@@H](C)Cc4cc(Br)c(F)cc43)[C@H]12 ZINC000587838909 KC 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(N[C@@H](C)Cc4cc(Br)c(F)cc43)[C@H]12 ZINC000587838911 KC 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(N[C@H](C)Cc4cc(Br)c(F)cc43)[C@H]12 ZINC000587838913 KC Annotated Anodyne 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]4OC[C@](O)(CO)[C@@H]4O)cc(O)c32)N1 ZINC000587839541 KC 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]4OC[C@](O)(CO)[C@@H]4O)cc(O)c32)N1 ZINC000587839544 KC 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]4OC[C@](O)(CO)[C@@H]4O)cc(O)c32)N1 ZINC000587839546 KC 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]4OC[C@](O)(CO)[C@@H]4O)cc(O)c32)N1 ZINC000587839547 KC Annotated Clean CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587840556 KC Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 ZINC000587840557 KC Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587840558 KC Annotated Anodyne CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 ZINC000587840559 KC Annotated Anodyne 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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c(O)cc(O)c32)N1 ZINC000587840712 KC 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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c(O)cc(O)c32)N1 ZINC000587840719 KC 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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c(O)cc(O)c32)N1 ZINC000587840720 KC 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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c(O)cc(O)c32)N1 ZINC000587840721 KC 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@@]3(N[C@H](C)Cc5cc(Br)c(F)cc53)C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587840734 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[C@@]3(N[C@H](C)Cc5cc(Br)c(F)cc53)C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587840735 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@@H](c3ccc(O)cc3)[C@]3(N[C@H](C)Cc5cc(Br)c(F)cc53)C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587840736 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[C@]3(N[C@H](C)Cc5cc(Br)c(F)cc53)C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587840737 KC Annotated Anodyne CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587841349 KC Annotated Anodyne CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587841369 KC Annotated Anodyne CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 ZINC000587841370 KC Annotated Anodyne CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 ZINC000587841371 KC Annotated Anodyne 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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c(O)cc(O)c32)N1 ZINC000587843023 KC 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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c(O)cc(O)c32)N1 ZINC000587843025 KC 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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c(O)cc(O)c32)N1 ZINC000587843027 KC 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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c(O)cc(O)c32)N1 ZINC000587843030 KC 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(N[C@H](C)Cc4ccc(F)c(Br)c43)[C@H]12 ZINC000587843137 KC 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(N[C@H](C)Cc4ccc(F)c(Br)c43)[C@H]12 ZINC000587843138 KC 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(N[C@@H](C)Cc4ccc(F)c(Br)c43)[C@H]12 ZINC000587843443 KC 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(N[C@@H](C)Cc4ccc(F)c(Br)c43)[C@H]12 ZINC000587843446 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)C(=O)[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 ZINC000587843450 KC 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(=O)[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 ZINC000587843455 KC 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(=O)[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 ZINC000587843460 KC 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(=O)[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 ZINC000587843466 KC Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587843847 KC 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@@]34N[C@H](C)Cc3ccc(F)c(Br)c34)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587843848 KC Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)=C(c1ccc(O)cc1)Oc1cc(O)cc(O)c12 ZINC000587843850 KC 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@]34N[C@H](C)Cc3ccc(F)c(Br)c34)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587843852 KC 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@@]3(N[C@H](C)Cc5ccc(F)c(Br)c53)C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587844201 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[C@]3(N[C@H](C)Cc5ccc(F)c(Br)c53)C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587844204 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@@H](c3ccc(O)cc3)[C@]3(N[C@H](C)Cc5ccc(F)c(Br)c53)C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587844208 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[C@@]3(N[C@H](C)Cc5ccc(F)c(Br)c53)C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000587844211 KC Annotated Anodyne C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(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 ZINC000587844253 KC Annotated Clean C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(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 ZINC000587844254 KC Annotated Clean C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(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 ZINC000587844255 KC Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(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 ZINC000587844256 KC Annotated Clean CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587847968 KC Annotated Anodyne CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587847969 KC Annotated Anodyne CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 ZINC000587847970 KC Annotated Anodyne CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 ZINC000587847971 KC Annotated Anodyne C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3ccc(O)cc3)Oc3c([C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c32)N1 ZINC000587849078 KC Annotated Clean C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3ccc(O)cc3)Oc3c([C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c32)N1 ZINC000587849084 KC Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3ccc(O)cc3)Oc3c([C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c32)N1 ZINC000587849087 KC Annotated Clean C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3ccc(O)cc3)Oc3c([C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c32)N1 ZINC000587849090 KC Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3ccc(O)cc3)Oc3c([C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c32)N1 ZINC000587851612 KC Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3ccc(O)cc3)Oc3c([C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c32)N1 ZINC000587851615 KC Annotated Clean C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3ccc(O)cc3)Oc3c([C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c32)N1 ZINC000587851619 KC Annotated Clean C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3ccc(O)cc3)Oc3c([C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c32)N1 ZINC000587851625 KC Annotated Clean O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1cc(O)cc(C(=O)O)c1 ZINC000587926842 KC Annotated Mild O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1ccnc(CCl)n1 ZINC000587940288 KC Annotated Reactive O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1nn(-c2ncccn2)cc1Br ZINC000587940475 KC Annotated Mild O=C(CCC(=O)ON1C(=O)CCC1=O)OCCOc1ccc(ON2C(=O)CCC2=O)n1-c1c[nH]cc(Br)c1=O ZINC000587942366 KC Annotated Mild O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C[C@H]1O ZINC000587948362 KC 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)N4CCOCC4)cc3[nH]2)C[C@H]1O ZINC000587948364 KC Annotated Clean O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C[C@H]1O ZINC000587948447 KC Annotated Clean O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)C[C@H]1O ZINC000587948448 KC Annotated Clean CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@H]3O[C@]321 ZINC000059371127 KC Annotated Mild CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=CC(=O)O[C@H]3O)OC(=O)[C@H]3O[C@]321 ZINC000059371131 KC Annotated Mild C[C@H]1O[C@H](C)[C@@H](O)C2=C1C(=O)c1c(O)cc3c(c1C2=O)[C@@]1(O)c2cc(O)cc(O)c2C(=O)[C@H]2[C@@H](C)O[C@H](C)[C@@H](O)[C@@]21O3 ZINC000059399236 KC Annotated Mild 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)Oc1ccccc1 ZINC000059400183 KC 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)Oc1ccccc1 ZINC000059400184 KC Annotated Clean COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1ccccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000059722023 KC Annotated Anodyne CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[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 ZINC000059749123 KC Annotated Mild COc1cc(-c2oc3cc4c(c(O)c3c(=O)c2OC)OCO4)ccc1O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000059770532 KC Annotated Anodyne in-man COc1cc(-c2oc3cc4c(c(O)c3c(=O)c2OC)OCO4)ccc1O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000059770539 KC Annotated Anodyne in-man COc1cc(-c2oc3cc4c(c(O)c3c(=O)c2OC)OCO4)ccc1O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000059770548 KC Annotated Anodyne COc1cc(-c2oc3cc4c(c(O)c3c(=O)c2OC)OCO4)ccc1O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000059770556 KC Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C\c2ccc(O)c(O)c2)C3=O)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1O ZINC000059774938 KC Annotated Mild CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C\c2ccc(O)c(O)c2)C3=O)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1O ZINC000059774945 KC Annotated Mild CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C\c2ccc(O)c(O)c2)C3=O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O ZINC000059774955 KC Annotated Mild CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C\c2ccc(O)c(O)c2)C3=O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O ZINC000059774960 KC Annotated Mild COc1cc(O)c2c(c1OC)O[C@H](c1c(OC)cccc1O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC2=O ZINC000059777953 KC Annotated Anodyne COc1cc(O)c2c(c1OC)O[C@H](c1c(OC)cccc1O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)CC2=O ZINC000059777960 KC Annotated Anodyne COc1cc(O)c2c(c1OC)O[C@H](c1c(OC)cccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC2=O ZINC000059777966 KC Annotated Anodyne COc1cc(O)c2c(c1OC)O[C@H](c1c(OC)cccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)CC2=O ZINC000059777973 KC Annotated Anodyne CC1(C)OC(=O)C[C@H](O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)OC(=O)[C@H]3O[C@]321 ZINC000059930553 KC 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(CO)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(C)C ZINC000059997873 KC Annotated Mild 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(C)=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000006040679 KC Annotated Mild C/C(=C\C=C\C[C@H](C)[C@H](O)CC(=O)O)C(=O)OC[C@H]1O[C@@H](O[C@@]2(C(=O)O)CC(=O)Nc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000060062883 KC Annotated Anodyne in-vitro biogenic C/C(=C\C=C\C[C@@H](C)[C@H](O)CC(=O)O)C(=O)OC[C@H]1O[C@@H](O[C@@]2(C(=O)O)CC(=O)Nc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000060062886 KC Annotated Anodyne COC1=C(C)C(=O)C2=C(C1=O)[C@H](CO)N1[C@@H](C2)[C@H]2c3c(O)c(OC)c(C)c(O)c3C(=O)[C@@H]([C@@H]1C#N)N2C ZINC000060063966 KC Annotated Mild NCCCN1C2=C/C(=N\CCCN3C4=CC(=O)C(=O)c5[nH]cc(c54)C[C@H]3C(=O)O)C(=O)c3[nH]cc(c32)C[C@H]1C(=O)O ZINC000060150543 KC Annotated Mild C[C@H]1O[C@@H](O[C@@H]2C[C@](O)([C@@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@@H](N)[C@H]1O ZINC000060183863 KC Annotated Clean in-vitro C[C@@H]1O[C@@H](O[C@@H]2C[C@](O)([C@@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@@H](N)[C@H]1O ZINC000060183866 KC Annotated Clean in-vitro C[C@H]1O[C@@H](O[C@@H]2C[C@](O)([C@@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000060183868 KC Annotated Clean in-vitro C[C@@H]1O[C@@H](O[C@@H]2C[C@](O)([C@@H](C)O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000060183871 KC Annotated Clean in-vitro C[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 ZINC000060184762 KC Annotated Anodyne in-man Cc1ccc(S(=O)(=O)N2C[C@H]3n4c(=O)ccc(=O)n4C[C@H](OC(=O)NC4CCCC4)[C@@]3(O)C2)cc1 ZINC000061921542 KC Annotated Anodyne COC(=O)[C@H]1C[C@H](OC(=O)NC2CC2)[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2[C@H]1C(=O)OC ZINC000061921543 KC Annotated Anodyne COC(=O)[C@H]1C[C@H](OC(=O)NC2CC2)[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]2[C@H]1C(=O)OC ZINC000061921544 KC Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2C#N)OCc2cnnn2CCCC1=O ZINC000061922871 KC Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1ccccc1C#N ZINC000061922872 KC Annotated Mild CCN(CC)C(=O)C1=C(C)N(CCCN2CCCC2=O)C(=O)[C@H](CC(=O)NCCN2CCOCC2)C1 ZINC000061922893 KC Annotated Anodyne CCN(CC)C(=O)C1=C(C)N(CCCN2CCCC2=O)C(=O)[C@@H](CC(=O)NCCN2CCOCC2)C1 ZINC000061922895 KC Annotated Anodyne COC(=O)[C@H]1C[C@@]2(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]2(OC(=O)NC2CC2)C[C@H]1C(=O)OC ZINC000061924238 KC Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3n4c(=O)ccc(=O)n4C[C@H](OC(=O)Nc4cccs4)[C@@]3(O)C2)cc1 ZINC000061924240 KC Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3n4c(=O)ccc(=O)n4C[C@H](OC(=O)NCc4ccco4)[C@@]3(O)C2)cc1 ZINC000061924241 KC Annotated Anodyne CCCCCCNC(=O)O[C@H]1Cn2c(=O)ccc(=O)n2[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@]12O ZINC000061924244 KC Annotated Anodyne C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc2cnnn2CCCC1=O ZINC000061945510 KC Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1cccc(C#N)c1 ZINC000061945512 KC Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1cccc(C#N)c1 ZINC000061945515 KC Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccccc1C#N ZINC000061945517 KC Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1cccc(C#N)c1 ZINC000061945521 KC Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1ccccc1C#N ZINC000061945666 KC Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1cccc(C#N)c1 ZINC000061945673 KC Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1cccc(C#N)c1 ZINC000061945676 KC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2C#N)OCc2cnnn2CCCC1=O ZINC000061945899 KC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc2cnnn2CCCC1=O ZINC000061945901 KC Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1cccc(C#N)c1 ZINC000061946025 KC Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1cccc(C#N)c1 ZINC000061946034 KC Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccccc1C#N ZINC000061946239 KC Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1cccc(C#N)c1 ZINC000061946246 KC Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1ccccc1C#N ZINC000061946247 KC Annotated Mild COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947183 KC Annotated Anodyne CC[C@@]1(C(=O)OC)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 ZINC000061947254 KC Annotated Anodyne CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000061947263 KC Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H]2O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O ZINC000618005777 KC Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H]2O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O ZINC000618005791 KC Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@H]2O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O ZINC000618005792 KC Annotated Anodyne O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@H]2O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O ZINC000618005794 KC Annotated Anodyne C=C[C@@]1(C)C[C@@H](OC(=O)CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@]2(C)[C@@H](C)CC[C@@]3(CCC(=O)[C@@H]23)[C@@H](C)[C@H]1O ZINC000618006056 KC Annotated Mild C=C[C@@]1(C)C[C@@H](OC(=O)CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@]2(C)[C@@H](C)CC[C@@]3(CCC(=O)[C@H]23)[C@@H](C)[C@H]1O ZINC000618006062 KC Annotated Mild C=C[C@@]1(C)C[C@@H](OC(=O)CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@]2(C)[C@@H](C)CC[C@@]3(CCC(=O)[C@@H]23)[C@@H](C)[C@@H]1O ZINC000618006063 KC Annotated Mild C=C[C@@]1(C)C[C@@H](OC(=O)CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@]2(C)[C@@H](C)CC[C@@]3(CCC(=O)[C@H]23)[C@@H](C)[C@@H]1O ZINC000618006064 KC Annotated Mild C[C@@H]1NNC(=O)[C@@H]2[C@H](NC(=O)CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)O[C@@H](C)[C@@H]12 ZINC000618013171 KC Annotated Anodyne C[C@@H]1NNC(=O)[C@H]2[C@@H]1[C@@H](C)O[C@H]2NC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1 ZINC000618013174 KC Annotated Anodyne C[C@@H]1NNC(=O)[C@H]2[C@@H]1[C@H](C)O[C@H]2NC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1 ZINC000618013176 KC Annotated Anodyne C[C@@H]1NNC(=O)[C@@H]2[C@H](NC(=O)CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)O[C@H](C)[C@@H]12 ZINC000618013177 KC Annotated Anodyne CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C[C@@H]1NC(=O)[C@@H]2[C@@H](N1)SC[C@H]2c1ccc(Cl)cc1 ZINC000618013179 KC Annotated Anodyne CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C[C@@H]1NC(=O)[C@@H]2[C@@H](N1)SC[C@@H]2c1ccc(Cl)cc1 ZINC000618013184 KC Annotated Anodyne CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C[C@@H]1NC(=O)[C@@H]2[C@H](N1)SC[C@H]2c1ccc(Cl)cc1 ZINC000618013185 KC Annotated Anodyne CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C[C@@H]1NC(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)CS[C@H]2N1 ZINC000618013186 KC Annotated Anodyne Cc1ccccc1-n1c(SCC(=O)N[C@@H]2O[C@H](C)[C@@H]3[C@H](C)NNC(=O)[C@H]32)nnc1N1CCOCC1 ZINC000618013624 KC Annotated Anodyne Cc1ccccc1-n1c(SCC(=O)N[C@@H]2O[C@H](C)[C@@H]3[C@@H](C)NNC(=O)[C@H]32)nnc1N1CCOCC1 ZINC000618013625 KC Annotated Anodyne Cc1ccccc1-n1c(SCC(=O)N[C@@H]2O[C@H](C)[C@H]3[C@@H]2C(=O)NN[C@@H]3C)nnc1N1CCOCC1 ZINC000618013626 KC Annotated Anodyne Cc1ccccc1-n1c(SCC(=O)N[C@@H]2O[C@H](C)[C@@H]3[C@H](C)NNC(=O)[C@@H]32)nnc1N1CCOCC1 ZINC000618013627 KC Annotated Anodyne C[C@@H]1NNC(=O)[C@@H]2[C@H](NC(=O)CSc3nnc(N4CCOCC4)n3Cc3ccccc3)O[C@H](C)[C@@H]12 ZINC000618013636 KC Annotated Anodyne C[C@@H]1NNC(=O)[C@H]2[C@@H]1[C@H](C)O[C@H]2NC(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 ZINC000618013637 KC Annotated Anodyne C[C@@H]1NNC(=O)[C@@H]2[C@H](NC(=O)CSc3nnc(N4CCOCC4)n3Cc3ccccc3)O[C@@H](C)[C@@H]12 ZINC000618013638 KC Annotated Anodyne C[C@@H]1NNC(=O)[C@H]2[C@@H]1[C@@H](C)O[C@H]2NC(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 ZINC000618013639 KC Annotated Anodyne Cc1cccc(-n2c(SCC(=O)N[C@@H]3O[C@H](C)[C@@H]4[C@H](C)NNC(=O)[C@H]43)nnc2N2CCOCC2)c1 ZINC000618013961 KC Annotated Anodyne Cc1cccc(-n2c(SCC(=O)N[C@@H]3O[C@H](C)[C@@H]4[C@@H](C)NNC(=O)[C@H]43)nnc2N2CCOCC2)c1 ZINC000618013962 KC Annotated Anodyne Cc1cccc(-n2c(SCC(=O)N[C@@H]3O[C@H](C)[C@H]4[C@@H]3C(=O)NN[C@@H]4C)nnc2N2CCOCC2)c1 ZINC000618013963 KC Annotated Anodyne Cc1cccc(-n2c(SCC(=O)N[C@@H]3O[C@H](C)[C@@H]4[C@H](C)NNC(=O)[C@@H]43)nnc2N2CCOCC2)c1 ZINC000618013965 KC Annotated Anodyne O=C1N[C@H](c2ccccn2)N[C@H](O)[C@@H]1C(c1ccc(OC(F)F)cc1)[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1O ZINC000618014656 KC Annotated Anodyne O=C1N[C@H](c2ccccn2)N[C@@H](O)[C@@H]1[C@H](c1ccc(OC(F)F)cc1)[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1O ZINC000618014657 KC Annotated Anodyne O=C1N[C@@H](c2ccccn2)N[C@H](O)[C@@H]1[C@H](c1ccc(OC(F)F)cc1)[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1O ZINC000618014658 KC Annotated Anodyne O=C1N[C@@H](c2ccccn2)N[C@@H](O)[C@@H]1[C@H](c1ccc(OC(F)F)cc1)[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1O ZINC000618014659 KC Annotated Anodyne C[C@@H]1CN([C@@H]2CC[C@@H](NC(=O)c3cccc(OCCNC(=O)OC(C)(C)C)c3)[C@@H](O)[C@@H]2O)C(=O)NC1=O ZINC000618016813 KC Annotated Anodyne C[C@H]1CN([C@@H]2CC[C@@H](NC(=O)c3cccc(OCCNC(=O)OC(C)(C)C)c3)[C@@H](O)[C@@H]2O)C(=O)NC1=O ZINC000618016823 KC Annotated Anodyne CCN(C(=O)CN1CCO[C@@]2(C/C=C/Cc3ccccc3OCCNC2=O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000618016900 KC Annotated Anodyne CCN(C(=O)CN1CCO[C@]2(C/C=C/Cc3ccccc3OCCNC2=O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000618016902 KC Annotated Anodyne CCN(C(=O)CN1CCO[C@@]2(C/C=C/Cc3ccccc3OCCNC2=O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000618016903 KC Annotated Anodyne CCN(C(=O)CN1CCO[C@]2(C/C=C/Cc3ccccc3OCCNC2=O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000618016904 KC Annotated Anodyne CCC[C@@H]1Nc2nc(cs2)CSC[C@@H](C(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCC(=O)O)NC1=O ZINC000621478484 KC Annotated Anodyne CCCCCC[C@H]1OC(=O)CNC(=O)[C@@H]([C@@H](C)O)NC(=O)C[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 ZINC000062612403 KC Annotated Anodyne in-vitro CCCCCC[C@@H]1OC(=O)CNC(=O)[C@@H]([C@@H](C)O)NC(=O)C[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 ZINC000062612404 KC Annotated Anodyne in-vitro CCCCCC[C@H]1OC(=O)CNC(=O)[C@@H]([C@@H](C)O)NC(=O)C[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 ZINC000062612406 KC Annotated Anodyne in-vitro CCCCCC[C@@H]1OC(=O)CNC(=O)[C@@H]([C@@H](C)O)NC(=O)C[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 ZINC000062612409 KC Annotated Anodyne in-vitro C[C@H](NC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)NCCN ZINC000063291502 KC 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]4C[C@H]2O[C@]24CC=CC(=O)[C@]14C)C(=O)O[C@@]35C ZINC000064361345 KC Annotated Mild in-vitro C[C@H]1C(=O)O[C@@H]2[C@H]1O[C@]1(C)[C@H]2[C@@H]2[C@]3(O)O[C@@]4(CC[C@]2(C)[C@@H]1O)C[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2C[C@H](O)[C@H]4C3=O ZINC000064373080 KC Annotated Anodyne O=C(CCC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000064380896 KC Annotated Mild CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1NC(C)=O ZINC000064454268 KC Annotated Reactive CON(CCCc1ccc(N(CCCl)CCCl)cc1)[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1NC(C)=O ZINC000064454270 KC Annotated Reactive O=C(/C=C/c1cc(O)c(O)c(O)c1)O[C@@H](c1nnn[nH]1)[C@@H](OC(=O)/C=C/c1cc(O)c(O)c(O)c1)c1nnn[nH]1 ZINC000064454276 KC Annotated Clean 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]7O[C@@](C)(CO)[C@@H]8CC[C@H]5C(=O)[C@@]4(O[C@H]12)O6)C(=O)[C@]3(C)O ZINC000064460128 KC Annotated Anodyne Cn1cnc(S[C@@H]2[C@@H]3C(=O)C=C4S[C@@H]5C[C@@]42C2=C(N5)C(=O)c4[nH]cc5c4C2=[N+]3CC5)c1C[C@H](N)C(=O)O ZINC000064513495 KC Annotated Mild Cn1cnc(S[C@H]2[C@H]3C(=O)C=C4S[C@H]5C[C@]42C2=C(N5)C(=O)c4[nH]cc5c4C2=[N+]3CC5)c1C[C@H](N)C(=O)O ZINC000064527190 KC Annotated Mild O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)N1CN1CCSCC1)[C@@H]1[C@H]3[C@@H]2C(=O)N(CN3CCSCC3)C(=O)[C@@H]21 ZINC000064693661 KC Annotated Anodyne 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/CO)[C@H](OC(=O)/C(C)=C/C)[C@@H]14)[C@]6(O)[C@@H](O)[C@@H]3O ZINC000653688004 KC 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/CO)[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 ZINC000653688005 KC Annotated Mild Cc1ccc(O)c(/C=N/NC(=O)c2ccc(CO/N=C(\C(=O)N[C@@H]3C(=O)N(S(=O)(=O)O)[C@H]3C)c3csc(N)n3)cc2)c1 ZINC000653708712 KC Annotated Reactive C[C@H]1[C@H](NC(=O)/C(=N\OCc2ccc(C(=O)N/N=C/c3ccccc3O)cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O ZINC000653708761 KC Annotated Reactive C[C@H]1[C@H](NC(=O)/C(=N\OCc2ccc(C(=O)N/N=C/c3ccc(O)cc3O)cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O ZINC000653708785 KC Annotated Reactive C[C@H]1[C@H](NC(=O)/C(=N\OCc2ccc(C(=O)N/N=C/c3cccs3)cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O ZINC000653710247 KC Annotated Reactive CC1(C)N([O])C(c2ccc(OCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc2)=[N+]([O-])C1(C)C ZINC000653725529 KC Annotated Anodyne CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)CCc2nnc(o2)CNC(=O)CC[C@@H](C=O)NC1=O ZINC000653736181 KC Annotated Mild CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)CCc2nnc(o2)CCNC(=O)CC[C@@H](C=O)NC1=O ZINC000653736190 KC Annotated Mild CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)CCc2nnc(o2)CCCNC(=O)CC[C@@H](C=O)NC1=O ZINC000653737734 KC Annotated Mild CSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CCCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N1)C(N)=O ZINC000653745689 KC Annotated Anodyne CC(=O)N[C@@H](CSC(=S)N[C@@H]1CC[C@@H](NC(=S)SC[C@H](NC(C)=O)C(=O)O)CC1)C(=O)O ZINC000653760897 KC Annotated Anodyne CC(=O)N[C@@H](CSC(=S)N[C@H]1CCCC[C@H]1NC(=S)SC[C@H](NC(C)=O)C(=O)O)C(=O)O ZINC000653760925 KC Annotated Anodyne CC(=O)N[C@@H](CSC(=S)N[C@@H]1CCCC[C@H]1NC(=S)SC[C@H](NC(C)=O)C(=O)O)C(=O)O ZINC000653760926 KC Annotated Anodyne CC(=O)N[C@@H](CSC(=S)N[C@H]1CCCC[C@@H]1NC(=S)SC[C@H](NC(C)=O)C(=O)O)C(=O)O ZINC000653760928 KC Annotated Anodyne CC(=O)N[C@@H](CSC(=S)NCCCOCCOCCOCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)C(=O)O ZINC000653760937 KC Annotated Anodyne O=c1nc(O)c(/C=C/P(=O)(O)O)cn1[C@H]1C[C@H]2O[C@@](OP(=O)(O)O)(c3ccccc3)OC[C@H]2O1 ZINC000653766393 KC Annotated Anodyne CCCCCCCCCCCCCCCCN(C[C@@H](O)[C@H](O)[C@H](O)CO)C[C@@H](O)[C@H](O)[C@H](O)CO ZINC000653773190 KC Annotated Mild C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4CC[C@]3(C2)[C@@H]1O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000653784954 KC Annotated Mild C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4CC[C@]3(C2)[C@@H]1O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1O ZINC000653792875 KC Annotated Mild C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4CC[C@]3(C2)[C@@H]1O[C@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1O ZINC000653792998 KC Annotated Mild O=C(CCC(=O)Oc1ccc(CCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(O)n1 ZINC000653810878 KC 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(O)=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 ZINC000653813439 KC 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(O)=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 ZINC000653813440 KC 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/c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 ZINC000653820999 KC Annotated Anodyne CC1=C2C3=C4[C@](O)(C[C@@]5(C)[C@@]6(C)[C@@H]7C[C@@H]7[C@@]7(O)COC(=O)/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 ZINC000653835472 KC Annotated Anodyne CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)C[C@H](O)[C@@]3(O)[C@@H]4C[C@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000653844000 KC Annotated Anodyne O=[N+]([O-])c1ccc2c(c1)CCN2c1ccc(O[C@H]2O[C@H](COCOP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000653845093 KC Annotated Bother C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1ccc(CO[P@@](N)(=O)N(CCCl)CCCl)cc1)C1CCCCC1 ZINC000653845383 KC Annotated Reactive C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1ccc(CO[P@](N)(=O)N(CCCl)CCCl)cc1)C1CCCCC1 ZINC000653845384 KC Annotated Reactive CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H]1O[C@](C)(O)[C@H](C)N[C@H]1CC(N)=O)[C@@H]1Cc2cccc(O)c2C(=O)O1 ZINC000653848267 KC Annotated Anodyne CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H]1O[C@](C)(O)[C@H](C)N[C@@H]1CC(N)=O)[C@@H]1Cc2cccc(O)c2C(=O)O1 ZINC000653848268 KC 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@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 ZINC000653848622 KC Annotated Anodyne C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1ccc(CO[P@@](N)(=O)N(CCCl)CCCl)cc1F)C1CCCCC1 ZINC000653854625 KC Annotated Reactive C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1ccc(CO[P@](N)(=O)N(CCCl)CCCl)cc1F)C1CCCCC1 ZINC000653854646 KC Annotated Reactive CCCCCCCCCCCCCCCCN(C[C@H](O)[C@@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)CO ZINC000653859662 KC Annotated Mild CCCCCCCCCCCCCCCCN(C[C@@H](O)[C@@H](O)[C@H](O)CO)C[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000653862763 KC Annotated Mild C=CCSC[C@@H](NC(C)=O)C(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000653873806 KC Annotated Mild C=CCSC[C@H](NC(C)=O)C(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000653873807 KC Annotated Mild 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)s1 ZINC000653878478 KC 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)s1 ZINC000653878479 KC Annotated Anodyne N#Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](O)[C@H](NC(=O)c3cccc(-c4ccccc4)c3)[C@@H](O)[C@@H]2O)cc1 ZINC000653894806 KC Annotated Mild O=C(N[C@H]1[C@H](O)O[C@H](CNS(=O)(=O)c2cnccc2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1 ZINC000653894814 KC Annotated Anodyne O=C(N[C@H]1[C@@H](O)O[C@H](CNS(=O)(=O)c2cnccc2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1 ZINC000653894815 KC Annotated Anodyne NCCNCC(=O)N(CC(=O)N(CC(=O)N(CCN)CC(=O)N(CC(=O)N(CC(N)=O)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1 ZINC000653895818 KC Annotated Anodyne CC[C@H](C)[C@H](N)C(=O)[C@@](C)(CC(=O)[C@H](N)CCCCN)[C@@](C(=O)[C@@H]1CCCN1)(C(=O)[C@H](N)Cc1ccc(O)cc1)[C@](N)(C(=O)O)C(=O)[C@H](N)[C@@H](C)CC ZINC000065731297 KC Annotated Anodyne CC[C@H](C)[C@@H](N)C(=O)[C@@](N)(C(=O)O)[C@](C(=O)[C@@H]1CCCN1)(C(=O)[C@H](N)Cc1ccc(O)cc1)[C@](C)(CC(=O)[C@H](N)CCCCN)C(=O)[C@H](N)[C@H](C)CC ZINC000065731300 KC Annotated Anodyne CC[C@H](C)[C@@H](N)C(=O)[C@@](C)(CC(=O)[C@H](N)CCCCN)[C@@](C(=O)[C@@H]1CCCN1)(C(=O)[C@H](N)Cc1ccc(O)cc1)[C@](N)(C(=O)O)C(=O)[C@H](N)[C@@H](C)CC ZINC000065731302 KC Annotated Anodyne O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](OC(=O)/C=C/CC3(O)C=CC(=O)C=C3)[C@@H](O)[C@@H]2O)C=C1 ZINC000066078874 KC Annotated Mild C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(N4CCNCC4)cc3)cc2)CC1)C(=O)NO ZINC000066078979 KC 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(C)=O)N3C(=O)[C@H](C2)N1C ZINC000066112665 KC Annotated Mild 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 ZINC000066112666 KC Annotated Mild COCCN1C(=O)C2=C(C1=O)[C@@H]1N(C)c3ccccc3[C@]13C[C@@H](CO)N(S(=O)(=O)c1ccc(OC)cc1)C3=N2 ZINC000066139034 KC Annotated Anodyne NCCNC(=O)COc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43 ZINC000066148912 KC 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)N2CCNC2=O)C3=N1 ZINC000066157239 KC Annotated Clean Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@@H](CO)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000066251872 KC Annotated Mild COC(=O)[C@@H](CSSC[C@H](NCCC(=O)c1ncccn1)C(=O)OC)NCCC(=O)c1ncccn1 ZINC000066252138 KC Annotated Reactive COC(=O)[C@H](CSSC[C@H](NCCC(=O)c1ncccn1)C(=O)OC)NCCC(=O)c1ncccn1 ZINC000066252139 KC Annotated Reactive COC(=O)[C@@H](CSSC[C@@H](NCCC(=O)c1ncccn1)C(=O)OC)NCCC(=O)c1ncccn1 ZINC000066252140 KC Annotated Reactive Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@H](CO)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O ZINC000066259930 KC Annotated Mild COc1cc(O)c2c(c1Cl)[C@](C)(O[C@H]1C[C@](C)(NO)[C@@H](OC)[C@H](C)O1)[C@H]1C[C@@]3(O)[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O ZINC000067828172 KC Annotated Mild COc1cc(O)c2c(c1Cl)[C@](C)(O[C@H]1C[C@](C)([N+](=O)[O-])[C@@H](OC)[C@H](C)O1)[C@H]1C[C@@]3(O)[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O ZINC000067828175 KC Annotated Mild C=C[C@](C)(CC/C=C(\CO)CC/C=C(\C)C[C@@H](O)/C=C(\C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000067913626 KC Annotated Mild COc1c2ccc3c(=O)c4cc(C)n(CC(=O)N5C[C@@H](C(=O)O)NC(=O)[C@@H]5C)c(=O)c4c(=O)c3c2c(O)c2c(=O)c3cccc(O)c3c(=O)c12 ZINC000068009620 KC Annotated Bother CN1CCN(C(=O)CNC(=O)Nc2nc3ccc(-c4cncc(S(=O)(=O)NC(C)(C)C)c4)cn3n2)CC1 ZINC000068245760 KC 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](N2CCO[C@H](OC)C2)[C@H](O)[C@H](C)O1 ZINC000068314107 KC 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](N2CCO[C@H](OC)C2)[C@H](O)[C@H](C)O1 ZINC000068314110 KC Annotated Clean C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)[C@@H](C)C[C@@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O ZINC000070450943 KC Annotated Mild in-vitro biogenic C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](c5ccccc5)(O[C@@H]1[C@@H]3[C@H](O)[C@](O)(CO)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@H]14)O2 ZINC000070450972 KC Annotated Mild in-vitro biogenic COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)CC(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 ZINC000070450992 KC Annotated Mild in-vitro biogenic COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)c1ccccc1)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 ZINC000070451010 KC Annotated Mild 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](O)[C@@H](OC(C)=O)[C@@]12C ZINC000070454258 KC Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1[C@H]2[C@]3(OC(C)=O)CO[C@@H]3[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)C2=C(C)[C@@H](O)C[C@]21C(C)(C)O ZINC000070454262 KC 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]4C[C@H]2O[C@]24CC=CC(=O)[C@]14C)C(=O)O[C@@]35C ZINC000070454467 KC Annotated Mild in-vitro biogenic C=C[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H](OC(=O)[C@@H](C)CCC/C(C)=C\CO)C[C@@H]21 ZINC000070454553 KC 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@]3(O)[C@]4(C)CO[C@@]3(C)C(=O)C[C@H]4[C@@H](OC(C)=O)[C@H]12 ZINC000070454586 KC Annotated Mild in-vitro biogenic COc1cc([C@H]2COc3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c(OC)c1OC ZINC000070454593 KC Annotated Anodyne in-vitro biogenic COc1cc(-c2[o+]c3[cH-]c(O)cc(O)c-3c(=O)c2O[C@@H]2O[C@H](OO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O ZINC000070454681 KC Annotated Reactive in-vitro biogenic CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)C=C(C)C)[C@@H]12)C3(C)C ZINC000070454683 KC 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](O)C(C)=C1[C@@H](O)[C@@H]2OC(C)=O ZINC000070454686 KC Annotated Mild 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]4OC[C@]43OC(C)=O)[C@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000070454704 KC Annotated Anodyne in-vitro biogenic COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3CC1=C(C)C(=O)C(O)=C[C@H]1[C@H]4[C@@H](O)[C@@H]2O ZINC000070457453 KC Annotated Mild in-vitro biogenic CO[C@@H](C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)CO)[C@H]1O[C@@]2(C[C@@H](O)[C@H](C)[C@@H](CCO)O2)C(C)(C)[C@H]1OP(=O)(O)O ZINC000070719813 KC Annotated Anodyne CO[C@@H](C[C@H](O)[C@H](C)[C@H](O)[C@@H](C)CO)[C@H]1O[C@@]2(C[C@@H](O)[C@H](C)[C@@H](CCO)O2)C(C)(C)[C@H]1OP(=O)(O)O ZINC000070719818 KC Annotated Anodyne C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 ZINC000071280806 KC Annotated Anodyne COc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(CN)no1)CSC2 ZINC000071280909 KC 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)NCCNC(N)=O ZINC000071317468 KC 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)NCCNC(N)=O)c1ccc(OP(=O)(O)O)cc1 ZINC000071318363 KC Annotated Anodyne COc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(CO)no1)CSC2 ZINC000071319155 KC Annotated Anodyne CC(=O)O[C@H]1[C@@H]2[C@](C)(C=C[C@@H](OC(C)=O)[C@@]2(C)O)[C@@H](O)C[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]213 ZINC000071329760 KC Annotated Anodyne NC(=O)[C@H](Cc1c(Sc2ncccc2[N+](=O)[O-])[nH]c2ccccc12)N1C(=O)N[C@@H](CCCN=C(N)N)C1=O ZINC000071340270 KC Annotated Mild CCCCCCn1c(=O)n2n(c1=O)C[C@@]1(O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]1(OC(=O)NC1CC1)C2 ZINC000072102426 KC Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](Oc2ccc(N(C)C(=O)n3cc(F)c(=O)[nH]c3=O)cc2)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000072112103 KC Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000072119029 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000072119030 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 ZINC000072119089 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@@H](C)CC)nn3)CC2)n1 ZINC000072119090 KC Annotated Mild CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1 ZINC000072120291 KC Annotated Anodyne CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1 ZINC000072120292 KC Annotated Anodyne CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@](C)(O)CC(=O)O[C@H](COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O)[C@H]1O ZINC000072123801 KC Annotated Anodyne CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@@](C)(O)CC(=O)O[C@H](COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O)[C@H]1O ZINC000072123802 KC Annotated Anodyne CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2 ZINC000072125873 KC Annotated Bother CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCCNC(=O)OC(C)(C)C)C(=O)CNCCNC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C ZINC000072126761 KC Annotated Anodyne COCCOCCOCCNC(=O)CCCC(=O)NCCSSCCNC(=O)CCCC(=O)NCCOCCOCCOC ZINC000072126764 KC Annotated Reactive COCCOCCOCCOCCNC(=O)CCCC(=O)NCCSSCCNC(=O)CCCC(=O)NCCOCCOCCOCCOC ZINC000072126766 KC Annotated Reactive 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](CO)[C@H]2CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)C1 ZINC000072127054 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1 ZINC000072127655 KC Annotated Mild CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CC[S@](C)=O)C(=O)N2)OC(=O)C[C@@H]1O ZINC000072127772 KC Annotated Reactive CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CC[S@@](C)=O)C(=O)N2)OC(=O)C[C@@H]1O ZINC000072127773 KC Annotated Reactive CC(C)C[C@@H](CNCC(=O)[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)CN)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)O ZINC000072133964 KC Annotated Anodyne CC(C)C[C@@H](CNCC(=O)[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@H](CN)CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)O)C(=O)O ZINC000072134029 KC 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)(O)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)[C@@H]2O[C@H]12 ZINC000072134252 KC Annotated Reactive COc1ccc(CNC(=O)O[C@H]2Cn3c(=O)ccc(=O)n3[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@]23O)cc1OC ZINC000072135798 KC Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3n4c(=O)ccc(=O)n4C[C@H](OC(=O)NCC4CCCCC4)[C@@]3(O)C2)cc1 ZINC000072137611 KC Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3n4c(=O)ccc(=O)n4C[C@H](OC(=O)NCc4ccccc4F)[C@@]3(O)C2)cc1 ZINC000072139416 KC Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)n1 ZINC000072139672 KC Annotated Mild COc1ccc(C(=O)OC[C@H]2O[C@H]3c4c(cc(O)c(OC)c4O)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000072176611 KC Annotated Bother COc1cc(C(=O)OC[C@H]2O[C@H]3c4c(cc(O)c(OC)c4O)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)cc(OC)c1OC ZINC000072176612 KC Annotated Anodyne COc1cc(OC[C@H](O)CNCCN2CCOCC2)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O ZINC000072176881 KC Annotated Anodyne COc1cc(OC[C@@H](O)CNCCN2CCOCC2)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O ZINC000072176882 KC Annotated Anodyne Cn1cc(CC(=O)N/N=C2\C(=O)Nc3cc(Cl)c(C(=O)NCCN4CCOCC4)cc32)ccc1=O ZINC000072179181 KC Annotated Reactive CN(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 ZINC000072179301 KC Annotated Anodyne CCOC(=O)[C@H](C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)nc(N)nc21)N[C@@H](C)C(=O)OCC ZINC000072179664 KC Annotated Anodyne C[C@H](C(=O)N/N=C1\C(=O)Nc2ccc(S(=O)(=O)NCCN3CCOCC3)cc21)c1ccc(O)cc1 ZINC000072179686 KC Annotated Reactive C[C@@H](C(=O)N/N=C1\C(=O)Nc2ccc(S(=O)(=O)NCCN3CCOCC3)cc21)c1ccc(O)cc1 ZINC000072179687 KC Annotated Reactive O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(-n6cnnn6)cc54)CC3)nc2N1 ZINC000072179691 KC Annotated Anodyne O=C(Cc1ccc2c(c1)OCO2)N/N=C1\C(=O)Nc2ccc(S(=O)(=O)NCCN3CCOCC3)cc21 ZINC000072181347 KC Annotated Reactive OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)/C=N/Nc1ncnc2c1cnn2-c1ncnc2sc3c(c12)-c1ccccc1CC3 ZINC000072186066 KC 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)CC(C)C)[C@@H](O)[C@H](C)O1 ZINC000072266932 KC 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@@H](N)CC(C)C)[C@H](O)[C@@H](C)O1 ZINC000072266933 KC 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@@H](N)CC(C)C)[C@H](O)[C@H](C)O1 ZINC000072266934 KC Annotated Clean in-man COc1ccc(-c2cc3c(nn2)c(N2CCN(CCO)CC2)nc(=O)n3CCOCC(F)(F)F)cn1 ZINC000073196289 KC Annotated Anodyne CC(C)CNC(=O)[C@@H](N)Cc1ccc(O[P@](=O)(O)CO[C@H](CO)Cn2cnc3c(N)ncnc32)cc1 ZINC000073197720 KC Annotated Anodyne COC(=O)[C@H](Cc1ccc(O[P@]2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1)NC(=O)[C@@H](N)C(C)C ZINC000073198339 KC Annotated Anodyne CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1C(=O)Nc1c(C(N)=O)nn(C2CN(C)C2)c1CC ZINC000073198900 KC Annotated Anodyne CCN(CC)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(OS(C)(=O)=O)c(=O)n1C ZINC000073200543 KC Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3n4c(=O)ccc(=O)n4C[C@H](OC(=O)NCc4ccccc4)[C@@]3(O)C2)cc1 ZINC000073223710 KC Annotated Anodyne 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@@H](C)C(F)(F)F)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000073240932 KC Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCOCC1)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 ZINC000073241170 KC Annotated Clean COC(=O)c1cc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)nc(SC)c1C(=O)OC ZINC000073242962 KC Annotated Anodyne COC(=O)[C@H](C)NCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CN[C@@H](C)C(=O)OC)cccc1C2=O ZINC000073257534 KC 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)COC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000073257666 KC Annotated Mild COC(=O)[C@H](Cc1ccc(O[P@@]2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1)NC(=O)[C@@H](N)C(C)C ZINC000073258846 KC Annotated Anodyne COC(=O)CN(C)CC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CN(C)CC(=O)OC)cccc1C2=O ZINC000073258883 KC Annotated Clean COC(=O)[C@@H](C)NCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CN[C@H](C)C(=O)OC)cccc1C2=O ZINC000073292725 KC 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(C)=O)[C@H](O)[C@H](C)O1 ZINC000073296845 KC Annotated Clean C[C@@H](O)[C@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@@]4(COC(=O)[C@H]4O[C@]4(C)[C@@H](O)CO1)[C@]2(C)[C@]31CO1 ZINC000073311130 KC Annotated Anodyne C[C@@H](O)[C@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]4O[C@]4(C)[C@@H](O)CO1)[C@]2(C)[C@]31CO1 ZINC000073311133 KC 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)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000073330915 KC Annotated Mild CCCCCCCCC/C=C/C=C/C(=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 ZINC000073332200 KC Annotated Mild in-vitro CCCCCCCCC/C=C/C=C/C(=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 ZINC000073332203 KC Annotated Mild in-vitro CCCCCCCCC/C=C/C=C/C(=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 ZINC000073332206 KC Annotated Mild in-vitro C#CCN(C[C@@H]1[C@@H](OC(=O)NC2CC2)[C@@H](OC(=O)NC2CC2)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1 ZINC000073334706 KC 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@@]5(C)O[C@@H]5C(=O)OC[C@@]2(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000073369158 KC 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(C[C@H]1O)[C@]4(C)[C@]31CO1 ZINC000073369159 KC Annotated Anodyne C[C@H](O)[C@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]4O[C@]4(C)[C@@H](O)CO1)[C@]2(C)[C@]31CO1 ZINC000073373149 KC Annotated Anodyne C=C1CN2CC(=C)CN(C1)CS(=O)(=O)N1CC(=C)CN(CC(=C)C1)S(=O)(=O)N1CC(=C)CN(CC(=C)C1)S(=O)(=O)C2 ZINC000073386668 KC Annotated Mild N=C(N)Nc1ccc(C[C@H](N)C(=O)NCC(=O)[C@@H](CC(=O)O)c2ncc(NC(=O)C(F)(F)F)o2)cc1 ZINC000073402650 KC Annotated Anodyne N=C(N)Nc1ccc(C[C@@H](N)C(=O)NCC(=O)[C@@H](CC(=O)O)c2ncc(NC(=O)C(F)(F)F)o2)cc1 ZINC000073402654 KC 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](CO)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C ZINC000073406800 KC 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](O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000077257647 KC Annotated Anodyne CC[C@H](C)[C@@H](N)C(=O)[C@@](N)(C(=O)O)[C@](C(=O)[C@@H]1CCCN1)(C(=O)[C@H](N)Cc1ccc(O)cc1)[C@](C)(CC(=O)[C@H](N)CCCCN)C(=O)[C@@H](N)[C@H](C)CC ZINC000078940291 KC Annotated Anodyne [N-]=[N+]=NCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCC(=O)O ZINC000079016595 KC 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](N2CCOC[C@H]2C#N)[C@H](O)[C@H](C)O1 ZINC000079022959 KC Annotated Mild in-vitro C[C@@H]1NC(=O)C/C=C\[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@@H]3C=C[C@H](O)[C@@H](COC1=O)O3)O2 ZINC000008035578 KC Annotated Anodyne COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](O)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1O)NS(=O)(=O)c1ccc(C)cc1 ZINC000008035695 KC Annotated Mild CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@@H]2C(=O)N(Cc4ccccc4)C(=O)[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008035792 KC Annotated Mild CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]2C(=O)N(c4ccc(F)cc4F)C(=O)[C@H]32)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008035809 KC Annotated Mild CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@H]2C(=O)N(c4ccc(F)cc4F)C(=O)[C@H]32)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008035810 KC Annotated Mild CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]4CC[C@@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008035819 KC 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)N1C[C@@H]1CCCO1 ZINC000008035873 KC 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)N1C[C@@H]1CCCO1 ZINC000008035903 KC Annotated Mild CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@@H]2C(=O)N(C4CCCCC4)C(=O)[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008035972 KC Annotated Mild CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@H]4CC[C@@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008035989 KC Annotated Mild C[C@@H]1O[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C[C@@H](C)OC(=O)/C=C/[C@@H]3O[C@@H]3C[C@@H](O)C[C@@]3(O)C[C@@H](O)[C@@H](C(=O)O)[C@@H](C2)O3)[C@H](O)[C@H](N)[C@@H]1O ZINC000008101149 KC Annotated Anodyne C[C@@H]1O[C@H](O[C@@H]2/C=C/C=C/C=C/C=C/C[C@@H](C)OC(=O)/C=C/[C@@H]3O[C@@H]3C[C@@H](O)C[C@@]3(O)C[C@@H](O)[C@@H](C(=O)O)[C@@H](C2)O3)[C@H](O)[C@H](N)[C@@H]1O ZINC000008101150 KC 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]2OC(=O)c1ccccc1 ZINC000008214355 KC Annotated Anodyne in-man C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@]4(C)[C@H]5[C@H](O)C(=O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@]56O[C@H]6C[C@H]4C[C@H]3O[C@@H]2O1 ZINC000008234206 KC Annotated Anodyne C[C@@H]1CC(=O)[C@]2(O)O[C@@H]3C[C@]4(C)[C@H]5[C@H](O)C(=O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@]56O[C@H]6C[C@H]4C[C@H]3O[C@@H]2O1 ZINC000008234207 KC Annotated Anodyne O=C1OC[C@H]2O[C@H](O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000008234333 KC Annotated Clean in-vivo O=C1OC[C@H]2O[C@@H](O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000008234334 KC Annotated Clean in-vivo 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(cc4cc(O)cc(O)c4c3O)C[C@@H]12 ZINC000008234414 KC Annotated Anodyne in-vitro CC[C@@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@H]4O[C@@H]5[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 ZINC000082047860 KC Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@H]4O[C@@H]5[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 ZINC000082047861 KC Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OCCN(CCN)CCO ZINC000082070974 KC Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)OCCN(CCN)CCO ZINC000082070975 KC Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OCCN(CCN)CCO ZINC000082070997 KC Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)OCCN(CCN)CCO ZINC000082070998 KC Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCN(CCN)CCO ZINC000082076820 KC Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCN(CCN)CCO ZINC000082076821 KC Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000082084095 KC Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N[C@@H]1CCCCNC1=O ZINC000082084096 KC Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N[C@H]1CCCCNC1=O ZINC000082084097 KC Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N[C@H]1CCCCNC1=O ZINC000082084098 KC Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCN(CCN)CCO ZINC000082084182 KC Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCN(CCN)CCO ZINC000082084183 KC Annotated Anodyne CC(=O)NCSC[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000082084272 KC Annotated Anodyne CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCOCCN1CCNCC1 ZINC000082084273 KC Annotated Anodyne CCc1nc(C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCN)cs1 ZINC000082088064 KC Annotated Mild CCc1nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCN)cs1 ZINC000082088065 KC Annotated Mild C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]5O)[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C ZINC000082117849 KC Annotated Mild C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]5O)[C@@H](OS(=O)(=O)O)CC[C@]4(CO)[C@H]3CC[C@@]21C ZINC000082117850 KC Annotated Mild C=C1C[C@@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 ZINC000082136600 KC Annotated Mild CC1(C)C[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H]5CC=C6[C@@H](C=C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)C6(C)C)[C@]5(C)C(=O)C[C@]4(C)[C@H]3[C@@](C)(O)[C@]2(O)O1 ZINC000082138088 KC Annotated Anodyne in-vitro 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)c4cnccn4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000082149359 KC 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)c4ccccn4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000082149364 KC Annotated Mild CC[C@H](C)[C@H]1NC(=O)C[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC1=O ZINC000082155225 KC 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)CNC(=O)c4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C ZINC000082157185 KC Annotated Mild 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]4C[C@H](O)C5=C(C(=O)C[C@H](O)C5)[C@H]4CC[C@@]32C)OC1=O ZINC000082157567 KC Annotated Mild CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)nc(O)c1F)C(C)C)C(=O)NC(C)(C)Cc1ccc([N+](=O)[O-])cc1 ZINC000082170224 KC Annotated Bother C[N+](C)(C)CC(=O)N/N=C(/Cc1nc2ccc(Cl)cc2[nH]c1=O)C1=NS(=O)(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 ZINC000082171132 KC Annotated Reactive CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N/N(C(C)=O)S(=O)(=O)c1ccc(/C=C2\NC(=O)N(C)C2=O)cc1)OC(C)=O ZINC000082182088 KC Annotated Reactive CC(C)[C@@H]1CCC/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](O)[C@H](O)CCC(=O)O1)C[C@@H](O)[C@H]2C(=O)O ZINC000082182122 KC Annotated Anodyne COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]2OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O ZINC000082182196 KC Annotated Mild in-vitro Cc1cc(O)c2c(c1)[C@](O)(c1ccc3c(c1O)C(=O)c1c(O)cc(C)cc1[C@@]3(O)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1cccc(O)c1C2=O ZINC000082185928 KC Annotated Anodyne CC(=O)Oc1cc(-c2oc3cc(OC(C)=O)c([C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(OC(C)=O)c3c(=O)c2O)c(OC(C)=O)cc1O ZINC000082186198 KC Annotated Anodyne CC(=O)Oc1cc(-c2oc3cc(OC(C)=O)c([C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(OC(C)=O)c3c(=O)c2O)c(OC(C)=O)cc1O ZINC000082186201 KC Annotated Anodyne CN(C)NC1=NS(=O)(=O)c2cc3c(cc2S1)N(N(C)C)C(=O)c1cc2c(cc1N(N(C)C)C3=O)SC(NN(C)C)=NS2(=O)=O ZINC000082190496 KC Annotated Anodyne O=C1N(CN2CCOCC2)CN(CN2CCOCC2)C(=O)N1Cc1ccc(CN2C(=O)N(CN3CCOCC3)CN(CN3CCOCC3)C2=O)cc1 ZINC000082191582 KC Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2[nH]c(=O)c3c(c12)CCN(C(=O)C1CC1)C3 ZINC000082196408 KC Annotated Anodyne CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(=O)NCCCN2CCCC2=O)C1 ZINC000082196409 KC Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2[nH]c(=O)c3c(c12)CCN(C(=O)C1CC1)C3 ZINC000082196453 KC Annotated Anodyne CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N\N(C(C)=O)S(=O)(=O)c1ccc(/C=C2\NC(=O)N(C)C2=O)cc1)OC(C)=O ZINC000082196709 KC Annotated Reactive COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2[nH]c(=O)c3c(c12)CCN(C(=O)N(C)C)C3 ZINC000082200897 KC Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2[nH]c(=O)c3c(c12)CCN(C(=O)N(C)C)C3 ZINC000082200966 KC Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2[nH]c(=O)c3c(c12)CCN(C(=O)N1CCCC1)C3 ZINC000082201282 KC Annotated Anodyne COCCCc1nn(CC(=O)NCCCN2CCCC2=O)c2[nH]c(=O)c3c(c12)CCN(C(=O)C(C)C)C3 ZINC000082201376 KC Annotated Anodyne COCCCc1nn(CC(=O)N(CCOC)CCOC)c2[nH]c(=O)c3c(c12)CCN(C(=O)C(C)C)C3 ZINC000082201446 KC Annotated Anodyne COC(=O)c1c(O[C@H]2O[C@H](OC)[C@@H](OC)[C@H](OC)[C@@H]2C)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O ZINC000083921046 KC 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=O)[C@@H](O)[C@@H](C)O1 ZINC000083921868 KC 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](NC=O)[C@@H](O)[C@H](C)O1 ZINC000083921870 KC 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](NC=O)[C@H](O)[C@@H](C)O1 ZINC000083921872 KC 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](NC=O)[C@H](O)[C@H](C)O1 ZINC000083921873 KC Annotated Clean in-vitro 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](NC=O)[C@@H](O)[C@@H](C)O1 ZINC000083922015 KC Annotated Clean in-vitro 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](NC=O)[C@@H](O)[C@H](C)O1 ZINC000083922017 KC Annotated Clean in-vitro 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](NC=O)[C@H](O)[C@@H](C)O1 ZINC000083922018 KC Annotated Clean in-vitro 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](NC=O)[C@H](O)[C@H](C)O1 ZINC000083922019 KC Annotated Clean in-vitro CN[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2CC[C@H](n3ccc(NC(=O)c4ccc(N)cc4)nc3=O)O[C@@H]2C)O[C@@H]1C ZINC000083922316 KC Annotated Anodyne in-vitro CN[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2CC[C@@H](n3ccc(NC(=O)c4ccc(N)cc4)nc3=O)O[C@@H]2C)O[C@@H]1C ZINC000083922319 KC Annotated Anodyne in-vitro Cc1cc(O)c2c(c1)C(=O)c1c(cc(C)c([C@@H]3C[C@@H](O)C4=C(C(=O)C5=C(C4=O)[C@@H](O)CC[C@@H]5O)[C@H]3O)c1O)C2=O ZINC000083922461 KC Annotated Mild in-vitro C=C(C)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c(O)c1N)[C@@H](C)O)C(=O)N1[C@@H](C)CC[C@H]1C(=O)N(C)CC(=O)N(C)[C@H](C=O)C(C)C ZINC000083922564 KC Annotated Mild in-vitro C=C(C)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c(O)c1N)[C@@H](C)O)C(=O)N1[C@H](C(=O)N(C)CC(=O)N(C)[C@H](C=O)C(C)C)CC[C@H]1C ZINC000083922567 KC Annotated Mild in-vitro CC(C)CC/C=C/C=C/CC/C=C/C=C/C[C@@H](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 ZINC000083922923 KC Annotated Anodyne in-vitro CC(C)CC/C=C/C=C/CC/C=C/C=C/C[C@H](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 ZINC000083922925 KC Annotated Anodyne in-vitro CC(C)CC/C=C/C=C/CC/C=C/C=C/C[C@@H](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 ZINC000083922927 KC Annotated Anodyne in-vitro CC(C)CC/C=C/C=C/CC/C=C/C=C/C[C@H](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 ZINC000083922929 KC Annotated Anodyne in-vitro N[C@H](CCOc1ccc(/C(=N\O)C(=O)N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)c(Cl)c3)C2=O)cc1)C(=O)O ZINC000083923066 KC Annotated Mild 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(cc4cc(O)cc(O)c4c3O)C[C@H]12 ZINC000083923154 KC Annotated Mild in-vitro COc1ccc(O)c2c1C(=O)c1c(O)c3c(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 ZINC000083923222 KC Annotated Clean in-vitro COc1ccc(O)c2c1C(=O)c1c(O)c3c(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 ZINC000083923224 KC Annotated Clean in-vitro COc1ccc(O)c2c1C(=O)c1c(O)c3c(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 ZINC000083923225 KC Annotated Clean in-vitro COc1ccc(O)c2c1C(=O)c1c(O)c3c(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 ZINC000083923226 KC Annotated Clean in-vitro COc1ccc(O)c2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@H]3O[C@H]1C[C@@H](NC=O)[C@@H](O)[C@@H](C)O1 ZINC000083923230 KC Annotated Clean in-vitro COc1ccc(O)c2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@H]3O[C@H]1C[C@@H](NC=O)[C@@H](O)[C@H](C)O1 ZINC000083923231 KC Annotated Clean in-vitro COc1ccc(O)c2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@H]3O[C@H]1C[C@@H](NC=O)[C@H](O)[C@@H](C)O1 ZINC000083923233 KC Annotated Clean in-vitro COc1ccc(O)c2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@H]3O[C@H]1C[C@@H](NC=O)[C@H](O)[C@H](C)O1 ZINC000083923234 KC Annotated Clean in-vitro CO[C@@H]1[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cc(O)cc3C4=O)C[C@@](C)(O)[C@@H]2OC)O[C@H](C)[C@H](O)[C@@H]1O ZINC000083923317 KC Annotated Clean in-vitro CO[C@@H]1[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cc(O)cc3C4=O)C[C@@](C)(O)[C@@H]2OC)O[C@@H](C)[C@H](O)[C@@H]1O ZINC000083923319 KC Annotated Clean in-vitro CO[C@@H]1[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cc(O)cc3C4=O)C[C@@](C)(O)[C@@H]2OC)O[C@H](C)[C@@H](O)[C@@H]1O ZINC000083923321 KC Annotated Clean in-vitro CO[C@@H]1[C@H](O[C@@H]2c3c(cc4c(c3O)C(=O)c3c(O)cc(O)cc3C4=O)C[C@@](C)(O)[C@@H]2OC)O[C@@H](C)[C@@H](O)[C@@H]1O ZINC000083923323 KC Annotated Clean in-vitro C[C@@H]1O[C@H](O[C@@H]2CC[C@H](n3ccc(NC(=O)c4ccc(N)cc4)nc3=O)O[C@@H]2C)[C@H](O)[C@H](O)[C@@H]1N(C)C ZINC000083923816 KC Annotated Anodyne in-vitro C[C@@H]1O[C@H](O[C@@H]2CC[C@H](n3ccc(NC(=O)c4ccc(N)cc4)nc3=O)O[C@H]2C)[C@H](O)[C@H](O)[C@@H]1N(C)C ZINC000083923818 KC Annotated Anodyne in-vitro C[C@@H]1O[C@H](O[C@H]2CC[C@H](n3ccc(NC(=O)c4ccc(N)cc4)nc3=O)O[C@@H]2C)[C@H](O)[C@H](O)[C@@H]1N(C)C ZINC000083923820 KC Annotated Anodyne in-vitro C[C@@H]1O[C@@H](n2ccc(NC(=O)c3ccc(N)cc3)nc2=O)CC[C@@H]1O[C@H]1O[C@@H](C)[C@@H](N(C)C)[C@@H](O)[C@H]1O ZINC000083923821 KC Annotated Anodyne 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@@H](OC)[C@](C)(O)C3=O ZINC000083924350 KC 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@@H](OC)[C@@](C)(O)C3=O ZINC000083924352 KC 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@H](OC)[C@](C)(O)C3=O ZINC000083924354 KC 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@H](OC)[C@@](C)(O)C3=O ZINC000083924356 KC Annotated Clean in-vitro COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3OC=C(C(=O)O)[C@H]4C[C@H](O)[C@H](C)[C@@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1OC ZINC000084154146 KC Annotated Anodyne in-vitro biogenic COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3OC=C(C(=O)O)[C@H]4C[C@H](O)[C@H](C)[C@@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 ZINC000084154150 KC Annotated Anodyne in-vitro biogenic CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2/C=C2/C(=O)NC(=S)N=C2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000084336779 KC 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)Oc1ccccc1 ZINC000084339035 KC 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)Oc1ccccc1 ZINC000084339036 KC Annotated Clean CCCCCCCCC/C=C/C=C/C(=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 ZINC000084403290 KC 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](O)[C@H](O)[C@H](C)O1 ZINC000084403303 KC Annotated Clean 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=C5C[C@@H](O)C[C@H](O)[C@]5(CO)[C@H]4CC[C@@]32C)OC1=O ZINC000084564492 KC Annotated Anodyne CC(=O)N1C(=O)[C@@]2(c3ccccc31)N(C(C)=O)N=C1N(N(C(C)=O)C(C)=O)C(=O)C(Cc3ccccc3)=NN12 ZINC000084603677 KC Annotated Anodyne CC(=O)N1C(=O)[C@]2(c3ccccc31)N(C(C)=O)N=C1N(N(C(C)=O)C(C)=O)C(=O)C(Cc3ccccc3)=NN12 ZINC000084603679 KC Annotated Anodyne 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](N)[C@H](O)[C@H](C)O1 ZINC000084616738 KC Annotated Clean COC1=C2C(=C[C@@H](OC)[C@H]1OC)CC[C@H](NO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(=O)c(SC)ccc12 ZINC000084635050 KC Annotated Anodyne COC1=C2C(=C[C@H](OC)[C@H]1OC)CC[C@H](NO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(=O)c(SC)ccc12 ZINC000084635052 KC Annotated Anodyne COC1=C2C(=C[C@@H](OC)[C@@H]1OC)CC[C@H](NO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(=O)c(SC)ccc12 ZINC000084635054 KC Annotated Anodyne COC1=C2C(=C[C@H](OC)[C@@H]1OC)CC[C@H](NO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(=O)c(SC)ccc12 ZINC000084635057 KC Annotated Anodyne COc1c(OCC(=O)OC(C)(C)C)cc2c(c1OCC(=O)OC(C)(C)C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000084635346 KC 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](OC(C)=O)[C@@]4(O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000084652742 KC 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]2OC(C)=O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](OC(C)=O)[C@@]4(O)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000084652743 KC Annotated Anodyne CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C2CCCCC2)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000084653078 KC Annotated Anodyne COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)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 ZINC000084653109 KC Annotated Mild Nn1c(CS(=O)(=O)Nc2ccc(Cl)cc2)nnc1CS(=O)(=O)[C@@H]1CNN=C1S(=O)(=O)c1ccc(Cl)cc1 ZINC000084655386 KC Annotated Anodyne Nn1c(CS(=O)(=O)Nc2ccc(Cl)cc2)nnc1CS(=O)(=O)[C@H]1CNN=C1S(=O)(=O)c1ccc(Cl)cc1 ZINC000084655389 KC Annotated Anodyne CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c4C)[C@H]3C(=O)C[C@@]21C ZINC000084672288 KC Annotated Anodyne CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c4C)[C@H]3C(=O)C[C@@]21C ZINC000084672289 KC Annotated Anodyne C[S@@](=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000084687379 KC Annotated Mild C[S@](=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000084687380 KC Annotated Mild OCC(CO)OCC(COC(CO)CO)n1cc(COc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)nn1 ZINC000084687398 KC Annotated Anodyne OCC(CO)OCC(COC(CO)CO)n1cc(COc2cc(O)cc(/C=C/c3ccc4c(c3)OCO4)c2)nn1 ZINC000084687399 KC Annotated Anodyne CC1=C2C(=O)NC(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)O)cc3)=N[C@H]2S[C@@H]1C(=O)O ZINC000084689415 KC Annotated Anodyne CC1=C2C(=O)NC(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)O)cc3)=N[C@@H]2S[C@@H]1C(=O)O ZINC000084689417 KC Annotated Anodyne CC1=C2C(=O)NC(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)O)cc3)=N[C@H]2S[C@H]1C(=O)O ZINC000084689418 KC Annotated Anodyne CC1=C2C(=O)NC(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)O)cc3)=N[C@@H]2S[C@H]1C(=O)O ZINC000084689420 KC Annotated Anodyne C[C@@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O)C(=O)C[C@](C)(O)C[C@@]4(O)C=C3)O[C@@H]2C)C=CC1=O ZINC000084690198 KC Annotated Mild CC[C@@H](C)OC(=O)[C@@H]1CCCN1[P@@](=O)(Oc1ccc(OC)cc1)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]1O ZINC000084690360 KC Annotated Anodyne CC[C@H](C)OC(=O)[C@@H]1CCCN1[P@@](=O)(Oc1ccc(OC)cc1)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]1O ZINC000084690361 KC Annotated Anodyne OCC(CO)OCC(COC(CO)CO)n1cc(COc2cc(O)cc(/C=C/c3ccc(O)c(O)c3)c2)nn1 ZINC000084690505 KC Annotated Clean C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)O[C@@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@](C)(O)C[C@@]5(O)C=C4)C[C@H]3O[C@H]2CC1=O ZINC000084690768 KC Annotated Mild O=C(CCc1ccc(OS(=O)(=O)O)cc1)c1c(OS(=O)(=O)O)cc(OS(=O)(=O)O)cc1OS(=O)(=O)O ZINC000084704578 KC 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@]4(O)[C@@H]1[C@H]3OC(=O)c1ccccc1)N(C)C2 ZINC000084705227 KC Annotated Anodyne CC(C)[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](NCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)C(=O)O ZINC000084705268 KC Annotated Anodyne CC(C)[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](NCc1ccccc1)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)C(=O)O ZINC000084705272 KC Annotated Anodyne Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)[C@@H]3CNN=C3S(=O)(=O)c3ccc(C)cc3)n2N)cc1 ZINC000084712507 KC Annotated Anodyne Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)[C@H]3CNN=C3S(=O)(=O)c3ccc(C)cc3)n2N)cc1 ZINC000084712509 KC Annotated Anodyne CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34[C@H]1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@]4(O)[C@@H]1[C@H]2OC(=O)c1ccccc1 ZINC000084728531 KC Annotated Anodyne O=S(=O)(Cc1nnc(CS(=O)(=O)[C@@H]2CNN=C2S(=O)(=O)c2ccccc2)o1)Nc1ccccc1 ZINC000084729141 KC Annotated Anodyne O=S(=O)(Cc1nnc(CS(=O)(=O)[C@H]2CNN=C2S(=O)(=O)c2ccccc2)o1)Nc1ccccc1 ZINC000084729146 KC Annotated Anodyne Nn1c(CS(=O)(=O)Nc2ccccc2)nnc1CS(=O)(=O)c1c[nH]nc1S(=O)(=O)c1ccccc1 ZINC000084729506 KC Annotated Anodyne CCCCCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)OC[C@H]12)c1nsc(N)n1 ZINC000084758391 KC Annotated Mild CC(C)CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)OC[C@H]12)c1nsc(N)n1 ZINC000084758392 KC Annotated Mild Nc1nc(/C(=N/OC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nncs4)OC[C@H]23)ns1 ZINC000084758393 KC Annotated Mild Nc1nc(/C(=N/OC2CCCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nncs4)OC[C@H]23)ns1 ZINC000084758394 KC Annotated Mild C=C(C)[C@H]1C[C@@H]2[C@@H](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](C)[C@H](O)[C@@H](O)[C@H]4O)CC[C@]23C)[C@H]1O ZINC000084835261 KC Annotated Mild CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2/C=C2/C(=O)NC(=O)N=C2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000084854255 KC Annotated Clean Nc1ncc(C2CCC(NC(=O)[C@@H]3C=CCn4c(=O)n(CCS(=O)(=O)c5ccccc5)c(=O)n43)CC2)[nH]1 ZINC000008536607 KC Annotated Anodyne COCC/N=C1\OC(=O)N2C(=O)C3=C4[C@@H](C[C@H]5C(=O)N(CC(=O)OC)C(=O)[C@H]5[C@H]4[C@@]12Cc1ccccc1)[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]1[C@H]3C ZINC000008679863 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1 ZINC000008690250 KC Annotated Mild C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O ZINC000008692062 KC Annotated Bother NC(=O)C1(NC(=O)[C@@H]2C[C@@]3(CC(c4cccc(NC(=O)[C@@H]5CCC(=O)N5)c4)=NO3)CN2C(=O)c2ccccc2)CC1 ZINC000008694115 KC Annotated Anodyne CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O ZINC000008829332 KC Annotated Bother CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC1=O ZINC000008829334 KC Annotated Bother 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@]21O ZINC000085487225 KC 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]1N[C@@H](C)[C@H](O)C[C@H]1[N+]1=CC=N[CH+]1 ZINC000085487912 KC Annotated Mild in-vitro biogenic CN[C@H]1CCC[C@@]2(O)Oc3cc(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]32 ZINC000085488319 KC 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(OC)c(OC)cc6c5[C@]3(CC[C@H]6NC)[C@H](O)O4)O[C@]1(C(=O)O)[C@H]2O ZINC000085488325 KC Annotated Anodyne in-vitro biogenic CNCc1cc(OC)c(OC)c2c1[C@@H]1COc3cc(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]1O2 ZINC000085488371 KC 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(OC)c5OC)[C@@H]3[C@@H](O)O4)O[C@]1(C(=O)O)[C@H]2O ZINC000085488396 KC 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(OCNC[C@H](C)O)c5OC)[C@@H]3CO4)O[C@]1(C(=O)O)[C@H]2O ZINC000085488402 KC Annotated Anodyne in-vitro biogenic CNCc1cc(OC)c(OC)c2c1[C@@H]1COc3cc(O[C@@H]4O[C@@](C(=O)O)([C@@H](O)NC)[C@@H](O)[C@H](O)[C@H]4O)cc(-c4cccc(O)c4)c3[C@@H]1O2 ZINC000085488421 KC 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(OC)c(OC)cc(CCO)c5[C@@H]3CO4)O[C@]1(C(=O)O)[C@H]2O ZINC000085488426 KC Annotated Anodyne in-vitro biogenic CN[C@H]1CN[C@]2(O)[C@H](O)[C@@]1(C(=O)O)O[C@@](CO)(Oc1cc3c(c(-c4cccc(O)c4)c1)[C@@H]1Oc4c(ccc(OC)c4OC)[C@@H]1CO3)[C@@H]2O ZINC000085488430 KC Annotated Anodyne in-vitro biogenic CNCc1cc(OC)c(OC)c2c1[C@@H]1COc3cc(O[C@]4(CO)O[C@](CNC)(C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc(-c4cccc(O)c4)c3[C@@H]1O2 ZINC000085488440 KC 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(OC)c5OC)[C@@H]3CO4)O[C@]1(C(=O)O)[C@H]2O ZINC000085488466 KC Annotated Anodyne in-vitro biogenic CN[C@H](O)[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 ZINC000085488479 KC Annotated Anodyne in-vitro biogenic CNC[C@]1(C(=O)O)O[C@@H](Oc2cc3c(c(-c4cccc(O)c4)c2)[C@@H]2Oc4c(ccc(OCNC[C@H](C)O)c4OC)[C@@H]2CO3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085488484 KC Annotated Anodyne in-vitro biogenic CNC[C@]1(C(=O)O)O[C@@](CO)(Oc2cc3c(c(-c4cccc(O)c4)c2)[C@@H]2Oc4c(ccc(OC)c4OC)[C@@H]2CO3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085488494 KC Annotated Anodyne in-vitro biogenic CCc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1[C@@H]1Oc3c(ccc(OC)c3OC)[C@@H]1[C@@H](O)O2 ZINC000085488655 KC Annotated Anodyne in-vitro biogenic CNC[C@]1(C(=O)O)O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4ccc(OC)c(OC)c4O[C@@H]32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085488660 KC 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)cc3O[C@H](O)[C@@H]21 ZINC000085488662 KC Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3ccc4c(c3OC[C@@H]21)NC[C@@]1(O4)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085488675 KC Annotated Anodyne in-vitro biogenic COc1cc(CCO)c2c(c1OC)O[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 ZINC000085488694 KC Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3ccc4c(c3OC[C@@H]21)C=C[C@@]1(O4)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085488701 KC Annotated Anodyne 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)OC(C)=O)[C@@H]42 ZINC000085488949 KC Annotated Mild in-vitro biogenic CCc1cccc(CCOc2c(O)c(OC)c3c(c2O)C(=O)O[C@@H](O)[C@@]2(CC3)O[C@@H](Oc3cc(N[C@H](C)CO)c(C(=O)O)cc3OCNC(=N)NC)[C@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000085489354 KC Annotated Anodyne in-vitro biogenic CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)O[C@H](O)[C@H]3O[C@@H](Oc4cc(N[C@H](C)CO)c(C(=O)O)cc4OCNC(=N)NC)[C@H](O)[C@@H](O)[C@@H]3O)c2O)c1 ZINC000085489386 KC Annotated Anodyne in-vitro biogenic CCNc1cc(O[C@@H]2O[C@@]3(CCc4c(OC)c(O)c(OCCc5ccccc5)c(O)c4C(=O)O[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(OCNC(=N)NCCCCO)cc1C(=O)O ZINC000085489398 KC Annotated Anodyne in-vitro biogenic CCNc1cc(O[C@@H]2O[C@@]3(CCc4c(OC)c(O)c(OCCc5ccccc5)c(O)c4C(=O)O[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(OCNC(=N)NC)cc1C(=O)O ZINC000085489408 KC Annotated Anodyne in-vitro biogenic CCNc1cc(O[C@@H]2O[C@H]([C@@H](O)OC(=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 ZINC000085489436 KC Annotated Anodyne in-vitro biogenic CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CO)cc1O[C@@H]1O[C@@]2(CCc3c(OC)c(O)c(OCCc4ccccc4)c(O)c3C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489454 KC Annotated Anodyne in-vitro biogenic CCNc1cc(O[C@@H]2O[C@H]([C@@H](O)OC(=O)c3cc(OC)c(O)c(OCCc4ccccc4)c3O)[C@@H](O)[C@H](O)[C@H]2O)c(OCNC(=N)NCCCCO)cc1C(=O)O ZINC000085489479 KC Annotated Anodyne in-vitro biogenic CCNc1cc(O[C@@H]2O[C@H]([C@@H](O)OC(=O)c3cc(OC)c(O)c(OCCc4ccccc4)c3O)[C@@H](O)[C@H](O)[C@H]2O)c(OCNC(=N)NC)cc1C(=O)O ZINC000085489483 KC Annotated Anodyne in-vitro biogenic CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CO)cc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489505 KC Annotated Anodyne in-vitro biogenic CNC(=N)NCOc1cc(C(=O)O)c(N[C@H](C)CO)cc1O[C@@H]1O[C@@]2(CCc3c(cc(OCCc4ccccc4)c(O)c3OC)C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489522 KC 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)NC)cc1C(=O)O ZINC000085489545 KC Annotated Anodyne in-vitro biogenic CNC(=N)NCOc1cc(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 ZINC000085489579 KC Annotated Anodyne in-vitro biogenic CCNc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(OC)c(O)c(OCNCCC(C)C)c3)[C@@H](O)[C@H](O)[C@H]2O)c(OCNC(=N)NC)cc1C(=O)O ZINC000085489658 KC Annotated Anodyne in-vitro biogenic COc1cc(C(=O)O)ccc1O[C@@H]1O[C@@]2(CCc3c(cc(OC)c(O)c3OC)C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489825 KC Annotated Anodyne in-vitro biogenic CC(C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@]1(O)C=O ZINC000085491322 KC Annotated Mild in-vitro biogenic CC(C)CCNC[C@]1(O)[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O ZINC000085491376 KC Annotated Anodyne in-vitro biogenic O=C(O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1O)c2c34)c1cc(O)c(O)c(O)c1 ZINC000085491470 KC Annotated Clean C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2OC(C)C)OC=C(C(=O)O[C@@H]2CCC3(CCCC3)C2)[C@H]1/C=C/c1c[n+](CCO)cc(C(=O)O)c1/N=C(\N)NCCCO ZINC000085493168 KC Annotated Mild in-vitro biogenic C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(C)C)OC=C(C(=O)OC2CCCCC2)[C@H]1/C=C/c1c[n+](CCO)cc(C(=O)O)c1/N=C(\N)NCCCO ZINC000085493266 KC Annotated Mild in-vitro biogenic CNCO[C@H]1[C@H](O[C@@H]2OC=C(C(=O)OC3CCCCC3)[C@@](O)(/C=C/c3cc(C(=O)O)c[n+](CCO)c3)[C@H]2C=C2CCCCC2)O[C@H](CO)[C@@H](O)C1(O)O ZINC000085493402 KC Annotated Anodyne in-vitro biogenic CNCO[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 ZINC000085493506 KC 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]1N[C@@H](C)[C@H](O)C[C@@H]1[N+]1=CC=N[CH+]1 ZINC000085495281 KC 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=C3CCO)c2)[C@H]1C(=O)O)c1ccccc1 ZINC000085504967 KC Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@@H](CCc2ccccc2CO)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 ZINC000085505165 KC Annotated Mild in-vitro biogenic O=C(O)[C@H]1[C@@H](CCc2ccccc2O)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 ZINC000085505169 KC Annotated Mild in-vitro biogenic O=C(/C=C/c1ccc(O)c(CC2=N[CH+]N=C2)c1)N1c2c3cc(O)c4c2[C@@H](CC#C[C@H](CO)C[C@]1(C(=O)O)C3)C[C@@]1(O4)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085505293 KC Annotated Mild in-vitro biogenic CCC1=N[CH+]N=C1Cc1cc(/C=C/C(=O)N2c3c(cc(O)c4c3CC[C@@]3(O4)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]2(CCCO)C(=O)O)ccc1O ZINC000085505309 KC Annotated Mild in-vitro biogenic CCC1=N[CH+]N=C1Cc1cc(/C=C/C(=O)N2c3c(cc(O)c4c3CC[C@@]3(O4)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]2C(=O)O)ccc1O ZINC000085505319 KC 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)cc1 ZINC000085505350 KC Annotated Anodyne in-vitro biogenic COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1O ZINC000085506675 KC Annotated Anodyne in-vitro biogenic NC(N)=NC[C@@]1(O)[C@@H](O)[C@H](Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5[C@H]5CCC[C@@](O)(C=O)[C@@H]45)cc(=O)c3c(O)c2O)O[C@H](C(=O)O)[C@H]1O ZINC000085506886 KC Annotated Mild in-vitro biogenic CNC[C@H]1Cc2ccccc2C=C1c1cc(O)ccc1-c1cc(=O)c2c(O)c(O)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@](O)(CN=C(N)N)[C@H]3O)cc2o1 ZINC000085506963 KC Annotated Mild in-vitro biogenic NC(N)=NC[C@@]1(O)[C@@H](O)[C@H](Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5CC4)cc(=O)c3c(O)c2O)O[C@H](C(=O)O)[C@H]1O ZINC000085506990 KC Annotated Mild in-vitro biogenic NC(N)=NC[C@@]1(O)[C@@H](O)[C@H](Oc2cc3oc(-c4ccc(O)cc4/C=C/c4ccccc4)cc(=O)c3c(O)c2O)O[C@H](C(=O)O)[C@H]1O ZINC000085507016 KC Annotated Mild in-vitro biogenic NC(N)=NC[C@@]1(O)[C@@H](O)[C@H](Oc2cc3oc(-c4ccc(O)cc4)c(CCc4ccccc4)c(=O)c3c(O)c2O)O[C@H](C(=O)O)[C@H]1O ZINC000085507021 KC Annotated Mild in-vitro biogenic CN[C@@H]1CN[C@@]2(O)[C@@H](O)[C@H](Oc3cc4oc(-c5ccc(O)cc5/C=C/c5ccccc5)cc(=O)c4c(O)c3O)O[C@]1(C(=O)O)[C@H]2O ZINC000085507026 KC Annotated Clean in-vitro biogenic CC(C)CCc1c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@](O)(CN=C(N)N)[C@H]3O)c(O)c(O)c2c1=O ZINC000085507031 KC Annotated Mild in-vitro biogenic CN[C@H](O)[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 ZINC000085507042 KC Annotated Clean in-vitro biogenic O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)c(CCc4ccccc4)c(=O)c3c(O)c2O)[C@H](O)C(O)(O)[C@@H]1O ZINC000085507071 KC Annotated Clean 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)C5CCCC5)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507193 KC 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(C)C)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507207 KC 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(C)C)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507222 KC Annotated Mild in-vitro biogenic CC[C@]1(O)[C@H](O[C@@H]2[C@@H]3C=C(C(=O)OC)[C@@H](CC(=O)O)[C@H]2C=CCC3)O[C@H](CO)[C@]2(C=c3[cH-]c(C(C)C)nc3=C(CCCO)O2)[C@@H]1O ZINC000085507255 KC 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@]2(C=c3[cH-]c([C@H](C)C4CCCC4)nc3=C(CCCO)O2)[C@H](O)[C@H]1O ZINC000085507260 KC 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@@H]1O[C@H](CO)[C@]23OC(CCCO)=c4nc[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507266 KC 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=c4nc(CC5CCCCC5)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507282 KC 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(C)C)nc3=C(CCCO)O2)[C@H](O)[C@]1(O)CC ZINC000085507303 KC 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=c4nc(CC5CCCC5)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507306 KC 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=c4nc(CCCC)[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507316 KC 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@@H]1O[C@H](CO)[C@]23OC=c4nc[cH-]c4=C2CC[C@@]1(O)[C@H]3O ZINC000085507332 KC 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@@H]1O[C@H](CO)[C@]2(C=c3[cH-]c(C(C)C)nc3=CO2)[C@H](O)[C@H]1O ZINC000085507345 KC 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@@H]1O[C@H](CO)[C@]2(C=c3[cH-]cnc3=CO2)[C@H](O)[C@]1(O)CC ZINC000085507363 KC 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)CCCc1ccccc1 ZINC000085507380 KC Annotated Mild in-vitro biogenic CC(=O)[C@@H]1C/C(=C/C=[N+]2/c3cc(O[C@H]4O[C@@H](COC(=O)/C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3C[C@H]2C(=O)O)C=C(C(=O)O)N1 ZINC000085507410 KC Annotated Mild in-vitro biogenic CNCN[C@@](O)(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 ZINC000085507492 KC Annotated Anodyne in-vitro biogenic N[C@@](O)(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 ZINC000085507532 KC Annotated Anodyne in-vitro biogenic CCC[C@@H](SC[C@H](NC(=O)CC[C@@](N)(O)C(=O)O)C(=O)N[C@@H](O)C(=O)O)C1=C2CCC(Cc3ccncc3)=C[C@H]2C(=O)O1 ZINC000085507607 KC Annotated Anodyne in-vitro biogenic CCC[C@@H](SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)O)C(=O)N[C@@H](O)C(=O)O)C1=C2CCC(Cc3ccncc3)=C[C@H]2C(=O)O1 ZINC000085507618 KC 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[C@H]2C(=O)O1 ZINC000085507631 KC Annotated Anodyne in-vitro biogenic CNCN[C@@H](CCC(=O)N[C@@H](CS[C@@]12C[C@H](C)CC[C@H]1C[C@H]1CC=C[C@H]3C(=O)OC2=C13)C(=O)N[C@@H](O)C(=O)O)C(=O)O ZINC000085507711 KC 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=C(CCCO)[C@H]3C(=O)OC1=C23 ZINC000085507719 KC Annotated Anodyne in-vitro biogenic C[C@@H]1CC[C@H]2C[C@@H]3CC=C[C@H]4C(=O)OC(=C34)[C@]2(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](O)C(=O)O)C1 ZINC000085507742 KC 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=C(CCCO)[C@H]3C(=O)OC1=C23 ZINC000085507751 KC 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=C[C@H]3C(=O)OC1=C23 ZINC000085507755 KC 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=C[C@H]3C(=O)OC1=C23 ZINC000085507770 KC Annotated Anodyne in-vitro biogenic CCC[C@]1(SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)O)C(=O)NCC(=O)O)CC[C@H]2CC=C[C@H]3C(=O)OC1=C23 ZINC000085507799 KC Annotated Anodyne 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)O[C@H](CO)O4 ZINC000085508095 KC 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)O[C@H](CO)O2 ZINC000085508098 KC 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]1OOc1ccc2c(c1)[C@H]1Oc3c(cc4c(c3CC(C)C)OCO4)[C@H]1CO2 ZINC000085508118 KC Annotated Reactive in-vitro biogenic NCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@]2(C=C[C@H](CO)CO2)[C@H](O)[C@H]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 ZINC000085508149 KC 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)O[C@@H](CO)O4 ZINC000085508173 KC Annotated Reactive in-vitro biogenic CNC[C@H](N)CO[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 ZINC000085508177 KC Annotated Reactive in-vitro biogenic NCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@]2(CC[C@H](CO)CO2)[C@H](O)[C@H]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 ZINC000085508204 KC 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]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 ZINC000085508250 KC Annotated Reactive in-vitro biogenic N=C1NCCSSC[C@@]2(O)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](ON1)[C@H]2OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 ZINC000085508285 KC Annotated Reactive in-vitro biogenic NCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 ZINC000085508291 KC Annotated Reactive in-vitro biogenic NCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](OCCCO)[C@H](O)[C@H]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4 ZINC000085508301 KC Annotated Reactive in-vitro biogenic CNC(=N)NO[C@@H]1[C@@H](OOc2ccc3c(c2)[C@H]2Oc4cc5c(cc4[C@H]2CO3)OCO5)[C@H](O)O[C@H](COC(=O)CC(=O)O)[C@H]1OCCCO ZINC000085508309 KC Annotated Reactive in-vitro biogenic O=C(O)CC(=O)OC[C@H]1O[C@@H](O)[C@H](OOc2cc(CCCCCO)c3c(c2)[C@H]2Oc4cc5c(cc4[C@H]2CO3)OCO5)[C@@H](O)[C@@H]1O ZINC000085508376 KC Annotated Reactive in-vitro biogenic O=C(O)CC(=O)OC[C@H]1O[C@@H](O)[C@H](OOc2ccc3c(c2)[C@H]2Oc4cc5c(cc4[C@H]2CO3)OCO5)[C@@H](O)[C@@H]1OCCCO ZINC000085508424 KC Annotated Reactive in-vitro biogenic CC(=O)O[C@H]1C[C@@]2(O)[C@@H](O)[C@H]3[C@@](C)([C@@H](O)C[C@H](OC(C)=O)[C@]34CO4)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085508822 KC Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1C[C@@]2(O)[C@@H](O)[C@@H]3[C@]4(CO4)[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 ZINC000085508826 KC Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OCCO)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 ZINC000085508955 KC Annotated Anodyne in-vitro biogenic COc1c(OCO)ccc2c1O[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 ZINC000085508959 KC 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(CCC(=O)CC3)[C@@H]21 ZINC000085508995 KC Annotated Anodyne in-vitro biogenic COc1c2ccc3c1O[C@H]1c4c(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)cc4C4=c5ccccc5=N[CH+]4)O[C@@H](Cc4ccc(cc4)CCO2)[C@@H]31 ZINC000085509048 KC Annotated Mild 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(CCCC3)[C@@H]21 ZINC000085509054 KC 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)OC[C@@H]21 ZINC000085509173 KC Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3ccc(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 ZINC000085509181 KC Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3ccc(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(CCC(=O)CC3)[C@@H]21 ZINC000085509197 KC 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](CN)OC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 ZINC000085509199 KC Annotated Anodyne in-vitro biogenic COc1c2ccc3c1O[C@H]1c4ccc(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 ZINC000085509206 KC Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC3(CCCC3)[C@@H]21)O[C@@H]1O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@](O)(CC#C4)[C@H](O)[C@H]1O ZINC000085509216 KC Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC3(CCCC3)[C@@H]21)O[C@@H]1O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@]1(O)CC4 ZINC000085509217 KC Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3ccc(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(CCCC3)[C@@H]21 ZINC000085509236 KC Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3ccc(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 ZINC000085509239 KC Annotated Anodyne in-vitro biogenic CN[C@H](OC(=O)CC(=O)O)[C@H]1O[C@@H](Oc2cc(C[N+]3=CC4=CC=NC4=C3)c3c(c2)OC[C@H]2c4ccc(OC)c(OC)c4O[C@@H]32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085509242 KC Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OCCO)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)cc3OC[C@@H]21 ZINC000085509266 KC Annotated Anodyne in-vitro biogenic COc1c(OCO)ccc2c1O[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)cc3OC[C@@H]21 ZINC000085509283 KC 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)cc3OC[C@@H]21 ZINC000085509305 KC Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OCCO)O[C@H]1c3cc4c(cc3OC[C@@H]21)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@](O)(CC#C4)[C@H](O)[C@H]1O ZINC000085509365 KC Annotated Mild in-vitro biogenic CN[C@H](OC(=O)CC(=O)O)[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4ccc(OC)c(OC)c4O[C@@H]32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085509368 KC Annotated Anodyne in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC[C@@H]21)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@](O)(CC#C4)[C@H](O)[C@H]1O ZINC000085509406 KC Annotated Mild in-vitro biogenic COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC[C@@H]21)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@]1(O)CC4 ZINC000085509411 KC Annotated Anodyne in-vitro biogenic CNC[C@@]12O[C@H](C(=O)/C=C/c3cc(O)c(O)cc3CO)CC[C@H]1[C@](OCC(=O)/C=C/c1ccc(OCCN)c(O)c1)(C(=O)O)C[C@@H](O)[C@H]2O ZINC000085509535 KC 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/c4cc(O)c(O)cc4CO)CC[C@H]32)cc1O ZINC000085509555 KC 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](OCC(=O)/C=C/c3cc(O)c(O)cc3CO)C2)cc1O ZINC000085509590 KC Annotated Mild in-vitro biogenic CNC[C@@]1(OCC(=O)/C=C/c2ccc(O)c(O)c2)C[C@](OCC(=O)/C=C/c2ccc(OCCN)c(O)c2)(C(=O)O)C[C@@H](O)[C@H]1O ZINC000085509612 KC 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/c3cc(O)c(O)cc3CO)[C@H](CO)C[C@H]21 ZINC000085509617 KC Annotated Mild in-vitro biogenic CNC[C@@]12O[C@@H](C(=O)/C=C/c3cc(O)c(O)cc3CO)CC[C@H]1[C@](OCC(=O)/C=C/c1ccc(O)c(O)c1)(C(=O)O)C[C@@H](O)[C@H]2O ZINC000085509631 KC 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/c3cc(O)c(O)cc3CO)CC[C@@H]21 ZINC000085509644 KC Annotated Mild in-vitro biogenic CNC[C@@]1(OCC(=O)/C=C/c2cc(O)c(O)cc2CO)C[C@](OCC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@H]1O ZINC000085509655 KC Annotated Mild in-vitro biogenic O=C(/C=C/c1cc(O)c(O)cc1CO)CO[C@@H]1C[C@](OCC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@H]1O ZINC000085509666 KC Annotated Mild in-vitro biogenic 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]2OC(=O)c1ccc(OC)cc1 ZINC000085510247 KC Annotated Anodyne 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)cc3C3=c4ccccc4=N[CH+]3)O[C@H](Cc3ccccc3)[C@@H]21 ZINC000085512563 KC Annotated Mild in-vitro biogenic C=C[C@](C)(O)CC/C=C(\C)C(=O)O[C@H]1C[C@]2(C)C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2(C)C=C)C(=O)O1 ZINC000085529930 KC Annotated Mild in-vitro biogenic COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000085530233 KC Annotated Bother in-vitro biogenic COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000085530240 KC Annotated Bother in-vitro biogenic CCCCC[C@H]1CCCCCCCCCC(=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](CO)[C@@H](O)[C@@H]2O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1 ZINC000085533090 KC 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](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085540492 KC 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](O)[C@H](O)C(=C1C)C2(C)C ZINC000085540496 KC 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](O)[C@@]3(C)[C@@H](O)[C@H](O)C(=C1C)C2(C)C ZINC000085540499 KC Annotated Anodyne in-vitro biogenic CC(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[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]5O ZINC000085542529 KC Annotated Anodyne in-vitro biogenic CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@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](O)[C@H]1OC ZINC000085547063 KC 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](O)[C@H]1OC ZINC000085547064 KC 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](O)[C@H]1OC ZINC000085547068 KC 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](O)[C@H]1OC ZINC000085547072 KC Annotated Mild CO[C@@]12O[C@]1([C@]13O[C@@]1(OC)C(=O)c1cc4c(c(O)c1[C@H]3O)C(=O)O[C@H](C)C4)[C@H](O)c1c(cc3c(c1O)C(=O)O[C@H](C)C3)C2=O ZINC000085550295 KC Annotated Anodyne COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@]1(Oc2c(cc4cc(C)oc(=O)c4c2O)[C@@H](O)[C@@H]1O)[C@@H]3O ZINC000085550723 KC Annotated Mild CC(C)=CC/C(C)=C/CC[C@H](C)CCO[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)O)[C@H](O)[C@H]1NC(=O)O ZINC000085552079 KC Annotated Anodyne in-man endogenous COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@@H](O)[C@](C)(O)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1 ZINC000085558978 KC Annotated Clean 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(c(O)c(C)c(O)c3C1=O)C2=O ZINC000085561938 KC 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(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085564241 KC Annotated Anodyne 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(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC ZINC000085565554 KC 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](O)[C@H]1OC ZINC000085565559 KC 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](O)[C@H]1OC ZINC000085565563 KC 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](O)[C@H]1OC ZINC000085565567 KC Annotated Mild CCOC(=O)CCc1cc2c([C@H]3CNC(=O)C34CCCC4)coc2c(OC)c1O[C@@H]1O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@]1(O)CCCO ZINC000085567191 KC Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2c([C@H]3CNC(=O)C34CCCC4)coc2c(OC)c1O[C@@H]1O[C@H](C(O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085567210 KC 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)CCO ZINC000085567213 KC 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)CCCO)c(OC)c3occ4c3c2[C@@H](C1)C[C@H]1C(=O)NC[C@H]41 ZINC000085567214 KC 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(OC3CCCC3)c3occ4c3c2[C@@H](C1)C[C@H]1C(=O)NC[C@H]41 ZINC000085567231 KC 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@]3(O)CCCO)c(OC)c3occ([C@@H]4CNC(=O)C4)c23)C1 ZINC000085567245 KC Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2c([C@H]3CNC(=O)C34CCCC4)coc2c(OCCNC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085567249 KC Annotated Anodyne 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)N(CC(C)C)N1)C2=O ZINC000085568698 KC Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3cc4c(nccc14)NC[C@H](O)C1(CCCC1)C1=C4C=C[C@@]5(O3)O[C@]4([C@H](O)NN1)[C@@H](O)[C@H](O)[C@H]5O)C2=O ZINC000085568701 KC Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3c4c5c(nccc15)NC[C@H](O)C1(CCCC1)C1=C[C@@]5(O[C@@](CC4)(O3)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)NN1)C2=O ZINC000085568702 KC Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3cc4c(nccc14)NC[C@@H](O)CC1=C[C@@]4(O[C@@H](O3)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)N(CC(C)C)N1)C2=O ZINC000085568711 KC Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3cc4c(nccc14)NC[C@@H](O)C1(CCCC1)C1=C[C@@]4(O[C@@H](O3)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)NN1)C2=O ZINC000085568720 KC Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3c4c5c(nccc15)NC[C@H](O)CCC[C@]1(CO)O[C@@](CC4)(O3)[C@H](O)[C@@H](O)[C@@H]1O)C2=O ZINC000085568729 KC Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3cc4c(nccc14)NC[C@]1(O)CC[C@H]4[C@@H](C1)C[C@@]1(O3)O[C@]4(CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O ZINC000085568730 KC Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3cc4c(nccc14)NC[C@@H](O)CCC[C@]1(CO)O[C@@H](O3)[C@H](O)[C@@H](O)[C@@H]1O)C2=O ZINC000085568739 KC Annotated Clean in-vitro biogenic Cc1cc(O)c2c(c1)C(=O)c1c(c3c(c4c(NC[C@H](C)O)nccc14)CC[C@@]1(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O ZINC000085568740 KC 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)CCC3 ZINC000085568788 KC 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(CCc3ccc(N)nc3)c(CNC(=N)NC)c(O)c1C2=O ZINC000085568808 KC Annotated Clean in-vitro biogenic CNC(=N)NCc1c(C[C@H](CCCO)c2ccc(N)nc2)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 ZINC000085568810 KC Annotated Clean in-vitro biogenic CNC(=N)N[C@@H](CCO)c1c(CCc2ccc(N)nc2)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 ZINC000085568818 KC Annotated Clean in-vitro biogenic CNC(=N)NCc1c(CCc2ccc(N)nc2)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 ZINC000085568851 KC 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)c(CO)c1C2=O ZINC000085568861 KC 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)c(CNC(=N)NC)c(O)c1C2=O ZINC000085568866 KC Annotated Clean in-vitro biogenic CNC(=N)N[C@H]1CCCc2cc3c(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 ZINC000085568873 KC 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@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1C3=O ZINC000085568903 KC Annotated Clean in-vitro biogenic CNC(=N)NCc1c(CC2(c3ccc(N)nc3)CCCC2)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 ZINC000085568910 KC Annotated Clean in-vitro biogenic COc1cc(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)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000085568942 KC 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(c1CO)C(=O)c1cc(C)cc(O)c1C2=O ZINC000085568947 KC Annotated Clean in-vitro biogenic CNCc1c(C)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 ZINC000085568965 KC 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(CCCCO)cc(O)c1C2=O ZINC000085568970 KC 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(C)cc(O)c1C2=O ZINC000085568980 KC Annotated Clean in-vitro biogenic O=C(OC[C@H]1O[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)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000085569251 KC Annotated Clean in-man O=C(OC[C@@H]1O[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)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000085569253 KC Annotated Clean in-man CC(C)[C@H](Cc1ccc2nc(CO)c(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3O)[c-]2c1)c1cccc(CO)c1 ZINC000085569255 KC Annotated Anodyne in-vitro biogenic O=C(/C=C/c1ccc(O)cc1)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 ZINC000085580580 KC Annotated Anodyne in-man O=C(/C=C/c1ccc(O)cc1)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 ZINC000085580585 KC Annotated Anodyne in-man O=C(/C=C/c1ccc(O)cc1)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 ZINC000085580588 KC Annotated Anodyne in-man O=C(/C=C/c1ccc(O)cc1)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 ZINC000085580592 KC Annotated Anodyne in-man COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@H](O[C@H]3[C@@H](Oc4ccc([C@@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@@H](CO)[C@@H](O)[C@H]3O)[C@@H]2O)ccc1O ZINC000085580597 KC Annotated Anodyne in-man COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@H](O[C@H]3[C@@H](Oc4ccc([C@@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@@H](CO)[C@@H](O)[C@H]3O)[C@@H]2O)ccc1O ZINC000085580601 KC Annotated Anodyne in-man COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@@H](O[C@H]3[C@@H](Oc4ccc([C@@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@@H](CO)[C@@H](O)[C@H]3O)[C@@H]2O)ccc1O ZINC000085580607 KC Annotated Anodyne in-man COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@@H](Oc4ccc([C@@H]5CC(=O)c6ccc(O)cc6O5)cc4)O[C@@H](CO)[C@@H](O)[C@H]3O)[C@@H]2O)ccc1O ZINC000085580611 KC Annotated Anodyne in-man C=CCc1ccc(O[C@H]2O[C@@H]3[C@H](CCCO)OC#CC[C@H](O)[C@@H](CCCO)C[C@@]2(O)[C@@H](O)[C@@H]3O)cc1 ZINC000085592217 KC Annotated Mild in-vitro biogenic C=CCc1ccc(O[C@H]2O[C@@H]3[C@H](O)[C@@H](CCO)CC[C@@H]4C[C@H]([C@@H](CO)CCCO)[C@@]2(O)[C@@H](O)[C@@]43O)cc1 ZINC000085592223 KC Annotated Mild in-vitro biogenic CC1=C[C@@H]2C(=O)c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@](O)(CCc5ccnc(N)c5)[C@H]4O)c3C(=O)[C@@H]2C(O)=C1 ZINC000085592425 KC Annotated Clean in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O2)[C@@]1(O)CO ZINC000085592473 KC Annotated Mild 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(C)cc2c1 ZINC000085592482 KC 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)CCC(=O)[c-]3ccnc3)c(C)cc2c1 ZINC000085592486 KC Annotated Anodyne in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1CO)C(=O)C[C@H](CO)SSC[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 ZINC000085592509 KC Annotated Reactive in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1CO)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 ZINC000085592511 KC Annotated Reactive in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1CO)C(=O)C[C@@H](CO)SSC[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 ZINC000085592512 KC Annotated Reactive in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1CO)C(=O)C[C@H](CO)SSC[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 ZINC000085592514 KC Annotated Reactive in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1CO)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 ZINC000085592519 KC Annotated Reactive in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1CO)C(=O)C[C@H](CO)SSC[C@H](CCN)[C@H](O)[C@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085592520 KC Annotated Reactive in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1CO)C(=O)CC#CC[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 ZINC000085592523 KC Annotated Mild in-vitro biogenic CCCC(=O)c1c(C)cc2c(CO)c(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 ZINC000085592526 KC Annotated Anodyne in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1CO)C(=O)CCSSC[C@@H](CCN)[C@@H](O)[C@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085592528 KC Annotated Reactive in-vitro biogenic COc1cc(O[C@H]2O[C@H]([C@@]3(O)C=C[C@H](N)CC3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1CO ZINC000085592529 KC Annotated Anodyne in-vitro biogenic COc1cc(O[C@H]2O[C@H]([C@]3(O)C=C[C@H](N)[C@H](CC=O)C3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 ZINC000085592531 KC Annotated Mild in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CC#CC[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 ZINC000085592532 KC Annotated Mild in-vitro biogenic COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CC#CC[C@H](CCN)[C@@H](O)[C@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085592539 KC Annotated Mild in-vitro biogenic COc1cc(O[C@H]2O[C@H]([C@H](O)C[C@H](CN)CC=O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 ZINC000085592541 KC Annotated Mild in-vitro biogenic COC(=O)[C@@H]1c2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@H](O)[C@H](C)O2)C[C@]1(O)CC(C)=O)C(=O)c1c(O)cccc1C3=O ZINC000085592749 KC Annotated Clean C[C@H]1O[C@@H](O[C@H]2C[C@@](C)(O)[C@H](C(=O)O)c3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@@H](N)[C@@H]1O ZINC000085592755 KC Annotated Clean CNC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C1=O)C(=O)c1c(O)cc(OC)c(Cl)c1[C@@]3(C)O ZINC000085592878 KC Annotated Mild NC1=NC(=O)C2=NC=[N+](c3ccccc3Cc3cc4c(c(OC[C@H](O)CC=O)c3O[C@H]3O[C@@H](C5(O)CCCCC5)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3cc(CO)ccc3C4=O)C2=N1 ZINC000085593048 KC Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3Cc3cc4c(c(OC[C@H](O)CC=O)c3O[C@H]3O[C@@H](C5(O)CCCC5)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3ccccc3C4=O)C2=N1 ZINC000085593066 KC Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3Cc3cc4c(c(OC[C@H](O)CC=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 ZINC000085593067 KC Annotated Mild in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3Cc3cc4c(c(OCCO)c3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OCCc3ccnc(N)c3)C(=O)c3ccccc3C4=O)C2=N1 ZINC000085593081 KC Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3[C@H]3c4cc5c(c(O)c4O[C@H]4O[C@@H](COC[C@@H]3CCCO)[C@H](O)[C@@H](O)[C@@H]4O)C(=O)c3ccccc3C5=O)C2=N1 ZINC000085593091 KC Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3Cc3cc4c(c(OCCO)c3O[C@H]3O[C@@H](C5(O)CCCC5)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3ccccc3C4=O)C2=N1 ZINC000085593092 KC Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3Cc3cc4c(c(OCCO)c3O[C@H]3O[C@@H](C5(O)CCCCC5)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3ccccc3C4=O)C2=N1 ZINC000085593095 KC 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](O)[C@H](O)[C@H]4O)C2=N1 ZINC000085593104 KC Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3Cc3cc4c(c(O)c3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OCCc3ccnc(N)c3)C(=O)c3ccccc3C4=O)C2=N1 ZINC000085593105 KC Annotated Clean in-vitro biogenic NC1=NC(=O)C2=NC=[N+](c3ccccc3Cc3cc4c(c(O)c3O[C@H]3O[C@@H](C5(O)CCCC5)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3ccccc3C4=O)C2=N1 ZINC000085593110 KC Annotated Clean in-vitro biogenic NC(N)=N[C@H]1CCOC[C@@H]2O[C@H](Oc3c(O)c4c(c(CCc5ccccc5)c31)C(=O)c1ccccc1C4=O)[C@@H](O)[C@H](O)[C@H]2O ZINC000085593124 KC Annotated Mild in-vitro biogenic NC(N)=N[C@@H]1CCOC[C@@H]2O[C@H](Oc3c1cc1c(c3O)C(=O)c3ccccc3C1=O)[C@@H](OCCc1ccnc(N)c1)[C@H](O)[C@H]2O ZINC000085593130 KC Annotated Mild in-vitro biogenic NC(N)=NCC[C@H](O)[C@@H]1O[C@H](Oc2cc(CCc3ccccc3)c3c(c2O)C(=O)c2ccccc2C3=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085593179 KC Annotated Mild in-vitro biogenic CC(=O)Oc1cc(CO)c2c(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 ZINC000085593427 KC 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(Cc3cccc(C(N)N)c3)c(O)c1C2=O ZINC000085593443 KC 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(Cc3cccc(CO)c3)c(O)c1C2=O ZINC000085593447 KC 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(C3CCNCC3)c(O)c1C2=O ZINC000085593449 KC 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(O)(O)[C@H]3O)c(C)c(O)c1C2=O ZINC000085593455 KC 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(CCCO)c(O)c1C2=O ZINC000085593468 KC 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(CCCCO)c(O)c1C2=O ZINC000085593479 KC 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(C(N)N)c3)c(O)c1C2=O ZINC000085593487 KC 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(C3CCNCC3)c(O)c1C2=O ZINC000085593495 KC 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(CCCO)c(O)c1C2=O ZINC000085593513 KC 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(CCCCO)c(O)c1C2=O ZINC000085593515 KC 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=CC=C4N=CC=C42)[C@H](O)[C@H](O)CO)[C@@](CCNC)(CC[C@@H]2CNC(=O)C2)O3)C=C2N=CC=C21 ZINC000085593628 KC 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@H](O)[C@](O)(C[N+]1=CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3 ZINC000085593646 KC 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@H](O)[C@](O)(C[N+]1=C(O)C=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3 ZINC000085593647 KC 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@H](O)[C@](O)(C[N+]1=CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3 ZINC000085593653 KC 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)cc1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000085593668 KC 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@H](O)[C@](O)(C[N+]1=CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3 ZINC000085593681 KC Annotated Reactive in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@](C)(CC[C@@H]2CNC(=O)C2)O3)C=C2N=CC=C21 ZINC000085593696 KC 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@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593700 KC 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@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593705 KC Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@](O)(C[N+]1=C(O)C=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3 ZINC000085593708 KC 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@H](O)[C@](O)(C[N+]1=CC=C2N=CC=C21)[C@H](O)[C@H](O)CO ZINC000085593723 KC 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@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593728 KC Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@](O)(C[N+]1=CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3 ZINC000085593732 KC Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)O[C@](C)(CCCO)[C@H](OOC[C@H](O)[C@](O)(C[N+]1=CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3 ZINC000085593737 KC Annotated Reactive in-vitro biogenic CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)(C)O3)C=C2N=CC=C21 ZINC000085593748 KC Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(c([N+]4=CC5=CC=NC5=C4)c2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593755 KC Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(cc2o1)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 ZINC000085593761 KC Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(cc2o1)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 ZINC000085593791 KC Annotated Reactive in-vitro biogenic Cc1cc(=O)c2cc3c(cc2o1)OC(C)(C)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3 ZINC000085593803 KC Annotated Reactive in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@@H]1O[C@@](CO)(CSSCCNCCO2)[C@]2(O)[C@H]3C=C[C@@]4(CO)[C@H]([C@@H]3C=C[C@H]4O)[C@@]1(O)[C@H]2O ZINC000085594218 KC Annotated Reactive in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@@H]1O[C@@](CO)(CSSCCNCCO2)[C@]2(O)C[C@H]3C=C[C@H](O)[C@@H](CO)[C@@H]3[C@@]1(O)[C@H]2O ZINC000085594223 KC Annotated Reactive in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@@H]1O[C@@](CO)(CSSCCNCCO2)[C@]2(O)C[C@@H]3CC[C@H](O)[C@@H](CO)[C@H]3[C@@]1(O)[C@H]2O ZINC000085594225 KC Annotated Reactive in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OCCNC)c1O[C@@H]1O[C@H](CO)[C@]2(O)[C@H](O)[C@@]1(O)[C@H]1[C@@H]3CC[C@@H](O)[C@@]1(CO)C=C[C@@H]32 ZINC000085594229 KC Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OC)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 ZINC000085594233 KC Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OC)c1O[C@@H]1O[C@H](CO)[C@]2(O)[C@H](O)[C@@]1(O)[C@H]1[C@@H]3CC[C@@H](O)[C@@]1(CO)C=C[C@@H]32 ZINC000085594236 KC Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OC)c1O[C@@H]1O[C@H](CO)[C@]2(O)[C@H](O)[C@@]1(O)[C@]13C=CC=C[C@H]1[C@H]2C=CC3(CO)CO ZINC000085594244 KC Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OC)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 ZINC000085594245 KC 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@H](CO)[C@H]3[C@@]1(O)[C@H]2O ZINC000085594247 KC Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OCCNC2CCCC2)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 ZINC000085594250 KC Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OCCNC)c1O[C@@H]1O[C@H](CO)[C@]2(O)C[C@@H]3C=CC=C[C@@]3(C(CO)CO)[C@@]1(O)[C@H]2O ZINC000085594260 KC 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(C(CO)CO)[C@@]1(O)[C@H]2O ZINC000085594262 KC Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OCCNC)c1O[C@@H]1O[C@H](CO)[C@]2(O)C[C@H]3C=C[C@@H](O)C[C@@H]3[C@@]1(O)[C@H]2O ZINC000085594267 KC 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]([C@@H]3C=C[C@H]4O)[C@]1(O)[C@H]2O ZINC000085594271 KC Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OCCNC)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 ZINC000085594274 KC Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OC)c1O[C@@H]1O[C@H](CO)[C@]2(O)C[C@H]3C=C[C@@H](O)C[C@@H]3[C@@]1(O)[C@H]2O ZINC000085594278 KC Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@@H]1O[C@@](CO)(CSSCCNCCO2)[C@@H](O)[C@H](O)[C@]1(O)CCCO ZINC000085594286 KC Annotated Reactive in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c2c1O[C@@H]1O[C@@](CO)(CSSCCNCCO2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085594301 KC Annotated Reactive in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OCCNC)c1O[C@@H]1O[C@H](CO)[C@]2(O)CC[C@@H](CCO)[C@@]1(O)[C@H]2O ZINC000085594303 KC Annotated Anodyne in-vitro biogenic CCOC(=O)CCc1cc2ccoc2c(OC)c1O[C@@H]1O[C@H](CO)[C@]2(O)CC[C@@H](CCO)[C@@]1(O)[C@H]2O ZINC000085594306 KC 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](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)ccc1O ZINC000085595333 KC 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](CNC[C@H](C)O)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595337 KC 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](CO)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595345 KC 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]3CNC[C@@]2(O)O3)ccc1O ZINC000085595349 KC 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](CNC[C@H](C)O)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595355 KC 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](CO)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595356 KC Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\CCc2cccc(CCO)c2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)ccc1O ZINC000085595359 KC Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\CCc2cccc(CCO)c2)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 ZINC000085595368 KC Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\CCc2cccc(CCO)c2)C(=O)O[C@H]2[C@H](O)O[C@@H](CO)[C@H](O)[C@H]2OC(C)=O)ccc1O ZINC000085595373 KC Annotated Anodyne in-vitro biogenic COc1cc(/C=C(\Cc2ccccc2)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 ZINC000085595387 KC Annotated Anodyne in-vitro biogenic CSC1=CC2=C(C(=O)c3cccc(O)c3C2=O)[C@]2(O[C@H]3CC[C@H](O)[C@H](C)O3)C(=O)[C@@H](O)[C@](C)(O)C[C@]12O ZINC000085597578 KC Annotated Mild COC(=O)[C@@H]1c2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@H](O)[C@@H](C)O2)C[C@@]1(C)O)C(=O)c1c(O)cccc1C3=O ZINC000085600814 KC Annotated Clean CC(=O)N[C@H](CCN(O)C(=O)/C=C(\C)CCO)CC(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@H]1NC(=O)[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O ZINC000085601468 KC Annotated Anodyne in-vitro CC(=O)N[C@H](CCN(O)C(=O)/C=C(\C)CCO)CC(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@H]1NC(=O)[C@@H](CCCN(O)C(=O)/C=C(/C)CCO)NC1=O ZINC000085601471 KC Annotated Anodyne in-vitro CC(=O)N[C@H](CCN(O)C(=O)/C=C(\C)CCO)CC(=O)OCC/C(C)=C\C(=O)N(O)CCC[C@H]1NC(=O)[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O ZINC000085601475 KC Annotated Anodyne in-vitro CC(=O)N[C@H](CCN(O)C(=O)/C=C(\C)CCO)CC(=O)OCC/C(C)=C\C(=O)N(O)CCC[C@H]1NC(=O)[C@@H](CCCN(O)C(=O)/C=C(/C)CCO)NC1=O ZINC000085601479 KC Annotated Anodyne in-vitro NC(N)=NCC[C@H]1Cc2c3cc(c(O)c2O[C@@H]1O)CC#Cc1c(ccc(O)c1OCO)CCC(=O)C[C@H](O)CC3 ZINC000085626509 KC Annotated Mild in-vitro biogenic C[C@H](O)CC/C=C/CCC/C=C/C=C/C(=O)N/C=C/C(=O)NC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CN2C(=O)[C@@H](CNC1=O)NC2(C)C ZINC000085638866 KC Annotated Anodyne CC(=O)O[C@H]1[C@]2(OC(C)=O)C[C@]34SS[C@](CO)(C(=O)N3[C@@H]2C[C@@]12O[C@H](C)C(C)(C)C2=O)N(C)C4=O ZINC000085639003 KC Annotated Reactive O=C(CCNC(=O)C1=NO[C@@]2(C=C(Br)C(=O)[C@H](Br)[C@H]2O)C1)CNC(=O)C1=NO[C@@]2(C=C(Br)C(=O)[C@H](Br)[C@H]2O)C1 ZINC000085641180 KC Annotated Reactive C[C@@H]1O[C@@H](OC[C@H]2O[C@](Cl)(Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ZINC000085643363 KC Annotated Anodyne in-vitro biogenic O=CCC(=O)[C@@H]1C[C@H](O)[C@@H](O)[C@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@H](CC(=O)/C=C/c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@H]2O)C(=C2C=C(O)C(=O)C(O)=C2)O3)O1 ZINC000085643554 KC Annotated Mild in-vitro biogenic CC(=O)OC[C@H]1O[C@@H](O[C@@H]2O[C@@H](c3ccc4c(c3)OCO4)[C@H]3CO[C@@H](c4ccc5c(c4)OCO5)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085643998 KC Annotated Anodyne in-vitro biogenic O=Cc1cc(O)c(O)c(O)c1-c1cc(C(=O)OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)C[C@@H]2O)c(O)c(O)c1O ZINC000085644449 KC Annotated Clean in-vitro biogenic 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(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000085644469 KC Annotated Anodyne O=C(O)CC(=O)OC[C@H]1O[C@@H](O)[C@H](OOc2ccc3c(c2)[C@H]2Oc4cc5c(cc4[C@H]2CO3)OCO5)[C@@H](O)[C@@H]1O ZINC000085644911 KC Annotated Reactive in-vitro biogenic COC(=O)NCCC(=O)CNC(=O)C1=NO[C@]2(C=C(Br)C(OC)=C(Br)[C@@H]2O)C1 ZINC000085647710 KC 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@@H](C)O)C(=O)N2C)N(C)C3=O)cc1 ZINC000085648306 KC 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(N)=O)C(=O)N2C)N(C)C3=O)cc1 ZINC000085648321 KC Annotated Anodyne in-vitro biogenic COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000085664588 KC Annotated Bother in-man COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](OC(C)=O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000085664590 KC Annotated Bother in-man COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000085664592 KC Annotated Bother in-man COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@@H](O)[C@H](OC(C)=O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000085664593 KC Annotated Bother in-man COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000085664595 KC Annotated Bother in-man COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000085664598 KC Annotated Bother in-man COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@H](C)[C@@H](OC(C)=O)[C@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000085664601 KC Annotated Bother in-man COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000085664605 KC Annotated Bother in-man C=C(C)[C@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O ZINC000085773256 KC Annotated Mild in-man C=C(C)[C@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O ZINC000085773257 KC Annotated Mild in-man C=C(C)[C@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O ZINC000085773258 KC Annotated Mild in-man C=C[C@](C)(CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085773716 KC Annotated Mild in-man C=C[C@@](C)(CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085773717 KC Annotated Mild in-man C=C[C@](C)(CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085773718 KC Annotated Mild in-man C=C[C@@](C)(CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085773719 KC Annotated Mild in-man OC[C@@H]1O[C@H](O[C@@H]2[C@H]3c4c(O)cc(O)cc4O[C@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@H](c2ccc(O)c(O)c2)[C@H](O)C4)[C@H](O)[C@H](O)[C@@H]1O ZINC000085808804 KC Annotated Clean in-man OC[C@@H]1O[C@H](O[C@@H]2[C@H]3c4c(O)cc(O)cc4O[C@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@@H](c2ccc(O)c(O)c2)[C@H](O)C4)[C@H](O)[C@H](O)[C@@H]1O ZINC000085808808 KC Annotated Clean in-man OC[C@@H]1O[C@H](O[C@@H]2[C@H]3c4c(O)cc(O)cc4O[C@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C4)[C@H](O)[C@H](O)[C@@H]1O ZINC000085808814 KC Annotated Clean in-man OC[C@@H]1O[C@H](O[C@@H]2[C@H]3c4c(O)cc(O)cc4O[C@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@@H](c2ccc(O)c(O)c2)[C@@H](O)C4)[C@H](O)[C@H](O)[C@@H]1O ZINC000085808818 KC Annotated Clean in-man COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@]1(Oc2c(cc4cc(C)oc(=O)c4c2O)[C@@H](O)[C@H]1O)[C@@H]3O ZINC000085814911 KC Annotated Mild COc1cc(C(=O)OC[C@H]2O[C@H]3c4c(cc(O)c(OC)c4O)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000085849490 KC Annotated Anodyne COc1cc(-c2oc3cc4c(c(O)c3c(=O)c2OC)OCO4)ccc1O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085863143 KC Annotated Anodyne in-man COc1cc(-c2oc3cc4c(c(O)c3c(=O)c2OC)OCO4)ccc1O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000085863150 KC Annotated Anodyne in-man O=C1C[C@@]2(CO)[C@H]3CC[C@@H]4C[C@@]3(CC[C@H]2c2ccoc21)C[C@@]4(O)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085880523 KC Annotated Anodyne in-man O=C1C[C@]2(CO)[C@H](CC[C@@]34C[C@@H](CC[C@@H]32)[C@](O)(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C4)c2ccoc21 ZINC000085880526 KC Annotated Anodyne in-man C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)O[C@H]1O[C@@H](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 ZINC000085910934 KC Annotated Mild in-man C=C[C@@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)O[C@H]1O[C@@H](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 ZINC000085910936 KC Annotated Mild in-man C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)O[C@@H]1O[C@@H](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 ZINC000085910937 KC Annotated Mild in-man C=C[C@@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)O[C@@H]1O[C@@H](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 ZINC000085910939 KC Annotated Mild in-man O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O ZINC000085927085 KC Annotated Clean in-man O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O ZINC000085927090 KC Annotated Clean in-man O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000085927095 KC Annotated Clean in-man O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@@H](O[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ZINC000085927099 KC Annotated Clean in-man Cc1cc(=O)c2c(O)cc(O)c([C@H]3O[C@@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@@H](O)[C@H]3O)c2o1 ZINC000085943591 KC Annotated Clean in-man Cc1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@@H](O)[C@H]3O)c2o1 ZINC000085943594 KC Annotated Clean in-man C=C[C@](C)(CC/C=C(\CO)CC/C=C(\C)C[C@H](O)/C=C(\C)C(=O)O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085944842 KC Annotated Mild in-man C=C[C@@](C)(CC/C=C(\CO)CC/C=C(\C)C[C@H](O)/C=C(\C)C(=O)O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085944844 KC Annotated Mild in-man C=C[C@](C)(CC/C=C(\CO)CC/C=C(\C)C[C@H](O)/C=C(\C)C(=O)O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085944845 KC Annotated Mild in-man C=C[C@@](C)(CC/C=C(\CO)CC/C=C(\C)C[C@H](O)/C=C(\C)C(=O)O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085944847 KC Annotated Mild in-man CN1C(=O)[C@]2(CO)NC(=O)[C@@]1(Cc1ccccc1)SS[C@@]1(CO)NC(=O)[C@](Cc3ccccc3)(NC1=O)SS2 ZINC000085981394 KC Annotated Reactive C=C1CC[C@H]2[C@](C)(CO[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CCC[C@]2(C)[C@@H]1CC/C(C)=C\CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085992484 KC Annotated Mild in-man C=C1CC[C@H]2[C@](C)(CO[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CCC[C@]2(C)[C@@H]1CC/C(C)=C\CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085992486 KC Annotated Mild in-man C=C1CC[C@H]2[C@](C)(CO[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CCC[C@]2(C)[C@@H]1CC/C(C)=C\CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000085992487 KC Annotated Mild in-man C=C1CC[C@H]2[C@](C)(CO[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CCC[C@]2(C)[C@@H]1CC/C(C)=C\CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000085992488 KC Annotated Mild in-man CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@@H]3O[C@@]321 ZINC000085997047 KC Annotated Anodyne in-man CC1(C)O[C@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@@H]3O[C@@]321 ZINC000085997048 KC Annotated Anodyne in-man CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]1CC(=O)[C@@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@@H]3O[C@@]321 ZINC000085997049 KC Annotated Anodyne in-man CC1(C)O[C@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@@H]3O[C@@]321 ZINC000085997050 KC Annotated Anodyne in-man COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@H](O[C@H]3[C@@H](Oc4ccc(/C=C/C(=O)c5ccc(O)cc5O)cc4)O[C@@H](CO)[C@@H](O)[C@H]3O)[C@@H]2O)ccc1O ZINC000086007435 KC Annotated Mild in-man COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@H](O[C@H]3[C@@H](Oc4ccc(/C=C/C(=O)c5ccc(O)cc5O)cc4)O[C@@H](CO)[C@@H](O)[C@H]3O)[C@@H]2O)ccc1O ZINC000086007439 KC Annotated Mild in-man COc1cc(/C=C/C(=O)OC[C@]2(O)CO[C@@H](O[C@H]3[C@@H](Oc4ccc(/C=C/C(=O)c5ccc(O)cc5O)cc4)O[C@@H](CO)[C@@H](O)[C@H]3O)[C@@H]2O)ccc1O ZINC000086007443 KC Annotated Mild in-man COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@@H](Oc4ccc(/C=C/C(=O)c5ccc(O)cc5O)cc4)O[C@@H](CO)[C@@H](O)[C@H]3O)[C@@H]2O)ccc1O ZINC000086007446 KC Annotated Mild in-man 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)c1cc(O)c(O)c(O)c1 ZINC000086026027 KC Annotated Clean in-man 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)c1cc(O)c(O)c(O)c1 ZINC000086026029 KC Annotated Clean in-man 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)c1cc(O)c(O)c(O)c1 ZINC000086026033 KC Annotated Clean in-man 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)c1cc(O)c(O)c(O)c1 ZINC000086026036 KC Annotated Clean in-man C[C@@]12CC(=O)c3occc3[C@@H]1CC[C@]13C[C@H](C[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H]12)[C@](O)(CO)C3 ZINC000086029145 KC Annotated Anodyne in-man C[C@]12CC(=O)c3occc3[C@@H]1CC[C@]13C[C@H](C[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@H]21)[C@](O)(CO)C3 ZINC000086029150 KC Annotated Anodyne in-man C[C@@]12CC(=O)c3occc3[C@H]1CC[C@]13C[C@H](C[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H]12)[C@](O)(CO)C3 ZINC000086029155 KC Annotated Anodyne in-man C[C@]12CC(=O)c3occc3[C@H]1CC[C@]13C[C@H](C[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@H]21)[C@](O)(CO)C3 ZINC000086029160 KC Annotated Anodyne in-man COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@@H](OC)C[C@H]4C(C)=C(OC)[C@@H](O[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@@H]([C@@]34C)[C@]2(C)C1=O ZINC000086044206 KC Annotated Mild in-man COC1=C[C@H](C)[C@H]2C[C@H]3O[C@@H](OC)C[C@H]4C(C)=C(OC)[C@@H](O[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@@H]([C@@]34C)[C@]2(C)C1=O ZINC000086044208 KC Annotated Mild in-man COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@@H](OC)C[C@H]4C(C)=C(OC)[C@@H](O[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000086044211 KC Annotated Mild in-man COC1=C[C@H](C)[C@H]2C[C@H]3O[C@@H](OC)C[C@H]4C(C)=C(OC)[C@@H](O[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000086044213 KC Annotated Mild in-man COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](S/C(CC/C=C/[S@](C)=O)=N/OS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O ZINC000086052334 KC Annotated Mild in-man COc1cc(/C=C/C(=O)OC[C@@H]2O[C@@H](S/C(CC/C=C/[S@](C)=O)=N/OS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O ZINC000086052335 KC Annotated Mild in-man COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](S/C(CC/C=C/[S@](C)=O)=N/OS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000086052336 KC Annotated Mild in-man COc1cc(/C=C/C(=O)OC[C@@H]2O[C@@H](S/C(CC/C=C/[S@](C)=O)=N/OS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O ZINC000086052337 KC Annotated Mild in-man NC(=O)CCOCCOCCOCCOCCOCCC(=O)[C@@H](N)CCCCNC(=O)c1ccc([N+](=O)[O-])o1 ZINC000087528337 KC Annotated Bother in-vitro NC(=O)CCOCCOCCOCCOCCOCCC(=O)[C@H](N)CCCCNC(=O)c1ccc([N+](=O)[O-])o1 ZINC000087528339 KC Annotated Bother in-vitro C=CC[C@H]1O[C@H]2C=C[C@H]3O[C@@H]4[C@@H](C[C@@H]3O[C@@H]2C=C[C@@H]1O)O[C@H]1CC=C[C@H](/C=C/[C@H](O)CO)O[C@@H]1[C@H]4O ZINC000087530049 KC Annotated Mild in-vitro COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCC(=O)N(C)C[C@H](O)CO)=N2)n1 ZINC000088285723 KC Annotated Anodyne CO[C@@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)CO)[C@H]1O[C@]2(C[C@@H](O)[C@H](C)[C@H](CCO)O2)C(C)(C)[C@H]1OP(=O)(O)O ZINC000089866619 KC Annotated Anodyne CO[C@@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)CO)[C@H]1O[C@]2(C[C@@H](O)[C@H](C)[C@@H](CCO)O2)C(C)(C)[C@H]1OP(=O)(O)O ZINC000089866620 KC Annotated Anodyne CO[C@@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)CO)[C@H]1O[C@@]2(C[C@@H](O)[C@H](C)[C@H](CCO)O2)C(C)(C)[C@H]1OP(=O)(O)O ZINC000089866621 KC Annotated Anodyne CO[C@@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)CO)[C@H]1O[C@@]2(C[C@@H](O)[C@H](C)[C@@H](CCO)O2)C(C)(C)[C@H]1OP(=O)(O)O ZINC000089866622 KC 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@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000095098938 KC Annotated Anodyne in-vitro biogenic COc1cc(CCC(=O)CC(=O)/C=C/c2ccc(O[C@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O ZINC000095099054 KC Annotated Mild in-vitro biogenic COc1cc(CCC(=O)CC(=O)/C=C/c2ccc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O ZINC000095099056 KC Annotated Mild in-vitro biogenic COc1cc(CCC(=O)CC(=O)/C=C/c2ccc(O[C@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)ccc1O ZINC000095099059 KC Annotated Mild in-vitro biogenic COc1cc(CCC(=O)CC(=O)/C=C/c2ccc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)ccc1O ZINC000095099060 KC Annotated Mild in-vitro biogenic COc1cc(CC[C@H](O)CC(=O)CCc2ccc(O[C@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O ZINC000095099065 KC Annotated Anodyne in-vitro biogenic COc1cc(CC[C@@H](O)CC(=O)CCc2ccc(O[C@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O ZINC000095099067 KC Annotated Anodyne in-vitro biogenic COc1cc(CC[C@H](O)CC(=O)CCc2ccc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O ZINC000095099068 KC Annotated Anodyne in-vitro biogenic COc1cc(CC[C@@H](O)CC(=O)CCc2ccc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O ZINC000095099069 KC Annotated Anodyne in-vitro biogenic 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](CO)[C@H]2C(=O)O)OCO4)cc(OC)c1O ZINC000095099110 KC Annotated Anodyne in-vitro biogenic 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](CO)[C@H]2C(=O)O)OCO4)cc(OC)c1O ZINC000095099112 KC Annotated Anodyne in-vitro biogenic 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](CO)[C@H]2C(=O)O)OCO4)cc(OC)c1O ZINC000095099114 KC Annotated Anodyne in-vitro biogenic 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](CO)[C@H]2C(=O)O)OCO4)cc(OC)c1O ZINC000095099116 KC Annotated Anodyne in-vitro biogenic 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(C)=O)[C@H]1[C@@H]2OC(=O)c1ccccc1 ZINC000095099202 KC Annotated Anodyne in-vitro biogenic C=C1C(=O)O[C@@]23C[C@@H]1CCC(CO[C@H]1O[C@H](CO)[C@H](OC(=O)C(=C)[C@@H]4CC[C@@H](CO)[C@@H]5C(=O)C=C(C)[C@]5(O)C4)[C@@H](O)[C@@H]1O)=C2C(=O)C=C3C ZINC000095099376 KC Annotated Anodyne in-vitro biogenic C[C@H]1C(=O)O[C@@H]([C@H]2O[C@]34C[C@H]5[C@@H](C[C@@H]6O[C@@H]7CC(=O)[C@@]5(C)[C@@]6(O)C7=O)[C@@H]5C[C@H](O3)[C@@H]([C@@H]54)[C@@]2(C)O)[C@@H]1C ZINC000095099417 KC Annotated Anodyne in-vitro biogenic COc1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc2c(=O)oc3c(OC)c(C(=O)c4cc(O)c(O)c(O)c4)cc4c(=O)oc1c2c34 ZINC000095485930 KC Annotated Clean in-vitro biogenic C=C(CO)C(=O)O[C@H]1C[C@@]2(C)OC(=O)[C@H](CC)[C@]2(O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 ZINC000095486039 KC Annotated Mild in-vitro biogenic 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](O)[C@H](CN31)N4C)C(=O)C(C)=C(OC)C2=O ZINC000095486222 KC Annotated Mild in-vitro biogenic C[C@H](C(=O)NCCS(=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 ZINC000095535644 KC 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]2CCCN2C(=O)[C@@H](N)C(C)C)[C@H](O)[C@H](C)O1 ZINC000095536702 KC Annotated Clean CCCCCCCC(=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 ZINC000095536884 KC Annotated Mild NCCCCN1CC(=O)N(Cc2ccccc2)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N(Cc2ccccc2)CC(=O)N(CCCCN)CC1=O ZINC000095537373 KC Annotated Anodyne NCCCCN(CC(=O)O)C(=O)CN(CCCCN)C(=O)CN(Cc1ccccc1)C(=O)CN(CCCCN)C(=O)CN(CCCCN)C(=O)CNCc1ccccc1 ZINC000095537392 KC Annotated Anodyne CCCCC/C=C\CCC(=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 ZINC000095537970 KC Annotated Anodyne CCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@@H](CO)NC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000095538008 KC Annotated Anodyne CCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@H](CO)NC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000095538009 KC 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)Cc3ccc(O)cc3)[C@@H]2O)C=C1 ZINC000095539266 KC Annotated Mild O=C(OC[C@H]1O[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)[C@@H]1O)c1cc(O)c(O)c(O)c1 ZINC000095539404 KC Annotated Clean C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=CC3=C5C[C@](C)(C(=O)O)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 ZINC000095539764 KC 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=C5C[C@](C)(C(=O)O)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 ZINC000095539765 KC 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=C5C[C@](C)(C(=O)O)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 ZINC000095539766 KC 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=C5C[C@](C)(C(=O)O)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 ZINC000095539767 KC Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCN1C(=O)C=CC1=O)C[C@]3(C)CO[C@H]1C[C@H](N)[C@](C)(O)[C@H](C)O1 ZINC000095539845 KC Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCN1C(=O)C=CC1=O)C[C@]3(C)CO[C@@H]1C[C@H](N)[C@](C)(O)[C@H](C)O1 ZINC000095539846 KC Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@]3(C)CO[C@H]1C[C@H](N)[C@](C)(O)[C@H](C)O1 ZINC000095539881 KC Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@]3(C)CO[C@@H]1C[C@H](N)[C@](C)(O)[C@H](C)O1 ZINC000095539882 KC 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]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O ZINC000095540498 KC 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]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O ZINC000095540499 KC 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)c1cccnc1CC[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@]4(C)O ZINC000095540549 KC 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)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@]4(C)O ZINC000095540550 KC 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@]4(C)O ZINC000095540605 KC 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@]4(C)O ZINC000095540606 KC 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@]4(C)O ZINC000095540608 KC Annotated Anodyne CC(=O)N[C@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000095540799 KC Annotated Bother CC(=O)N[C@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000095540800 KC Annotated Bother CC(=O)N[C@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000095540801 KC Annotated Bother CC(=O)N[C@H]1[C@H](OCC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000095540802 KC Annotated Bother C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC/C=C\c3ccc(O)cc3)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000095540805 KC Annotated Mild CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](Oc3ccc(O)cc3[C@@H]3CC(=O)c4c(O)cc(O)cc4O3)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O ZINC000095541323 KC 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@]4(C)O ZINC000095541346 KC 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@]4(C)O ZINC000095541347 KC 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@]4(C)O ZINC000095541348 KC 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@]4(C)O ZINC000095541349 KC 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)Cc3ccc(O)cc3)[C@@H](OC(=O)Cc3ccccc3)[C@@H]2O)C=C1 ZINC000095541464 KC Annotated Mild COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@H](SCCO)C1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000095541505 KC Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@H](SCCO)C1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000095541506 KC Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@H](SCCO)C1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 ZINC000095541507 KC Annotated Reactive COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C[C@H](SCCO)C1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 ZINC000095541508 KC 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(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095541602 KC Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(C)=O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095542095 KC Annotated Clean CCNC(=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)SC2(C)C)C(C)(C)S1 ZINC000095542262 KC Annotated Anodyne CCNC(=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)SC2(C)C)C(C)(C)S1 ZINC000095542263 KC Annotated Anodyne CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@H](O)[C@@]4(C)[C@H]5[C@H](C[C@]4(CO)C3=CC[C@H]2[C@]1(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)[C@@H]5CC(=O)C=C(C)C ZINC000095542868 KC Annotated Anodyne C#CC[C@@H]1C(=O)N[C@H]([C@H](O)C(C)C)C(=O)N[C@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N1C ZINC000095543414 KC Annotated Mild 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]5C[C@@H](O)CC[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 ZINC000095543770 KC Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](O/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)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095544055 KC 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](CO)C(=O)N2C)N(C)C3=O)cc1 ZINC000095544873 KC Annotated Anodyne in-vitro biogenic 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](CO)NC(=O)[C@@H]1CCCC[C@H]1N ZINC000095545416 KC Annotated Anodyne C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@H](N)Cc4ccc(O)cc4)nn3)CC2)n1 ZINC000095546063 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)n1 ZINC000095546064 KC Annotated Mild C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCCC)nn3)CC2)n1 ZINC000095546069 KC Annotated Mild 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)CC(C)C)NC(=O)[C@@H]1CNCC[C@H]1N ZINC000095546076 KC Annotated Anodyne COC(=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)OC)SC2(C)C)C(C)(C)S1 ZINC000095546175 KC Annotated Anodyne NCCC[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CCCC[C@H]1N ZINC000095546213 KC Annotated Anodyne 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)CC(C)C)NC(=O)[C@@H]1CCCC[C@H]1N ZINC000095546226 KC Annotated Anodyne CCNC(=O)[C@@H](NC(=O)Cc1cccs1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3cccs3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000095546265 KC 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](NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CNCC[C@H]1N)C(C)C ZINC000095546338 KC Annotated Anodyne CC(C)[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)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CNCC[C@H]1N ZINC000095546378 KC Annotated Anodyne CC(=O)OC[C@@H]1O[C@@H](O/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)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095546379 KC Annotated Mild 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]1CNCC[C@H]1N ZINC000095546381 KC 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]1CNCC[C@H]1N ZINC000095546385 KC 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)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CNCC[C@H]1N ZINC000095546386 KC Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[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]5C[C@H](OC)C[C@@]54O)[C@@H]4[C@@H](C(=O)OC)OC[C@@]14[C@@H]32 ZINC000095547921 KC Annotated Anodyne CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3/C(=N\NC(=O)OCc4ccc(OC)cc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O ZINC000095547982 KC Annotated Reactive C[C@]1(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 ZINC000095548060 KC Annotated Anodyne CC[C@H](C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[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]5C[C@@H](OC)C[C@@]54O)[C@@H]4[C@@H](C(=O)OC)OC[C@@]14[C@@H]32 ZINC000095548717 KC 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)OCCNC(=O)c1cccc2cc3ccccc3nc12)C(N)=O ZINC000095549889 KC 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)OCCNC(=O)c1cccc2cc3ccccc3nc12)C(N)=O ZINC000095549890 KC 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)OCCNC(=O)c1cccc2cc3ccccc3nc12)C(N)=O ZINC000095549891 KC 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)OCCNC(=O)c1cccc2cc3ccccc3nc12)C(N)=O ZINC000095549892 KC 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)NCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000095550041 KC Annotated Clean CC(=O)N[C@H]1[C@H](OCC(=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 ZINC000095550042 KC 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)NCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O ZINC000095550043 KC Annotated Clean CC(=O)N[C@@H]1[C@H](OCC(=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 ZINC000095550044 KC Annotated Clean CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccc(-n3cc(COC(=O)Nc4cnc(N5CCOCC5)c(C(F)(F)F)c4)nn3)cc2C(F)F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO ZINC000095550394 KC Annotated Anodyne CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccc(-n3cc(COC(=O)Nc4ccc(OCC(F)(F)F)nc4)nn3)cc2C(F)F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO ZINC000095550887 KC Annotated Anodyne C[C@H]1NC(=O)[C@@H]2Cc3ccc(O)c(c3)Oc3ccc(cc3)[C@@H](O)[C@H](C(=O)N2C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C)NC1=O ZINC000095550903 KC Annotated Anodyne C[C@@H]1NC(=O)[C@@H]2Cc3ccc(O)c(c3)Oc3ccc(cc3)[C@@H](O)[C@H](C(=O)N2C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C)NC1=O ZINC000095550904 KC 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)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000095551301 KC 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)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000095551302 KC 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)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000095551303 KC 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)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000095551304 KC Annotated Anodyne O=C(O[C@@H]1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)[C@@H](O)O[C@H](CO)[C@H]1O)c1cc(O)c(O)c(O)c1 ZINC000095551845 KC Annotated Clean O=C(O[C@@H]1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2Oc2c(O)cc3c(=O)oc4c(O)c(O)cc5c(=O)oc2c3c45)[C@@H](O)O[C@H](CO)[C@H]1O)c1cc(O)c(O)c(O)c1 ZINC000095551945 KC Annotated Clean O=C(O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1Oc1c(O)cc2c(=O)oc3c(O)c(O)cc4c(=O)oc1c2c34)c1cc(O)c(O)c(O)c1 ZINC000095551946 KC Annotated Clean C/C(=N/NC(=N)N)c1cc(NC(=O)NCCCN(C)CCCNC(=O)Nc2cc(/C(C)=N\NC(=N)N)cc(/C(C)=N/NC(=N)N)c2)cc(/C(C)=N\NC(=N)N)c1 ZINC000095551989 KC Annotated Mild C/C(=N/NC(=N)N)c1cc(NC(=O)NCCCN(C)CCCNC(=O)Nc2cc(/C(C)=N\NC(=N)N)cc(/C(C)=N\NC(=N)N)c2)cc(/C(C)=N\NC(=N)N)c1 ZINC000095551990 KC 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](N)[C@H]1O ZINC000095553461 KC Annotated Clean CCCCC[C@@H](CC(=O)N1N=CCC[C@H]1C(=O)N[C@H]1COC(=O)[C@H]2CCCNN2C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O)C(=O)O ZINC000095559791 KC Annotated Anodyne CCCCC[C@H](CC(=O)N1N=CCC[C@H]1C(=O)N[C@H]1COC(=O)[C@H]2CCCNN2C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O)C(=O)O ZINC000095559792 KC Annotated Anodyne CCCCC[C@@H](CC(=O)N1N=CCC[C@@H]1C(=O)N[C@H]1COC(=O)[C@H]2CCCNN2C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O)C(=O)O ZINC000095559793 KC Annotated Anodyne CCCCC[C@H](CC(=O)N1N=CCC[C@@H]1C(=O)N[C@H]1COC(=O)[C@H]2CCCNN2C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O)C(=O)O ZINC000095559794 KC Annotated Anodyne S=c1[nH]cnc2c1ncn2CCOCCOCCn1cc(COCCOCCOCCNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)nn1 ZINC000095564166 KC Annotated Anodyne CCCCCCCCCCCCSCC(C)(C)/[N+]([O-])=C/c1ccc(CNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)CO)cc1 ZINC000095564897 KC Annotated Mild O=C(O)[C@@H]1O[C@@H](Oc2ccc(COC(=O)N(CCCl)CCCl)cc2[N+](=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O ZINC000095565154 KC Annotated Reactive O=C(CCCc1cc(OS(=O)(=O)O)ccc1OS(=O)(=O)O)N1CCc2c(ccc(OS(=O)(=O)O)c2OS(=O)(=O)O)C1 ZINC000095565798 KC 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)O[C@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095566244 KC 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)O[C@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095566245 KC 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)O[C@@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095566246 KC 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)O[C@@H]4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl ZINC000095566247 KC Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@@]3(O)Cn4c(=O)ccc(=O)n4C[C@@]3(OC(=O)NCc3ccccc3F)C2)cc1 ZINC000095568441 KC Annotated Anodyne CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O)O[C@]23CCCO3)C1 ZINC000095568843 KC Annotated Mild Cc1ccc(S(=O)(=O)N2C[C@@]3(O)Cn4c(=O)ccc(=O)n4C[C@@]3(OC(=O)NCC3CCCCC3)C2)cc1 ZINC000095570051 KC Annotated Anodyne CCCCCCn1c(=O)n2n(c1=O)[C@@H]1CN(S(=O)(=O)c3ccc(C)cc3)C[C@]1(O)[C@@H](OC(=O)NC1CC1)C2 ZINC000095571075 KC Annotated Anodyne COc1cc(/C=C/C(=O)OC[C@H]2O[C@]3(COC(C)(C)O[C@@H]4[C@@H](O)[C@@H]5OC(C)(C)OC[C@H]5O[C@@H]4O3)[C@@H](O)[C@@H]2O)ccc1OC(C)=O ZINC000095571923 KC Annotated Anodyne COc1cc([C@@H]2Oc3c(O)cc(/C=C/C(=O)O[C@@H]4C[C@](C)(O)[C@H]5[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)OC=C[C@H]54)cc3[C@H]2CO)ccc1O ZINC000095572197 KC Annotated Anodyne Cc1ccc2c(c1)C(=O)C(=O)N2CCn1cc(Cn2ccc(=O)n(Cc3cn(CCN4C(=O)C(=O)c5cc(C)ccc54)nn3)c2=O)nn1 ZINC000095574164 KC Annotated Anodyne CC(/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)=C\C(=O)O[C@@H]1C[C@](C)(O)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@H]21 ZINC000095575163 KC Annotated Anodyne COc1cccc2c1C(=O)c1ccc3cc(C)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3c1C2=O ZINC000095575981 KC Annotated Clean O=C1C(=O)N(CCCn2cc(Cn3ccc(=O)n(Cc4cn(CCCN5C(=O)C(=O)c6cc(F)ccc65)nn4)c3=O)nn2)c2ccc(F)cc21 ZINC000095577179 KC Annotated Anodyne CC(C)C[C@H](CN(C=O)[C@H](Cc1ccccc1)CN(C=O)CCN(C=O)CCN(C=O)[C@@H](CN)Cc1ccc(O)cc1)NS(C)(=O)=O ZINC000095578437 KC Annotated Anodyne O=C1C(=O)N(CCn2cc(Cn3ccc(=O)n(Cc4cn(CCN5C(=O)C(=O)c6cc(F)ccc65)nn4)c3=O)nn2)c2ccc(F)cc21 ZINC000095580536 KC Annotated Anodyne CC(C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O ZINC000095581126 KC Annotated Anodyne CC(C)[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O ZINC000095582958 KC 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](O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095586536 KC 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](O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095586537 KC 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](O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095586538 KC 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](O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095586539 KC Annotated Anodyne CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(=O)[C@H](C)CCc4ccncc4C(=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 ZINC000095586884 KC Annotated Anodyne CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(=O)[C@@H](C)CCc4ccncc4C(=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 ZINC000095586885 KC Annotated Anodyne CN1CCN(CCCNc2cc3c(=O)n(CCCN4CCOCC4)c(=O)c4c(NCCCN5CCN(C)CC5)cc5c(=O)n(CCCN6CCOCC6)c(=O)c2c5c34)CC1 ZINC000095592159 KC Annotated Bother CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@@H](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 ZINC000095592909 KC Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@@H](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 ZINC000095592910 KC Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@@H](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 ZINC000095592911 KC Annotated Anodyne CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@@H](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 ZINC000095592912 KC 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(C)=O)C(=O)C[C@]1(C)[C@H]4[C@H](O)[C@@H]2O ZINC000095593002 KC Annotated Mild O=C(O)[C@H]1Cc2c(OS(=O)(=O)O)ccc(OS(=O)(=O)O)c2CN1C(=O)CCCCc1cc(OS(=O)(=O)O)ccc1OS(=O)(=O)O ZINC000095593012 KC Annotated Anodyne O=C(O)[C@@H]1Cc2c(OS(=O)(=O)O)ccc(OS(=O)(=O)O)c2CN1C(=O)CCCCc1cc(OS(=O)(=O)O)ccc1OS(=O)(=O)O ZINC000095593013 KC Annotated Anodyne CN1C(=O)[C@@]2(S)C[C@]3([C@]45C[C@]6(S)C(=O)N(C)[C@](S)(CO)C(=O)N6[C@H]4Nc4ccccc45)c4ccccc4N[C@@H]3N2C(=O)[C@@]1(S)CO ZINC000095593052 KC Annotated Mild COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(OS(=O)(=O)O)cc(O)c5C(=O)[C@@H]4OS(=O)(=O)O)ccc3O[C@@H]2COS(=O)(=O)O)ccc1OS(=O)(=O)O ZINC000095597942 KC Annotated Anodyne CC(=O)N[n+]1ccn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 ZINC000095597996 KC Annotated Anodyne Cc1ccc(S(=O)(=O)N2C[C@H]3n4c(=O)ccc(=O)n4C[C@H](OC(=O)Nc4c(C)noc4C)[C@@]3(O)C2)cc1 ZINC000095600932 KC Annotated Anodyne CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N=C4C=CC(=Nc5c(C)c(O)c6c(c5O)[C@H](COC(N)=O)[C@@]5(OC)[C@@H]7N[C@@H]7CN65)C=C4)C3=O)N1C[C@H]1N[C@H]12 ZINC000095606145 KC Annotated Mild CO[C@]12[C@@H](COC(N)=O)c3c(O)c(N=C4C=CC(=NC5=C(C)C(=O)C6=C(C5=O)[C@H](COC(N)=O)[C@@]5(OC)[C@@H]7N[C@@H]7CN65)C=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 ZINC000095606146 KC Annotated Mild COC(=O)[C@H](CCOCCCN[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 ZINC000095606324 KC Annotated Clean COC(=O)[C@H](CCOCCCN[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 ZINC000095606325 KC Annotated Clean COC(=O)[C@H](CCOCCCN[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 ZINC000095606326 KC Annotated Clean COC(=O)[C@H](CCOCCCN[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 ZINC000095606327 KC 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)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000095606443 KC 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)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O ZINC000095606444 KC 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)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000095606445 KC 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)Nc2ccc3c(c2)CN2C(=O)c4ccccc4C2=N3)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000095606446 KC Annotated Anodyne CC#CCC[C@H](O)[C@H](C[C@H](O)[C@@H](O)[C@]1(O)O[C@H](C[C@H](COC)O[C@H]2C[C@](C)(O)[C@@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@H](C)O2)[C@H](C)[C@H](O)[C@H]1C)OC ZINC000095606727 KC Annotated Mild C[C@@]1(CO)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 ZINC000095607002 KC Annotated Anodyne COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)C[C@H](NC(C)=O)C(=O)O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095607127 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC[C@H](NC(C)=O)C(N)=O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095607185 KC Annotated Clean COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC[C@H](NC(C)=O)C(=O)O)C[C@@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000095607189 KC 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](N)[C@H]1O ZINC000095607333 KC Annotated Clean 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]5C[C@@H](O)CC[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 ZINC000095607500 KC Annotated Anodyne CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](CO)[C@H](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 ZINC000095607727 KC Annotated Anodyne CNC(=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(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 ZINC000095607733 KC Annotated Anodyne O=c1c2cc(NCCCN3CCOCC3)c3c(=O)n(CCCN4CCOCC4)c(=O)c4cc(NCCCN5CCOCC5)c(c(=O)n1CCCN1CCOCC1)c2c43 ZINC000095607768 KC Annotated Bother COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@@H](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 ZINC000095608475 KC Annotated Clean O=C1OC[C@H]2O[C@@H](O)[C@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]3[C@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000095609594 KC 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)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000095609662 KC 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)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000095609663 KC 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)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000095609664 KC 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)OCCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000095609665 KC 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)OCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000095609910 KC 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)OCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000095609911 KC 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)OCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000095609912 KC 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)OCCNC(=O)c2cccc3cc4ccccc4nc23)C(N)=O)[C@@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000095609913 KC Annotated Bother 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](N)[C@@H](O)[C@H](C)O1 ZINC000095609991 KC 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](N)[C@H](O)[C@H](C)O1 ZINC000095609992 KC 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](N)[C@@H](O)[C@H](C)O1 ZINC000095609993 KC 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](N)[C@H](O)[C@H](C)O1 ZINC000095609994 KC Annotated Reactive COC(=O)[C@]1(C)Nc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc3c(c2C1=O)C[C@H](Br)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000095610534 KC Annotated Reactive COC(=O)[C@]1(C)Nc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc3c(c2C1=O)C[C@H](Br)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000095610535 KC Annotated Reactive COC(=O)[C@]1(C)Nc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc3c(c2C1=O)C[C@H](Br)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000095610536 KC Annotated Reactive COC(=O)[C@]1(C)Nc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc3c(c2C1=O)C[C@H](Br)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 ZINC000095610537 KC Annotated Reactive CCNC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@H]2N[C@@H]([C@H](NC(=O)c3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000095610552 KC Annotated Anodyne CCNC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000095610553 KC Annotated Anodyne CN(C)C(=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)N(C)C)SC2(C)C)C(C)(C)S1 ZINC000095610744 KC Annotated Anodyne CCNC(=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)SC2(C)C)C(C)(C)S1 ZINC000095611460 KC 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)Cc2ccc(OP(=O)(O)O)cc2)[C@@H](O)[C@@H](C)O1 ZINC000095612233 KC Annotated Clean COC(=O)[C@H](CCOCCN[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 ZINC000095612656 KC Annotated Clean COC(=O)[C@H](CCOCCN[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 ZINC000095612657 KC Annotated Clean COC(=O)[C@H](CCOCCN[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 ZINC000095612658 KC Annotated Clean COC(=O)[C@H](CCOCCN[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 ZINC000095612659 KC Annotated Clean NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)Nc1cc2oc3cc(=[N+](CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc-3nc2c2ccccc12 ZINC000095612952 KC Annotated Bother CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](Oc3ccc(O)cc3[C@@H]3CC(=O)c4c(O)cc(O)cc4O3)[C@@H]2OC(C)=O)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000095614866 KC Annotated Anodyne C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC/C=C/c3ccc(O)cc3)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000095614870 KC Annotated Mild CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O[C@@H]2OC[C@](O)(CO)[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]5O)[C@]4(C)[C@H]3CC[C@@]21C ZINC000095614925 KC Annotated Anodyne COc1cc2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000095615081 KC Annotated Anodyne O=C1OC[C@@H](O)[C@H]([C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]2[C@H]4O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000095615589 KC Annotated Clean in-vivo CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](Oc3ccc(O)cc3[C@@H]3CC(=O)c4c(O)cc(O)cc4O3)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O ZINC000095615722 KC Annotated Anodyne CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](Oc3ccc(O)cc3[C@@H]3CC(=O)c4c(O)cc(O)cc4O3)[C@@H]2OC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O ZINC000095615831 KC 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](O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095615890 KC 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](O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095615891 KC 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](O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095615892 KC 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](O)[C@@H]2OC(C)=O)[C@]4(C)O ZINC000095615893 KC Annotated Anodyne CC(=O)[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 ZINC000095615916 KC Annotated Reactive CC(=O)[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 ZINC000095615917 KC Annotated Reactive C[C@H](O)[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 ZINC000095615936 KC Annotated Reactive C[C@@H](O)[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 ZINC000095615937 KC Annotated Reactive C[C@H](O)[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 ZINC000095615938 KC Annotated Reactive C[C@@H](O)[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 ZINC000095615939 KC Annotated Reactive CC(=O)C1=CO[C@H]2C[C@H]3[C@@H]4CC=C5C[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@@H]12 ZINC000095615981 KC Annotated Mild 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)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 ZINC000095615987 KC 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)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 ZINC000095615988 KC 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)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 ZINC000095615989 KC 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)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 ZINC000095615990 KC 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]2O)[C@]4(C)O ZINC000095616006 KC 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]2O)[C@]4(C)O ZINC000095616007 KC 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]2O)[C@]4(C)O ZINC000095616008 KC 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]2O)[C@]4(C)O ZINC000095616009 KC Annotated Anodyne O=C(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c2oc(=O)c3cc(O)c(O)c4oc(=O)c1c2c43)c1cc(O)c(O)c(O)c1 ZINC000095616031 KC Annotated Clean O=C(OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c2oc(=O)c3cc(O)c(O)c4oc(=O)c1c2c43)c1cc(O)c(O)c(O)c1 ZINC000095616032 KC Annotated Clean CC(=O)[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1([C@@]45c6ccccc6N[C@@H]4N4C(=O)[C@]6(C(C)=O)SS[C@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O ZINC000095616061 KC Annotated Reactive O=C1OC[C@@H](O)[C@H]([C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]2[C@@H]4O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000095616064 KC Annotated Clean 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](O)C(=O)[C@@]1(O)C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@]21C ZINC000095617291 KC Annotated Anodyne N=C1N[C@H]2N3C(N)=N[C@@H](O)[C@]34[C@@H](Cl)[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H]4[C@@]2(O)N1 ZINC000095617378 KC Annotated Reactive C/C(=C\[C@@H]1C[C@](C)(O)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4[C@@H](O)C=C5[C@@H](C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1)CO ZINC000095617430 KC Annotated Anodyne O=C1C(O)=C[C@]2([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@@]1(O)C(=O)C=C([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)[C@@H]12 ZINC000095618152 KC Annotated Mild in-man O=C1C(O)=C[C@]2([C@H]3Oc4cc(O)cc(O)c4C[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@@]1(O)C(=O)C=C([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)[C@@H]12 ZINC000095618153 KC Annotated Mild in-man O=C1C(O)=C[C@]2([C@@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@@]1(O)C(=O)C=C([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)[C@@H]12 ZINC000095618154 KC Annotated Mild in-man O=C1C(O)=C[C@]2([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3)C(=C1O)C(=O)[C@@]1(O)C(=O)C=C([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)[C@@H]12 ZINC000095618155 KC Annotated Mild in-man C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(CO)[C@](CO)([C@H](O)C[C@@H](CO)[C@]23C[C@@H](c2ccoc2)O[C@H]3O)[C@@]1(CO)CC(=O)O ZINC000095619971 KC Annotated Anodyne in-man endogenous O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[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 ZINC000095620382 KC Annotated Clean in-man O=C(OC[C@@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[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 ZINC000095620383 KC Annotated Clean in-man O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O ZINC000095628251 KC Annotated Clean 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@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(OC)cc1 ZINC000095630261 KC 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](OC)[C@H](C)O1 ZINC000095670467 KC Annotated Clean COC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)[C@H](C)N)N1[C@@H](O)[C@@H]3[C@@H](OC)c4c(O)c(C)c(OC)c(O)c4[C@H]([C@@H]1C2)N3C ZINC000095680035 KC Annotated Mild COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CN1CCOCC1)[C@H](C)CO2 ZINC000095681149 KC Annotated Anodyne COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CN1CCOCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O ZINC000095693630 KC Annotated Anodyne C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095709812 KC Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095709814 KC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN2CCOCC2)Oc2ncc(C#CCN(C)C)cc2C1=O ZINC000095709816 KC Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095709818 KC Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095709820 KC Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095709823 KC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc2ncc(C#CCN(C)C)cc2C1=O ZINC000095709824 KC Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1 ZINC000095709826 KC 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)[C@H](O)[C@H](C)O1 ZINC000095749622 KC Annotated Clean O=C(CN1CCCN(CC(=O)CN2C(=O)c3ccccc3C2=O)CC1)CN1C(=O)c2ccccc2C1=O ZINC000095755701 KC Annotated Anodyne COC(=O)c1c2oc(c1C(=O)OC)C(=O)N(C)Cc1cn(nn1)C[C@@H](Cc1ccccc1)NC(=O)N[C@H](CO)CC2 ZINC000095783770 KC Annotated Anodyne COC(=O)c1c2oc(c1C(=O)OC)C(=O)N(C)Cc1cn(nn1)C[C@H](Cc1ccccc1)NC(=O)N[C@H](CO)CC2 ZINC000095784266 KC Annotated Anodyne COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](NC[C@@H]2CCCO2)[C@@H]1O ZINC000095784402 KC Annotated Anodyne COCC(=O)N1CC2(CCN(C(=O)CN3CCOCC3)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO ZINC000095793738 KC Annotated Anodyne COCC(=O)N1CC2(CCN(C(=O)CN3CCOCC3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO ZINC000095793741 KC Annotated Anodyne CCS(=O)(=O)N1CC2(C1)CN(S(=O)(=O)c1cn(C)cn1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095796381 KC Annotated Anodyne CCS(=O)(=O)N1CC2(C1)CN(S(=O)(=O)c1cn(C)cn1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095796383 KC Annotated Anodyne C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1cccc(C#N)c1 ZINC000095810195 KC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(C#N)c2)OCc2cn(nn2)CCCC1=O ZINC000095810199 KC Annotated Mild C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2C#N)OCc2cn(nn2)CCCC1=O ZINC000095810300 KC Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccccc1C#N ZINC000095818439 KC Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)S(=O)(=O)c1ccccc1C#N ZINC000095818441 KC Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1ccccc1C#N ZINC000095818442 KC Annotated Mild C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)S(=O)(=O)c1ccccc1C#N ZINC000095818444 KC Annotated Mild C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1cccc(C#N)c1 ZINC000095818564 KC Annotated Mild C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1cccc(C#N)c1 ZINC000095818677 KC Annotated Mild C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@H](N)[C@@H]1O ZINC000095827598 KC Annotated Clean 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)[C@H]1[C@H]2OC(=O)c1ccccc1 ZINC000095859742 KC 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@H]1[C@H]2OC(=O)c1ccc(OC)cc1 ZINC000095859743 KC Annotated Anodyne COCC(=O)N1CCC2(CC1)CN(C(=O)CN1CCOCC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095865883 KC Annotated Anodyne COCC(=O)N1CCC2(CC1)CN(C(=O)CN1CCOCC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C ZINC000095865884 KC Annotated Anodyne CCS(=O)(=O)N1CC2(CN(C(=O)CN3CCOCC3)[C@@H](CO)c3c2c2ccc(OC)cc2n3C)C1 ZINC000095865912 KC Annotated Anodyne CCS(=O)(=O)N1CC2(CN(C(=O)CN3CCOCC3)[C@H](CO)c3c2c2ccc(OC)cc2n3C)C1 ZINC000095865913 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4cc(F)cc(F)c4)CC[C@@H]32)c1 ZINC000095885329 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4cc(F)cc(F)c4)CC[C@@H]32)c1 ZINC000095885330 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4cc(F)cc(F)c4)CC[C@@H]32)c1 ZINC000095885331 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4cc(F)cc(F)c4)CC[C@H]32)c1 ZINC000095885332 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4cc(F)cc(F)c4)CC[C@H]32)c1 ZINC000095885333 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4cc(F)cc(F)c4)CC[C@H]32)c1 ZINC000095885334 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4cc(F)cc(F)c4)CC[C@H]32)c1 ZINC000095885335 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCc4cc(F)cc(F)c4)CC[C@@H]32)c1 ZINC000095885336 KC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1 ZINC000095885647 KC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1 ZINC000095885648 KC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1 ZINC000095885649 KC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1 ZINC000095885650 KC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1 ZINC000095885651 KC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1 ZINC000095885652 KC Annotated Anodyne CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1 ZINC000095885653 KC Annotated Anodyne CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1 ZINC000095885654 KC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@@H]32)c1 ZINC000095885870 KC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)c1 ZINC000095885871 KC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)c1 ZINC000095885872 KC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@@H]32)c1 ZINC000095885873 KC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCCCN4CCOCC4)CC[C@@H]32)c1 ZINC000095885874 KC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)c1 ZINC000095885875 KC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCCCN4CCOCC4)CC[C@@H]32)c1 ZINC000095885876 KC Annotated Anodyne Cc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCCCN4CCOCC4)CC[C@H]32)c1 ZINC000095885877 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NC4Cc5ccccc5C4)CC[C@H]32)c1 ZINC000095886996 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NC4Cc5ccccc5C4)CC[C@H]32)c1 ZINC000095886997 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NC4Cc5ccccc5C4)CC[C@@H]32)c1 ZINC000095886998 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NC4Cc5ccccc5C4)CC[C@@H]32)c1 ZINC000095886999 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NC4Cc5ccccc5C4)CC[C@@H]32)c1 ZINC000095887000 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NC4Cc5ccccc5C4)CC[C@H]32)c1 ZINC000095887001 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@@H]32)c1 ZINC000095887021 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@@H]32)c1 ZINC000095887022 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@H]32)c1 ZINC000095887023 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@H]32)c1 ZINC000095887024 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@@H]32)c1 ZINC000095887025 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@H]32)c1 ZINC000095887026 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@@H]32)c1 ZINC000095887027 KC Annotated Anodyne Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@H]32)c1 ZINC000095887028 KC Annotated Anodyne O=C1[C@@H](O)[C@H](O[C@H]2CCCCc3ccc(O)c(c3)Oc3ccc(cc3)CC2)O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O ZINC000095908893 KC Annotated Anodyne in-vitro biogenic OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](O[C@H]3CCCCc4ccc(O)c(c4)Oc4ccc(cc4)CC3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O ZINC000095908895 KC Annotated Anodyne in-vitro biogenic CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@]23O)[C@@]2(C)CC[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=C12 ZINC000095909220 KC Annotated Anodyne COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC2=O)[C@]3(OC(C)=O)CC1 ZINC000095909297 KC Annotated Anodyne in-vitro biogenic C/C(=C/CC/C(C)=C/CO)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@@H]3CC[C@](C)(O)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095909370 KC Annotated Anodyne in-vitro biogenic C/C(=C/CC[C@@H](C)CCO)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@@H]3CC[C@](C)(O)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095909371 KC Annotated Anodyne in-vitro biogenic COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]2O[C@@H]2OC=C(C(=O)O)[C@H]3C[C@H](O)[C@H](C)[C@@H]23)cc1OC ZINC000095909410 KC Annotated Anodyne in-vitro biogenic COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]2O[C@@H]2OC=C(C(=O)O)[C@H]3C[C@H](O)[C@H](C)[C@@H]23)cc1 ZINC000095909411 KC Annotated Anodyne in-vitro biogenic C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1c(O)cc(O)cc1-c1cccc(O)c1 ZINC000095909426 KC Annotated Mild in-vitro biogenic CC[C@H]1NC(=O)[C@@H]2CC=C(Cl)N2C(=O)[C@@H](CC)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O ZINC000095909681 KC Annotated Anodyne in-vitro biogenic C[C@@]12C[C@@H](c3ccoc3)OC(=O)C1=CC[C@]1(C)[C@H]2C[C@H]2COC(=O)[C@@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095909713 KC Annotated Anodyne in-vitro biogenic COC(=O)C1=C2CC[C@](C)(O)[C@@H]2[C@@H](O[C@H]2O[C@H](CCC(=O)/C=C\c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2O)O[C@H]1OC ZINC000095909880 KC Annotated Mild in-vitro biogenic C=C1C[C@@]23CC[C@@H]4[C@@](C)(CO[C@@H]5O[C@H](CO[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)CC[C@@]4(C)[C@@H]2CC[C@@H]1C3 ZINC000095910260 KC 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@]3(O)[C@]4(C)CO[C@@]3(C)C(=O)C[C@H]4[C@@H](O)[C@H]12 ZINC000095910321 KC Annotated Mild in-vitro biogenic 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(=O)CO)C(=C1C)C2(C)C ZINC000095910324 KC Annotated Anodyne in-vitro biogenic O=C1OC[C@@H](O)[C@H]([C@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]2[C@H]4O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O ZINC000095910440 KC Annotated Clean C=C[C@@]1(C)CC/C=C(\C)C(=O)OC[C@H]2O[C@@H](O[C@@](C)(C=C)CC/C=C(\C)C(=O)OC[C@H]3O[C@@H](O1)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@@H]2O ZINC000095910502 KC Annotated Anodyne C=C(CO[C@H]1O[C@@H](COC(=O)/C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1Oc2cc(C(C)=O)c(O)cc2[C@@H]1O ZINC000095910818 KC Annotated Mild in-vitro biogenic 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]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C ZINC000095911347 KC Annotated Mild in-vitro biogenic COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(COC(=O)/C=C/c3cc(OC)c4c(c3)[C@@H](CO)[C@H](c3ccc(O)c(OC)c3)O4)[C@H]2O)ccc1O ZINC000095911756 KC 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@H]5O[C@H]5CC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 ZINC000095911853 KC 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@]1(OC3(C)C)[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000095911864 KC Annotated Anodyne in-vitro biogenic C[C@@H]1O[C@@H](Oc2ccc(CCN(C)C)cc2)[C@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ZINC000095911921 KC Annotated Anodyne CC(=O)O[C@H]1C[C@@]2(O)[C@@H](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 ZINC000095912007 KC 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](OC(=O)CO)C(=C1C)C2(C)C ZINC000095912008 KC Annotated Anodyne in-vitro biogenic C/C(=C\CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)Cc2ccc(O)cc2)[C@H]1OC(=O)Cc1ccc(O)cc1 ZINC000095912273 KC Annotated Anodyne in-vitro biogenic C/C(=C\CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)Cc2ccc(O)c(O)c2)[C@H]1OC(=O)Cc1ccc(O)c(O)c1 ZINC000095912274 KC Annotated Clean in-vitro biogenic C/C(=C\CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)Cc2ccc(O)cc2)[C@H]1OC(=O)Cc1ccc(O)c(O)c1 ZINC000095912275 KC Annotated Clean in-vitro biogenic C/C(=C\CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)Cc2ccc(O)c(O)c2)[C@H]1OC(=O)Cc1ccc(O)cc1 ZINC000095912276 KC Annotated Clean 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](O)[C@H]1OC(=O)Cc1ccc(O)c(O)c1 ZINC000095912277 KC Annotated Clean in-vitro biogenic C[C@@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)Cc3ccc(O)cc3)[C@H]2OC(=O)Cc2ccc(O)cc2)CC(=O)O1 ZINC000095912281 KC Annotated Anodyne in-vitro biogenic C/C(=C\CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)Cc2ccccc2)[C@H]1OC(=O)Cc1ccc(O)c(O)c1 ZINC000095912282 KC Annotated Clean in-vitro biogenic 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](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 ZINC000095912511 KC Annotated Mild CC(=O)O[C@H]1CC[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@@]34O[C@@](CO)([C@@H]5O[C@H]5[C@H](OC(C)=O)[C@@]12C)[C@H](Cl)[C@@H]3OC(=O)[C@@H]4C ZINC000095912552 KC Annotated Reactive in-vitro biogenic CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](C=C(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 ZINC000095912635 KC 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](OC(=O)[C@@]5(C)O)[C@H]1[C@H]23)O4 ZINC000095912716 KC Annotated Anodyne in-vitro biogenic 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@@]5(C)O)[C@H]1[C@H]23)O4 ZINC000095912719 KC Annotated Anodyne in-vitro biogenic CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)[C@H]2C[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@](O)(CO)[C@@H]12 ZINC000095913376 KC Annotated Anodyne in-vitro biogenic CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)[C@H]2C[C@H](OC(=O)/C=C\c3ccc(O)cc3)[C@](O)(CO)[C@@H]12 ZINC000095913377 KC Annotated Anodyne in-vitro biogenic COc1cc2c(O[C@@H]3OC[C@](O)(CO)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000095913420 KC Annotated Anodyne in-vitro biogenic CC1=CC(=O)CC(C)(C)[C@@]1(O)/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 ZINC000095913425 KC Annotated Mild in-vitro biogenic COc1cc(CCCO[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12 ZINC000095913461 KC Annotated Anodyne in-vitro biogenic COc1ccc(C[C@]2(OC)COC(=O)[C@H]2Cc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC ZINC000095913511 KC Annotated Anodyne in-vitro biogenic COc1c(O)cc2c(=O)oc3c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000095913622 KC Annotated Bother in-vitro biogenic COc1c(O)cc2c(=O)oc3c(O[C@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4O)c(O)cc4c(=O)oc1c2c34 ZINC000095913623 KC 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]4O)c(O)cc4c(=O)oc(c1O)c2c34 ZINC000095913624 KC Annotated Bother in-vitro biogenic COc1cc2c(=O)oc3c(O[C@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4O)c(O)cc4c(=O)oc(c1O)c2c34 ZINC000095913625 KC Annotated Bother in-vitro biogenic CC(=O)OC[C@@]1(O)[C@@H](OC(C)=O)[C@@]23O[C@@]14OC(C)(C)[C@@H]1C(=O)CC[C@](O)([C@@H]2C=C(C)[C@@H]3OC(C)=O)[C@H]14 ZINC000095913847 KC Annotated Anodyne in-vitro biogenic COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O ZINC000095913951 KC Annotated Anodyne in-vitro biogenic O=C1C[C@H](c2ccc(O)cc2)c2c(O)cc(O)c3c(=O)c(O)c(oc23)-c2cc(O)c(O)c(c2)O[C@@H]2O[C@H](CO1)[C@@H](O)[C@H](O)[C@H]2O ZINC000095913956 KC Annotated Clean in-vitro biogenic CO[C@H]1CC(=O)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](C)[C@H](O)[C@H](OC)[C@H]3OC(C)=O)[C@@H](C)O2)[C@@H](C)O1 ZINC000095914271 KC Annotated Anodyne CO[C@H]1CC(=O)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](C)[C@H](O)[C@H](OC)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1 ZINC000095914272 KC 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(CO)=C(C)C(=O)O1 ZINC000095914359 KC Annotated Mild in-vitro biogenic COC[C@]12CCC[C@]34[C@H](NC1)[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@]24O)[C@@H](OC)[C@H]1O ZINC000095914490 KC Annotated Anodyne in-vitro biogenic COc1cc(C(=O)OC[C@@H]2O[C@@H](OC(C)(C)[C@@H]3Cc4cc5ccc(=O)oc5c(O)c4O3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O ZINC000095914516 KC Annotated Anodyne in-vitro biogenic COc1cc2c(O[C@@H]3OC[C@](O)(CO)[C@H]3O[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 ZINC000095914541 KC 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](CO)C(=O)N2C)N(C)C3=O)cc1 ZINC000095914894 KC 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](CO)C(=O)N2C)N(C)C3=O)cc1 ZINC000095914896 KC 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(CO)[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095915004 KC Annotated Anodyne in-vitro biogenic C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5C[C@@](C)(C(=O)OC[C@H](O)[C@H](O)[C@H](O)CO)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@H](O)[C@H]1O ZINC000095915117 KC Annotated Anodyne COc1ccc(-c2cc3cc(CCCO[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(OC)c3o2)cc1OC ZINC000095918804 KC Annotated Anodyne in-vitro biogenic C[C@@H]1CC[C@H]([C@@H](CO[C@H]2O[C@@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O)[C@H]1C(=O)O ZINC000095918846 KC Annotated Anodyne in-vitro biogenic CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]13COC(=O)[C@]1(O)C1=C(C)[C@@H](O)C[C@@]1(C(C)(C)O)[C@@H](OC(=O)c1ccccc1)[C@H]23 ZINC000095918889 KC Annotated Anodyne in-vitro biogenic CC(=O)C[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](O)[C@H](O)[C@]12C ZINC000095918890 KC Annotated Anodyne in-vitro biogenic C=C(C)[C@@]12C[C@H](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 ZINC000095918913 KC Annotated Mild 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](O)[C@@]3(O)CO[C@H]2[C@H]31 ZINC000095918915 KC 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@]12CO)CO ZINC000095918973 KC 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)OC(C)=O)C[C@H](O)C(C)=C1[C@@H](O)[C@@H]2OC(C)=O ZINC000095919002 KC Annotated Mild in-vitro biogenic O=C(O)C[C@@H]1OC[C@H](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 ZINC000095919218 KC Annotated Clean in-vitro biogenic CC1=C(CO)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)C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000095919408 KC Annotated Anodyne COc1cc([C@@H]2Oc3c(O)cc(/C=C/CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3[C@H]2CO)cc(OC)c1OC ZINC000095919412 KC Annotated Anodyne in-vitro biogenic C=C(CCO)C(=O)OC[C@H]1O[C@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](CO)[C@H](c2ccc(O)c(OC)c2)O3)[C@H](O)[C@H](O)[C@H]1O ZINC000095919416 KC Annotated Mild in-vitro biogenic C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@@]4(CO)[C@@H](O)[C@]4(O)C(=O)[C@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O ZINC000095919467 KC Annotated Mild in-vitro biogenic C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)[C@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O ZINC000095919468 KC Annotated Mild in-vitro biogenic COc1cc(-c2oc3cc4c(c(O)c3c(=O)c2OC)OCO4)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000096015958 KC Annotated Anodyne OC[C@H]1O[C@@H](O[C@H]2[C@H]3c4c(O)cc(O)cc4O[C@]2(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c23)O[C@H](c2ccc(O)c(O)c2)[C@H](O)C4)[C@H](O)[C@@H](O)[C@H]1O ZINC000096016049 KC Annotated Clean COC(=O)[C@@H]1CN(CCO)CCS(=O)(=O)N1Cc1cn(Cc2ccccc2Br)nn1 ZINC000096019092 KC Annotated Anodyne COC(=O)[C@H]1CN(CCO)CCS(=O)(=O)N1Cc1cn(Cc2ccccc2Br)nn1 ZINC000096019093 KC Annotated Anodyne COC(=O)[C@@H]1CN(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(Cl)cc1 ZINC000096019623 KC Annotated Anodyne COC(=O)[C@H]1CN(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(Cl)cc1 ZINC000096019626 KC Annotated Anodyne COC(=O)[C@@H]1CN(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(OC)cc1 ZINC000096019672 KC Annotated Anodyne COC(=O)[C@H]1CN(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(OC)cc1 ZINC000096019674 KC Annotated Anodyne COc1ccc(Cn2cc(CN3C[C@@H](N4CCN(C5CCN(C)CC5)CC4)CS3(=O)=O)nn2)cc1 ZINC000096020916 KC Annotated Anodyne COc1ccc(Cn2cc(CN3C[C@H](N4CCN(C5CCN(C)CC5)CC4)CS3(=O)=O)nn2)cc1 ZINC000096020917 KC 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)=CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000096085346 KC Annotated Mild in-vitro N=C1N[C@H]2O[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](O)[C@]23N1 ZINC000096085654 KC Annotated Anodyne in-vitro CC(=O)O[C@H]1C[C@]2(O)C[C@]34OC(=O)[C@H](O)[C@H]3OC(C)(C)[C@@H]4CC[C@H]2[C@@]2(C)[C@@H](O)C[C@@H]3[C@H](C)[C@@H]([C@H]4OC(=O)[C@@]5(C)O[C@@H]45)O[C@@]132 ZINC000096085672 KC 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]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 ZINC000096085754 KC Annotated Anodyne in-vitro CC(C)O[C@@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O[C@H](COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O)[C@@H](O)[C@H](O)[C@H]1O ZINC000096086413 KC Annotated Anodyne COc1cc(/C=C/C(=O)O[C@H]2CO[C@@H](O[C@H]3[C@H](c4c(O)cc5oc(-c6ccc(O)cc6)cc(=O)c5c4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)cc(OC)c1O ZINC000096095319 KC Annotated Anodyne in-vitro COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O ZINC000096095321 KC Annotated Anodyne in-vitro CCNC(=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)SC2(C)C)C(C)(C)S1 ZINC000096126767 KC Annotated Anodyne C[C@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)NCC(=O)NCC(=O)COC(=O)c1c2ccccc2cc2ccccc12 ZINC000096130588 KC Annotated Bother C[C@H](O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)NCC(=O)NCC(=O)COC(=O)c1c2ccccc2cc2ccccc12 ZINC000096130590 KC Annotated Bother C[C@@H](O)[C@H](NC(=O)c1cccc(O)c1O)C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O ZINC000096174844 KC Annotated Clean O=C(O)CN(CC(=O)O)S(=O)(=O)[C@H](Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1 ZINC000096258541 KC Annotated Anodyne O=C(O)CN(CC(=O)O)S(=O)(=O)[C@@H](Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1 ZINC000096258542 KC Annotated Anodyne CC(C)OC(=O)CN[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000096888383 KC Annotated Clean CC(C)OC(=O)CN[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000096888384 KC 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)N3[C@@H](C#N)[C@H](C2)N1C ZINC000096900342 KC Annotated Mild C[C@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@@]5(O)OC(C)(C)[C@@H]6C[C@H](O)[C@H]3C(=O)[C@@]3(O[C@H]5[C@H](OC(=O)[C@]5(C)O)[C@@H]1[C@@]23C)O4 ZINC000096900424 KC Annotated Anodyne CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OCC(C)C)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000096900446 KC Annotated Mild 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@H](O)[C@H]1OC(C)(C)[C@@H]2CC[C@H]4C3=O ZINC000096900520 KC 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@@]31CO1)C(=O)[C@@H](O)C[C@@H]2O[C@H]1C[C@@](C)(O)[C@H](O)[C@H](C)O1 ZINC000096901501 KC 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)CCCC[C@@H]3CO3)O[C@H]2C)[C@H](O)C[C@H]1O ZINC000096902258 KC 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)CCCC[C@H]3CO3)O[C@H]2C)[C@H](O)C[C@H]1O ZINC000096902259 KC 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)Oc1c(OC)cccc1OC ZINC000096902454 KC Annotated Clean 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@@H](C)C(F)(F)F)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@H]2O ZINC000096903084 KC 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@H](C)C(F)(F)F)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000096903085 KC 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@H](C)C(F)(F)F)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@H]2O ZINC000096903086 KC Annotated Mild CCOC(=O)CN(C)[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000096903112 KC Annotated Clean CCOC(=O)CN(C)[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000096903113 KC Annotated Clean COC(=O)CCCC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)C[C@H]2O)C[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O ZINC000096903534 KC Annotated Anodyne CCOC(=O)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)OCC ZINC000096903664 KC Annotated Clean CCOC(=O)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)OCC ZINC000096903665 KC Annotated Clean COC(=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 ZINC000096903731 KC Annotated Clean COC(=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 ZINC000096903732 KC 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(C)=O)N3[C@@H](C#N)[C@H](C2)N1C ZINC000096903755 KC Annotated Mild CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1C(=O)OC ZINC000096903832 KC 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)Oc1ccccc1C(=O)OC ZINC000096903833 KC Annotated Anodyne CCOC(=O)CCN[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1 ZINC000096903847 KC Annotated Clean COCCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000096903875 KC Annotated Anodyne COCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 ZINC000096903876 KC Annotated Anodyne O=C1[C@H]2[C@H]3[C@@H]4C=C[C@H]([C@@H]3[C@H]2C(=O)N1CN1CCSCC1)[C@H]1C(=O)N(CN2CCSCC2)C(=O)[C@@H]41 ZINC000096904407 KC Annotated Anodyne 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@@H](C)C(F)(F)F)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@H]2O ZINC000096904453 KC 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](CO)OC)O[C@@H]23)O[C@H](C)[C@@H]1C ZINC000096904484 KC 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](O)COC)O[C@@H]23)O[C@H](C)[C@@H]1C ZINC000096904527 KC Annotated Mild 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]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C ZINC000096904616 KC Annotated Mild 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]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C ZINC000096904617 KC Annotated Mild O=C(O)CN(CC(=O)O)CC1=C[C@@H]2C(=CC1=O)Oc1cc(O)c(CN(CC(=O)O)CC(=O)O)cc1[C@@]21OC(=O)c2ccccc21 ZINC000096905164 KC Annotated Mild O=C(O)CN(CC(=O)O)CC1=C[C@@H]2C(=CC1=O)Oc1cc(O)c(CN(CC(=O)O)CC(=O)O)cc1[C@]21OC(=O)c2ccccc21 ZINC000096905165 KC Annotated Mild O=C(O)CN(CC(=O)O)CC1=C[C@H]2C(=CC1=O)Oc1cc(O)c(CN(CC(=O)O)CC(=O)O)cc1[C@@]21OC(=O)c2ccccc21 ZINC000096905166 KC Annotated Mild O=C(O)CN(CC(=O)O)CC1=C[C@H]2C(=CC1=O)Oc1cc(O)c(CN(CC(=O)O)CC(=O)O)cc1[C@]21OC(=O)c2ccccc21 ZINC000096905167 KC Annotated Mild CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CCC4=C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C=O)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1 ZINC000096905618 KC Annotated Anodyne C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O ZINC000096906189 KC Annotated Mild CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)CN)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C ZINC000096908005 KC Annotated Anodyne CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCSC)C(C)C)CCNC(=O)NCCCCN(CC(N)=O)C1=O ZINC000096908729 KC Annotated Anodyne CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H](C)SCCOCCS)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000096910548 KC Annotated Mild COCCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](CO)N2C(=O)CN1CCC(N2CCCCC2)CC1 ZINC000096913835 KC Annotated Anodyne COCCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](CO)N2C(=O)CN1CCC(N2CCCCC2)CC1 ZINC000096913836 KC 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@@H]5O[C@@]56OC(=O)[C@@](C)(O)[C@]46C)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@@]12C ZINC000096914864 KC Annotated Anodyne CC(=O)O[C@H]1[C@H]2[C@@H](C(=O)[C@H](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 ZINC000096914865 KC 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](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@@]12C ZINC000096914866 KC 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(C)=O)[C@]21C ZINC000096914868 KC 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@H]1C[C@@H]3O[C@@H]3[C@H](O)[C@@]12C ZINC000096914870 KC Annotated Anodyne CCC[C@H]1O[C@H](CC(=O)O)C[C@]2(SC[C@H](NC(C)=O)C(=O)O)C(=O)c3cccc(O)c3C(=O)[C@@]12O ZINC000096921446 KC Annotated Clean CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)SCCOCCSCC(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000096922004 KC Annotated Bother CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H](C)SCCOCCSCC(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000096922005 KC Annotated Bother O=C(CSCCOCCSCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000096922007 KC Annotated Bother CCOC(=O)CC(=O)NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000096922138 KC Annotated Anodyne CCOC(=O)CC(=O)NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1 ZINC000096922139 KC Annotated Anodyne O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)[C@@H]1CCCO1 ZINC000096922140 KC Annotated Anodyne O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)[C@H]1CCCO1 ZINC000096922141 KC Annotated Anodyne Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)[C@@H]5CCCO5)CC4)c(F)c3)C(=O)O2)nn1 ZINC000096922142 KC Annotated Anodyne Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)[C@H]5CCCO5)CC4)c(F)c3)C(=O)O2)nn1 ZINC000096922143 KC Annotated Anodyne O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1cccnc1 ZINC000096922148 KC Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(=O)CC)[C@@]2(C(=O)OC)CO[C@H]3[C@H]4O[C@]5(C)[C@H]6C[C@H](O[C@H]7OC=C[C@]67O)[C@]5(O)[C@@]4(C)[C@@H]4[C@]1(CC[C@]4(O)C(=O)OC)[C@@H]32 ZINC000096922396 KC Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(=O)CC)[C@@]2(C(=O)OC)CO[C@H]3[C@H]4O[C@]5(C)[C@H]6C[C@H](O[C@H]7OC=C[C@]67O)[C@]5(O)[C@@]4(C)[C@H]4[C@]1(CC[C@]4(O)C(=O)OC)[C@@H]32 ZINC000096922397 KC Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(=O)CC)[C@@]2(C(=O)OC)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@]1(CC[C@]4(O)C(=O)OC)[C@@H]32 ZINC000096922398 KC Annotated Anodyne C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(=O)CC)[C@@]2(C(=O)OC)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@]1(CC[C@]4(O)C(=O)OC)[C@@H]32 ZINC000096922399 KC Annotated Anodyne COc1cc(OC(C)=O)c2c(c1)C(=O)C1=C(C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1OC(C)=O ZINC000096922477 KC Annotated Mild CC(=O)C[C@H]1O[C@@H](S[S@@](=O)[C@@H]2O[C@H](CC(C)=O)[C@@H](OC(C)=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 ZINC000096927771 KC Annotated Reactive CC(=O)C[C@H]1O[C@@H](S[S@](=O)[C@@H]2O[C@H](CC(C)=O)[C@@H](OC(C)=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 ZINC000096927772 KC Annotated Reactive CN1CCN(CCCn2c(=O)c3cc(NCCCN4CCOCC4)c4c(=O)n(CCCN5CCN(C)CC5)c(=O)c5cc(NCCCN6CCOCC6)c(c2=O)c3c54)CC1 ZINC000096934739 KC Annotated Bother O=[P@]1(O)OC2C(O[P@@](=O)(O)O1)C1O[P@](=O)(O)O[P@](=O)(O)OC1C1O[P@](=O)(O)O[P@](=O)(O)OC21 ZINC000097975085 KC Annotated Anodyne O=C1N=C(O)[C@@H](Cc2ccc(OCCNc3ncccc3O[C@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)cc2)S1 ZINC000098043952 KC Annotated Anodyne in-man O=C1N=C(O)[C@H](Cc2ccc(OCCNc3ncccc3O[C@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)cc2)S1 ZINC000098043953 KC Annotated Anodyne in-man O=C1N=C(O)[C@@H](Cc2ccc(OCCNc3ncccc3O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)cc2)S1 ZINC000098043954 KC Annotated Anodyne in-man O=C1N=C(O)[C@H](Cc2ccc(OCCNc3ncccc3O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)cc2)S1 ZINC000098043955 KC Annotated Anodyne in-man NC(=O)[C@@H]1CCNC(=O)[C@H](CCCNC(=O)c2cnccn2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C/C=C\c2ccccc2)NC(=O)/C=C\C(=O)N1 ZINC000098207780 KC Annotated Anodyne NC(=O)[C@@H]1CCNC(=O)[C@H](CCCNC(=O)c2cnccn2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C/C=C/c2ccccc2)NC(=O)/C=C\C(=O)N1 ZINC000098207781 KC 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)CO)[C@@H]1O ZINC000098209224 KC Annotated Anodyne in-vitro CC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](O)C(C)(C)[C@@]2(O)O[C@@H](C[C@@H](OC)[C@H](O)C(=O)O1)C[C@@H](OC)[C@H]2O)CO ZINC000098209315 KC Annotated Anodyne C/C=C(\CCO[P@](=O)(O)OP(=O)(O)O)C[C@@]12Nc3cc(C)c(C)cc3N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C1=NC(=O)NC2=O ZINC000098209531 KC Annotated Anodyne C[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=C/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O ZINC000098209606 KC Annotated Anodyne in-vitro